BindingDB logo
myBDB logout

PubMed code 21413808

Compile data set for download or QSAR
Found 170 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095523
PNG
(CHEMBL285231 | [(S)-2-methyl-1-((S)-2-{(S)-2-methy...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nnc(Cc2cccc(C)c2)o1
Show InChI InChI=1S/C33H41N5O6/c1-20(2)27(29(39)31-37-36-26(44-31)18-24-14-9-11-22(5)17-24)34-30(40)25-15-10-16-38(25)32(41)28(21(3)4)35-33(42)43-19-23-12-7-6-8-13-23/h6-9,11-14,17,20-21,25,27-28H,10,15-16,18-19H2,1-5H3,(H,34,40)(H,35,42)/t25-,27-,28-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.0250n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50204512
PNG
(2-(7-phenylheptanoyl)oxazole-5-carbonitrile | CHEM...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncc(o1)C#N
Show InChI InChI=1S/C17H18N2O2/c18-12-15-13-19-17(21-15)16(20)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,13H,1-2,4,7-8,11H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095526
PNG
(CHEMBL24058 | [(S)-2-methyl-1-((S)-2-{(S)-2-methyl...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1noc(Cc2cccc(C)c2)n1
Show InChI InChI=1S/C33H41N5O6/c1-20(2)27(29(39)30-34-26(44-37-30)18-24-14-9-11-22(5)17-24)35-31(40)25-15-10-16-38(25)32(41)28(21(3)4)36-33(42)43-19-23-12-7-6-8-13-23/h6-9,11-14,17,20-21,25,27-28H,10,15-16,18-19H2,1-5H3,(H,35,40)(H,36,42)/t25-,27-,28-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.490n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50400823
PNG
(CHEMBL2204343)
Show SMILES O[Si]1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H23ClFNO2Si/c21-17-5-9-19(10-6-17)26(25)14-12-23(13-15-26)11-1-2-20(24)16-3-7-18(22)8-4-16/h3-10,25H,1-2,11-15H2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.550n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D2 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50400837
PNG
(CHEMBL2205678)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C1NCCO1
Show InChI InChI=1S/C26H38N4O6/c1-16(2)20(22(31)24-27-12-14-35-24)28-23(32)19-11-8-13-30(19)25(33)21(17(3)4)29-26(34)36-15-18-9-6-5-7-10-18/h5-7,9-10,16-17,19-21,24,27H,8,11-15H2,1-4H3,(H,28,32)(H,29,34)/t19-,20-,21-,24?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50204483
PNG
(7-phenyl-1-(5-(trifluoromethyl)oxazol-2-yl)heptan-...)
Show SMILES FC(F)(F)c1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C17H18F3NO2/c18-17(19,20)15-12-21-16(23-15)14(22)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50204490
PNG
(CHEMBL220784 | methyl 2-(7-phenylheptanoyl)oxazole...)
Show SMILES COC(=O)c1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C18H21NO4/c1-22-18(21)16-13-19-17(23-16)15(20)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.900n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50193921
PNG
(3-(2-(naphthalen-2-ylmethyl)phenyl)-N-(thiophen-2-...)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1Cc1ccc2ccccc2c1
Show InChI InChI=1S/C24H19NO3S2/c26-23(25-30(27,28)24-10-5-15-29-24)14-13-20-7-2-4-9-22(20)17-18-11-12-19-6-1-3-8-21(19)16-18/h1-16H,17H2,(H,25,26)/b14-13+
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of EP3 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036058
PNG
(CHEMBL354883 | benzyl (S)-1-((S)-2-(((S)-1,1,1-tri...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C24H32F3N3O5/c1-14(2)18(20(31)24(25,26)27)28-21(32)17-11-8-12-30(17)22(33)19(15(3)4)29-23(34)35-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13H2,1-4H3,(H,28,32)(H,29,34)/t17-,18-,19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
1.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of sigma 1 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50400835
PNG
(CHEMBL219660)
Show SMILES CC(=O)c1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C18H21NO3/c1-14(20)17-13-19-18(22-17)16(21)12-8-3-2-5-9-15-10-6-4-7-11-15/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50400836
PNG
(CHEMBL219659)
Show SMILES CN(C)C(=O)c1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C19H24N2O3/c1-21(2)19(23)17-14-20-18(24-17)16(22)13-9-4-3-6-10-15-11-7-5-8-12-15/h5,7-8,11-12,14H,3-4,6,9-10,13H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50400818
PNG
(CHEMBL2204339)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H17NO5S3/c25-22(24-32(28,29)23-10-5-15-30-23)14-12-18-7-3-4-9-21(18)31(26,27)20-13-11-17-6-1-2-8-19(17)16-20/h1-16H,(H,24,25)/b14-12+
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of EP3 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
2.84n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D2 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50204475
PNG
(1-(5-bromooxazol-2-yl)-7-phenylheptan-1-one | CHEM...)
Show SMILES Brc1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C16H18BrNO2/c17-15-12-18-16(20-15)14(19)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50400832
PNG
(CHEMBL220555)
Show SMILES Ic1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C16H18INO2/c17-15-12-18-16(20-15)14(19)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031199
PNG
(((S)-1-{(S)-2-[(S)-1-(Benzooxazole-2-carbonyl)-2-m...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C30H36N4O6/c1-18(2)24(26(35)28-31-21-13-8-9-15-23(21)40-28)32-27(36)22-14-10-16-34(22)29(37)25(19(3)4)33-30(38)39-17-20-11-6-5-7-12-20/h5-9,11-13,15,18-19,22,24-25H,10,14,16-17H2,1-4H3,(H,32,36)(H,33,38)/t22-,24-,25-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(HUMAN)
BDBM50400823
PNG
(CHEMBL2204343)
Show SMILES O[Si]1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H23ClFNO2Si/c21-17-5-9-19(10-6-17)26(25)14-12-23(13-15-26)11-1-2-20(24)16-3-7-18(22)8-4-16/h3-10,25H,1-2,11-15H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of sigma 1 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50400833
PNG
(CHEMBL220378)
Show SMILES FC(F)(F)C(=O)c1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C18H18F3NO3/c19-18(20,21)16(24)15-12-22-17(25-15)14(23)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50400823
PNG
(CHEMBL2204343)
Show SMILES O[Si]1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H23ClFNO2Si/c21-17-5-9-19(10-6-17)26(25)14-12-23(13-15-26)11-1-2-20(24)16-3-7-18(22)8-4-16/h3-10,25H,1-2,11-15H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4.73n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D3 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50204525
PNG
(2-(7-phenylheptanoyl)oxazole-5-carboxamide | CHEMB...)
Show SMILES NC(=O)c1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C17H20N2O3/c18-16(21)15-12-19-17(22-15)14(20)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2,(H2,18,21)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50400831
PNG
(CHEMBL220613)
Show SMILES Clc1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C16H18ClNO2/c17-15-12-18-16(20-15)14(19)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50154726
PNG
(6-(4-Fluoro-phenyl)-1-oxo-1,2,3,4-tetrahydro-[1,4]...)
Show SMILES Fc1ccc(cc1)-c1c(CN=O)c2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C18H14FN3O2/c19-12-6-4-11(5-7-12)16-15(10-21-24)13-2-1-3-14-17(13)22(16)9-8-20-18(14)23/h1-7H,8-10H2,(H,20,23)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50120724
PNG
(2-Phenyl-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol...)
Show SMILES O=C1NCCc2c([nH]c3cccc1c23)-c1ccccc1
Show InChI InChI=1S/C17H14N2O/c20-17-13-7-4-8-14-15(13)12(9-10-18-17)16(19-14)11-5-2-1-3-6-11/h1-8,19H,9-10H2,(H,18,20)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50400834
PNG
(CHEMBL220727)
Show SMILES O=Cc1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C17H19NO3/c19-13-15-12-18-17(21-15)16(20)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13H,1-2,4,7-8,11H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50400820
PNG
(CHEMBL2204337)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1Sc1ccc2ccccc2c1
Show InChI InChI=1S/C23H17NO3S3/c25-22(24-30(26,27)23-10-5-15-28-23)14-12-18-7-3-4-9-21(18)29-20-13-11-17-6-1-2-8-19(17)16-20/h1-16H,(H,24,25)/b14-12+
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of EP3 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50154739
PNG
(6-(4-Chloro-phenyl)-1-oxo-1,2,3,4-tetrahydro-[1,4]...)
Show SMILES Clc1ccc(cc1)-c1c(CN=O)c2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C18H14ClN3O2/c19-12-6-4-11(5-7-12)16-15(10-21-24)13-2-1-3-14-17(13)22(16)9-8-20-18(14)23/h1-7H,8-10H2,(H,20,23)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
Reactome pathway
KEGG

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
7.94n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50154759
PNG
(6-(4-Fluoro-phenyl)-7-(1-hydroxyimino-ethyl)-3,4-d...)
Show SMILES CC(N=O)c1c(-c2ccc(F)cc2)n2CCNC(=O)c3cccc1c23
Show InChI InChI=1S/C19H16FN3O2/c1-11(22-25)16-14-3-2-4-15-18(14)23(10-9-21-19(15)24)17(16)12-5-7-13(20)8-6-12/h2-8,11H,9-10H2,1H3,(H,21,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
9.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50154735
PNG
(1-Oxo-1,2,3,4-tetrahydro-[1,4]diazepino[6,7,1-hi]i...)
Show SMILES O=NCc1cn2CCNC(=O)c3cccc1c23
Show InChI InChI=1S/C12H11N3O2/c16-12-10-3-1-2-9-8(6-14-17)7-15(11(9)10)5-4-13-12/h1-3,7H,4-6H2,(H,13,16)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
9.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50400817
PNG
(CHEMBL2204340)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1OCc1ccc2ccccc2c1
Show InChI InChI=1S/C24H19NO4S2/c26-23(25-31(27,28)24-10-5-15-30-24)14-13-20-7-3-4-9-22(20)29-17-18-11-12-19-6-1-2-8-21(19)16-18/h1-16H,17H2,(H,25,26)/b14-13+
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
9.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of EP3 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
10.4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D3 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50154723
PNG
(6-(4-Fluoro-phenyl)-3,4-dihydro-2H-[1,4]diazepino[...)
Show SMILES Fc1ccc(cc1)-c1cc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C17H13FN2O/c18-13-6-4-11(5-7-13)15-10-12-2-1-3-14-16(12)20(15)9-8-19-17(14)21/h1-7,10H,8-9H2,(H,19,21)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50165843
PNG
(4'-{[3-(3,3,3-Trifluoro-propionylamino)-pyridin-2-...)
Show SMILES COC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CC(F)(F)F)cc1
Show InChI InChI=1S/C23H20F3N3O3/c1-32-22(31)18-6-3-2-5-17(18)16-10-8-15(9-11-16)14-28-21-19(7-4-12-27-21)29-20(30)13-23(24,25)26/h2-12H,13-14H2,1H3,(H,27,28)(H,29,30)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
11.8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at Bradykinin B1 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50400823
PNG
(CHEMBL2204343)
Show SMILES O[Si]1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H23ClFNO2Si/c21-17-5-9-19(10-6-17)26(25)14-12-23(13-15-26)11-1-2-20(24)16-3-7-18(22)8-4-16/h3-10,25H,1-2,11-15H2
Reactome pathway
KEGG

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
14.1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50400823
PNG
(CHEMBL2204343)
Show SMILES O[Si]1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H23ClFNO2Si/c21-17-5-9-19(10-6-17)26(25)14-12-23(13-15-26)11-1-2-20(24)16-3-7-18(22)8-4-16/h3-10,25H,1-2,11-15H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
16.6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D5 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50400819
PNG
(CHEMBL2204338)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1S(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H17NO4S3/c25-22(24-31(27,28)23-10-5-15-29-23)14-12-18-7-3-4-9-21(18)30(26)20-13-11-17-6-1-2-8-19(17)16-20/h1-16H,(H,24,25)/b14-12+
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
17n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of EP3 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50400862
PNG
(CHEMBL2205015)
Show SMILES COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1ccccc1)CCCc1cccnc1
Show InChI InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28?,29-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FKBP12


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036051
PNG
(((S)-1-{(S)-2-[(S)-1-(Benzothiazole-2-carbonyl)-2-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H36N4O5S/c1-18(2)24(26(35)28-31-21-13-8-9-15-23(21)40-28)32-27(36)22-14-10-16-34(22)29(37)25(19(3)4)33-30(38)39-17-20-11-6-5-7-12-20/h5-9,11-13,15,18-19,22,24-25H,10,14,16-17H2,1-4H3,(H,32,36)(H,33,38)/t22-,24-,25-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
25n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50400830
PNG
(CHEMBL219954)
Show SMILES CSc1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C17H21NO2S/c1-21-16-13-18-17(20-16)15(19)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
25n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036040
PNG
(((S)-2-Methyl-1-{(S)-2-[(S)-2-methyl-1-(oxazole-2-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1ncco1
Show InChI InChI=1S/C26H34N4O6/c1-16(2)20(22(31)24-27-12-14-35-24)28-23(32)19-11-8-13-30(19)25(33)21(17(3)4)29-26(34)36-15-18-9-6-5-7-10-18/h5-7,9-10,12,14,16-17,19-21H,8,11,13,15H2,1-4H3,(H,28,32)(H,29,34)/t19-,20-,21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
28n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50204506
PNG
(2-(7-phenylheptanoyl)oxazole-5-carboxylic acid | C...)
Show SMILES OC(=O)c1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C17H19NO4/c19-14(16-18-12-15(22-16)17(20)21)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2,(H,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50374375
PNG
(CHEMBL373906)
Show SMILES Fc1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C16H18FNO2/c17-15-12-18-16(20-15)14(19)11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,12H,1-2,4,7-8,11H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
38n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D5 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50154755
PNG
(7-{1-[(E)-Hydroxyimino]-ethyl}-3,4-dihydro-2H-[1,4...)
Show SMILES CC(N=O)c1cn2CCNC(=O)c3cccc1c23
Show InChI InChI=1S/C13H13N3O2/c1-8(15-18)11-7-16-6-5-14-13(17)10-4-2-3-9(11)12(10)16/h2-4,7-8H,5-6H2,1H3,(H,14,17)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
39n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (human))
BDBM50400843
PNG
(CHEMBL2205679)
Show SMILES COc1ccc(cc1)C(=O)Nc1cccnc1NCC1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C24H27N5O2/c1-31-21-6-4-19(5-7-21)24(30)28-22-3-2-12-26-23(22)27-17-18-10-15-29(16-11-18)20-8-13-25-14-9-20/h2-9,12-14,18H,10-11,15-17H2,1H3,(H,26,27)(H,28,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
39n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036057
PNG
(CHEMBL165525 | benzyl (S)-1-((S)-2-(((S)-3-methyl-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C=O
Show InChI InChI=1S/C23H33N3O5/c1-15(2)18(13-27)24-21(28)19-11-8-12-26(19)22(29)20(16(3)4)25-23(30)31-14-17-9-6-5-7-10-17/h5-7,9-10,13,15-16,18-20H,8,11-12,14H2,1-4H3,(H,24,28)(H,25,30)/t18-,19+,20+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
41n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50400818
PNG
(CHEMBL2204339)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H17NO5S3/c25-22(24-32(28,29)23-10-5-15-30-23)14-12-18-7-3-4-9-21(18)31(26,27)20-13-11-17-6-1-2-8-19(17)16-20/h1-16H,(H,24,25)/b14-12+
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
41n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of EP3 receptor in presence of 0.005 % HAS


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50204493
PNG
(1-(oxazol-2-yl)-7-phenylheptan-1-one | CHEMBL22012...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncco1
Show InChI InChI=1S/C16H19NO2/c18-15(16-17-12-13-19-16)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13H,1-2,4,7-8,11H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
48n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50182456
PNG
(CHEMBL202089 | methyl 4'-{[({1-[(3,3,3-trifluoropr...)
Show SMILES COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(CC2)NC(=O)CC(F)(F)F)cc1
Show InChI InChI=1S/C22H21F3N2O4/c1-31-19(29)17-5-3-2-4-16(17)15-8-6-14(7-9-15)13-26-20(30)21(10-11-21)27-18(28)12-22(23,24)25/h2-9H,10-13H2,1H3,(H,26,30)(H,27,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
63n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at Bradykinin B1 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50154754
PNG
(7-Hydroxymethyl-3,4-dihydro-2H-[1,4]diazepino[6,7,...)
Show SMILES OCc1cn2CCNC(=O)c3cccc1c23
Show InChI InChI=1S/C12H12N2O2/c15-7-8-6-14-5-4-13-12(16)10-3-1-2-9(8)11(10)14/h1-3,6,15H,4-5,7H2,(H,13,16)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
79n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50374374
PNG
(CHEMBL220938)
Show SMILES Cc1cnc(o1)C(=O)CCCCCCc1ccccc1
Show InChI InChI=1S/C17H21NO2/c1-14-13-18-17(20-14)16(19)12-8-3-2-5-9-15-10-6-4-7-11-15/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50154743
PNG
(3,4-Dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-one...)
Show SMILES O=C1NCCn2ccc3cccc1c23
Show InChI InChI=1S/C11H10N2O/c14-11-9-3-1-2-8-4-6-13(10(8)9)7-5-12-11/h1-4,6H,5,7H2,(H,12,14)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
105n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
107n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D1 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50154721
PNG
(1-Oxo-1,2,3,4-tetrahydro-[1,4]diazepino[6,7,1-hi]i...)
Show SMILES CO\N=C/c1cn2CCNC(=O)c3cccc1c23
Show InChI InChI=1S/C13H13N3O2/c1-18-15-7-9-8-16-6-5-14-13(17)11-4-2-3-10(9)12(11)16/h2-4,7-8H,5-6H2,1H3,(H,14,17)/b15-7-
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
121n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50400821
PNG
(CHEMBL2204336)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1Oc1ccc2ccccc2c1
Show InChI InChI=1S/C23H17NO4S2/c25-22(24-30(26,27)23-10-5-15-29-23)14-12-18-7-3-4-9-21(18)28-20-13-11-17-6-1-2-8-19(17)16-20/h1-16H,(H,24,25)/b14-12+
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
153n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of EP3 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50400823
PNG
(CHEMBL2204343)
Show SMILES O[Si]1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H23ClFNO2Si/c21-17-5-9-19(10-6-17)26(25)14-12-23(13-15-26)11-1-2-20(24)16-3-7-18(22)8-4-16/h3-10,25H,1-2,11-15H2
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
162n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D1 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (human))
BDBM50400842
PNG
(CHEMBL2205680)
Show SMILES COc1ccc(cc1)C(=O)NC1(CC1)C(=O)NCC1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C23H28N4O3/c1-30-20-4-2-18(3-5-20)21(28)26-23(10-11-23)22(29)25-16-17-8-14-27(15-9-17)19-6-12-24-13-7-19/h2-7,12-13,17H,8-11,14-16H2,1H3,(H,25,29)(H,26,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
175n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50400819
PNG
(CHEMBL2204338)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1S(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H17NO4S3/c25-22(24-31(27,28)23-10-5-15-29-23)14-12-18-7-3-4-9-21(18)30(26)20-13-11-17-6-1-2-8-19(17)16-20/h1-16H,(H,24,25)/b14-12+
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of EP3 receptor in presence of 0.005 % HAS


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50193921
PNG
(3-(2-(naphthalen-2-ylmethyl)phenyl)-N-(thiophen-2-...)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1Cc1ccc2ccccc2c1
Show InChI InChI=1S/C24H19NO3S2/c26-23(25-30(27,28)24-10-5-15-29-24)14-13-20-7-2-4-9-22(20)17-18-11-12-19-6-1-3-8-21(19)16-18/h1-16H,17H2,(H,25,26)/b14-13+
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
263n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of EP3 receptor in presence of 0.005 % HAS


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036059
PNG
(((S)-2-Methyl-1-{(S)-2-[(S)-2-methyl-1-(thiazole-2...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nccs1
Show InChI InChI=1S/C26H34N4O5S/c1-16(2)20(22(31)24-27-12-14-36-24)28-23(32)19-11-8-13-30(19)25(33)21(17(3)4)29-26(34)35-15-18-9-6-5-7-10-18/h5-7,9-10,12,14,16-17,19-21H,8,11,13,15H2,1-4H3,(H,28,32)(H,29,34)/t19-,20-,21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
270n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50400820
PNG
(CHEMBL2204337)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1Sc1ccc2ccccc2c1
Show InChI InChI=1S/C23H17NO3S3/c25-22(24-30(26,27)23-10-5-15-28-23)14-12-18-7-3-4-9-21(18)29-20-13-11-17-6-1-2-8-19(17)16-20/h1-16H,(H,24,25)/b14-12+
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
356n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of EP3 receptor in presence of 0.005 % HAS


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50154727
PNG
(1-Oxo-1,2,3,4-tetrahydro-[1,4]diazepino[6,7,1-hi]i...)
Show SMILES CO\N=C\c1cn2CCNC(=O)c3cccc1c23
Show InChI InChI=1S/C13H13N3O2/c1-18-15-7-9-8-16-6-5-14-13(17)11-4-2-3-10(9)12(11)16/h2-4,7-8H,5-6H2,1H3,(H,14,17)/b15-7+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
809n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human PARP-1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50400821
PNG
(CHEMBL2204336)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1Oc1ccc2ccccc2c1
Show InChI InChI=1S/C23H17NO4S2/c25-22(24-30(26,27)23-10-5-15-29-23)14-12-18-7-3-4-9-21(18)28-20-13-11-17-6-1-2-8-19(17)16-20/h1-16H,(H,24,25)/b14-12+
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.50E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of EP3 receptor in presence of 0.005 % HAS


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50400817
PNG
(CHEMBL2204340)
Show SMILES O=C(NS(=O)(=O)c1cccs1)\C=C\c1ccccc1OCc1ccc2ccccc2c1
Show InChI InChI=1S/C24H19NO4S2/c26-23(25-31(27,28)24-10-5-15-30-24)14-13-20-7-3-4-9-22(20)29-17-18-11-12-19-6-1-2-8-21(19)16-18/h1-16H,17H2,(H,25,26)/b14-13+
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.79E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of EP3 receptor in presence of 0.005 % HAS


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036043
PNG
(((S)-1-{(S)-2-[(S)-1-(Benzofuran-2-carbonyl)-2-met...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C31H37N3O6/c1-19(2)26(28(35)25-17-22-13-8-9-15-24(22)40-25)32-29(36)23-14-10-16-34(23)30(37)27(20(3)4)33-31(38)39-18-21-11-6-5-7-12-21/h5-9,11-13,15,17,19-20,23,26-27H,10,14,16,18H2,1-4H3,(H,32,36)(H,33,38)/t23-,26-,27-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.40E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50182459
PNG
(CHEMBL201717 | methyl 4'-[({2-methyl-2-[(3,3,3-tri...)
Show SMILES COC(=O)c1ccccc1-c1ccc(CNC(=O)C(C)(C)NC(=O)CC(F)(F)F)cc1
Show InChI InChI=1S/C22H23F3N2O4/c1-21(2,27-18(28)12-22(23,24)25)20(30)26-13-14-8-10-15(11-9-14)16-6-4-5-7-17(16)19(29)31-3/h4-11H,12-13H2,1-3H3,(H,26,30)(H,27,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
3.50E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at Bradykinin B1 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50400841
PNG
(CHEMBL2205681)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1Cc1cn[nH]c21
Show InChI InChI=1S/C19H22N2O/c1-19-7-6-15-14-5-3-13(22)8-11(14)2-4-16(15)17(19)9-12-10-20-21-18(12)19/h3,5,8,10,15-17,22H,2,4,6-7,9H2,1H3,(H,20,21)/t15-,16-,17+,19+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.08E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human estradiol 17beta-dehydrogenase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036038
PNG
(((S)-2-Methyl-1-{(S)-2-[(S)-2-methyl-1-(thiophene-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1cccs1
Show InChI InChI=1S/C27H35N3O5S/c1-17(2)22(24(31)21-13-9-15-36-21)28-25(32)20-12-8-14-30(20)26(33)23(18(3)4)29-27(34)35-16-19-10-6-5-7-11-19/h5-7,9-11,13,15,17-18,20,22-23H,8,12,14,16H2,1-4H3,(H,28,32)(H,29,34)/t20-,22-,23-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.30E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036042
PNG
(((S)-1-{(S)-2-[(S)-1-(1H-Benzoimidazole-2-carbonyl...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C30H37N5O5/c1-18(2)24(26(36)27-31-21-13-8-9-14-22(21)32-27)33-28(37)23-15-10-16-35(23)29(38)25(19(3)4)34-30(39)40-17-20-11-6-5-7-12-20/h5-9,11-14,18-19,23-25H,10,15-17H2,1-4H3,(H,31,32)(H,33,37)(H,34,39)/t23-,24-,25-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.60E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036055
PNG
(CHEMBL355477 | benzyl (S)-1-((S)-2-(((S)-4-methyl-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)=O
Show InChI InChI=1S/C24H35N3O5/c1-15(2)20(17(5)28)25-22(29)19-12-9-13-27(19)23(30)21(16(3)4)26-24(31)32-14-18-10-7-6-8-11-18/h6-8,10-11,15-16,19-21H,9,12-14H2,1-5H3,(H,25,29)(H,26,31)/t19-,20-,21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
8.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM17289
PNG
((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
9.50E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human estradiol 17beta-dehydrogenase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036052
PNG
(((S)-2-Methyl-1-{(S)-2-[(S)-2-methyl-1-(1-methyl-1...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2n1C
Show InChI InChI=1S/C31H39N5O5/c1-19(2)25(27(37)28-32-22-14-9-10-15-23(22)35(28)5)33-29(38)24-16-11-17-36(24)30(39)26(20(3)4)34-31(40)41-18-21-12-7-6-8-13-21/h6-10,12-15,19-20,24-26H,11,16-18H2,1-5H3,(H,33,38)(H,34,40)/t24-,25-,26-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.20E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50400840
PNG
(CHEMBL2205682)
Show SMILES COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](Cc5cn[nH]c45)[C@@H]3CCc2c1
Show InChI InChI=1S/C20H24N2O/c1-20-8-7-16-15-6-4-14(23-2)9-12(15)3-5-17(16)18(20)10-13-11-21-22-19(13)20/h4,6,9,11,16-18H,3,5,7-8,10H2,1-2H3,(H,21,22)/t16-,17-,18+,20+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.28E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human estradiol 17beta-dehydrogenase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036053
PNG
(CHEMBL355765 | {(S)-1-[(S)-2-((S)-1-Benzoyl-2-meth...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1ccccc1
Show InChI InChI=1S/C29H37N3O5/c1-19(2)24(26(33)22-14-9-6-10-15-22)30-27(34)23-16-11-17-32(23)28(35)25(20(3)4)31-29(36)37-18-21-12-7-5-8-13-21/h5-10,12-15,19-20,23-25H,11,16-18H2,1-4H3,(H,30,34)(H,31,36)/t23-,24-,25-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.60E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036046
PNG
(((S)-1-{(S)-2-[(S)-1-(Benzooxazol-2-yl-hydroxy-met...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(O)c1nc2ccccc2o1
Show InChI InChI=1S/C30H38N4O6/c1-18(2)24(26(35)28-31-21-13-8-9-15-23(21)40-28)32-27(36)22-14-10-16-34(22)29(37)25(19(3)4)33-30(38)39-17-20-11-6-5-7-12-20/h5-9,11-13,15,18-19,22,24-26,35H,10,14,16-17H2,1-4H3,(H,32,36)(H,33,38)/t22-,24-,25-,26?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036054
PNG
(((S)-2-Methyl-1-{(S)-2-[(S)-2-methyl-1-(pyridine-2...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1ccccn1
Show InChI InChI=1S/C28H36N4O5/c1-18(2)23(25(33)21-13-8-9-15-29-21)30-26(34)22-14-10-16-32(22)27(35)24(19(3)4)31-28(36)37-17-20-11-6-5-7-12-20/h5-9,11-13,15,18-19,22-24H,10,14,16-17H2,1-4H3,(H,30,34)(H,31,36)/t22-,23-,24-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.20E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM48630
PNG
((8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14...)
Show SMILES COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2c1
Show InChI InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
2.40E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human estradiol 17beta-dehydrogenase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50400839
PNG
(CHEMBL2205683)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1Cc1cnoc21
Show InChI InChI=1S/C19H21NO2/c1-19-7-6-15-14-5-3-13(21)8-11(14)2-4-16(15)17(19)9-12-10-20-22-18(12)19/h3,5,8,10,15-17,21H,2,4,6-7,9H2,1H3/t15-,16-,17+,19+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.94E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human estradiol 17beta-dehydrogenase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036050
PNG
(((S)-2-Methyl-1-{(S)-2-[(S)-2-methyl-1-(1-methyl-1...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nccn1C
Show InChI InChI=1S/C27H37N5O5/c1-17(2)21(23(33)24-28-13-15-31(24)5)29-25(34)20-12-9-14-32(20)26(35)22(18(3)4)30-27(36)37-16-19-10-7-6-8-11-19/h6-8,10-11,13,15,17-18,20-22H,9,12,14,16H2,1-5H3,(H,29,34)(H,30,36)/t20-,21-,22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
8.00E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50400838
PNG
(CHEMBL2205684)
Show SMILES COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](Cc5cnoc45)[C@@H]3CCc2c1
Show InChI InChI=1S/C20H23NO2/c1-20-8-7-16-15-6-4-14(22-2)9-12(15)3-5-17(16)18(20)10-13-11-21-23-19(13)20/h4,6,9,11,16-18H,3,5,7-8,10H2,1-2H3/t16-,17-,18+,20+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.25E+5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human estradiol 17beta-dehydrogenase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Gamma-amino-N-butyrate transaminase


(Homo sapiens)
BDBM50082127
PNG
(3-(ammoniomethyl)-2,6-difluorobenzenolate | 3-Amin...)
Show SMILES [NH3+]Cc1ccc(F)c([O-])c1F
Show InChI InChI=1S/C7H7F2NO/c8-5-2-1-4(3-10)6(9)7(5)11/h1-2,11H,3,10H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.30E+6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Competitive inhibition of GABA aminotransferase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Gamma-amino-N-butyrate transaminase


(Homo sapiens)
BDBM50073151
PNG
(4-(ammoniomethyl)-2,6-difluorobenzenolate | 4-Amin...)
Show SMILES NCc1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C7H7F2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H,3,10H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.10E+7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Competitive inhibition of GABA aminotransferase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50038189
PNG
(4'-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-y...)
Show SMILES CCc1nc2c(C)cc(C)nc2n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1
Show InChI InChI=1S/C30H28N4O3S/c1-4-27-32-28-20(2)18-21(3)31-29(28)34(27)19-22-14-16-23(17-15-22)25-12-8-9-13-26(25)38(36,37)33-30(35)24-10-6-5-7-11-24/h5-18H,4,19H2,1-3H3,(H,33,35)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at angiotensin 1 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50009718
PNG
(2-Ethyl-5,7-dimethyl-3-[2'-(1H-tetrazol-5-yl)-biph...)
Show SMILES CCc1nc2c(C)cc(C)nc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C24H23N7/c1-4-21-26-22-15(2)13-16(3)25-24(22)31(21)14-17-9-11-18(12-10-17)19-7-5-6-8-20(19)23-27-29-30-28-23/h5-13H,4,14H2,1-3H3,(H,27,28,29,30)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at angiotensin 1 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50224198
PNG
((2S,3S)-N-(2-methoxy-5-(1,1,1-trifluoro-2-methylpr...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C(F)(F)F
Show InChI InChI=1S/C23H29F3N2O/c1-22(2,23(24,25)26)18-11-12-20(29-3)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at neurokinin K1 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50224197
PNG
((2S,3S)-N-(5-tert-butyl-2-methoxybenzyl)-2-phenylp...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C23H32N2O/c1-23(2,3)19-12-13-21(26-4)18(15-19)16-25-20-11-8-14-24-22(20)17-9-6-5-7-10-17/h5-7,9-10,12-13,15,20,22,24-25H,8,11,14,16H2,1-4H3/t20-,22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at neurokinin K1 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50400860
PNG
(CHEMBL2205017)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N[C@H]([C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C37H54F3N7O5/c1-5-10-25(29(48)34(51)43-23-15-16-23)44-33(50)28-24-14-9-13-22(24)20-47(28)35(52)31(36(2,3)4)46-30(37(38,39)40)27(21-11-7-6-8-12-21)45-32(49)26-19-41-17-18-42-26/h17-19,21-25,27-28,30-31,46H,5-16,20H2,1-4H3,(H,43,51)(H,44,50)(H,45,49)/t22-,24-,25-,27-,28-,30+,31+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50400849
PNG
(CHEMBL2203634)
Show SMILES CCCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C19H26N2O3/c1-2-3-4-5-6-10-13-19(14-15-11-8-7-9-12-15)16(22)20-18(24)21-17(19)23/h7-9,11-12H,2-6,10,13-14H2,1H3,(H2,20,21,22,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MMP9


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50146428
PNG
((S)-1-((1R,5S)-5-Benzoylamino-2-methyl-4-oxo-6-phe...)
Show SMILES C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C25H28N2O5/c1-17(24(30)27-14-8-13-21(27)25(31)32)15-22(28)20(16-18-9-4-2-5-10-18)26-23(29)19-11-6-3-7-12-19/h2-7,9-12,17,20-21H,8,13-16H2,1H3,(H,26,29)(H,31,32)/t17-,20+,21+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ACE


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM50282416
PNG
(3-(2'-Benzoylsulfamoyl-biphenyl-4-ylmethyl)-2-buty...)
Show SMILES CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)c1ccccc1
Show InChI InChI=1S/C28H26ClN3O5S/c1-2-3-13-24-30-26(29)25(28(34)35)32(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)38(36,37)31-27(33)21-9-5-4-6-10-21/h4-12,14-17H,2-3,13,18H2,1H3,(H,31,33)(H,34,35)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at angiotensin 2 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50400847
PNG
(CHEMBL2203635)
Show SMILES CCCCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C20H28N2O3/c1-2-3-4-5-6-7-11-14-20(15-16-12-9-8-10-13-16)17(23)21-19(25)22-18(20)24/h8-10,12-13H,2-7,11,14-15H2,1H3,(H2,21,22,23,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MMP9


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50400861
PNG
(CHEMBL2205016)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N[C@@H]([C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C37H54F3N7O5/c1-5-10-25(29(48)34(51)43-23-15-16-23)44-33(50)28-24-14-9-13-22(24)20-47(28)35(52)31(36(2,3)4)46-30(37(38,39)40)27(21-11-7-6-8-12-21)45-32(49)26-19-41-17-18-42-26/h17-19,21-25,27-28,30-31,46H,5-16,20H2,1-4H3,(H,43,51)(H,44,50)(H,45,49)/t22-,24-,25-,27-,28-,30-,31+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50398088
PNG
(CHEMBL2097001)
Show SMILES C[C@H](C[Si](O)(O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C24H30N2O6Si/c1-17(23(28)26-14-8-13-20(26)24(29)30)16-33(31,32)21(15-18-9-4-2-5-10-18)25-22(27)19-11-6-3-7-12-19/h2-7,9-12,17,20-21,31-32H,8,13-16H2,1H3,(H,25,27)(H,29,30)/t17-,20+,21-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.80n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ACE


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (human))
BDBM50149093
PNG
(3-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-y...)
Show SMILES Fc1cc(ccc1NC(=O)CCc1ccc2nc([nH]c2c1)-c1ccc(Cl)s1)N1CCOCC1=O
Show InChI InChI=1S/C24H20ClFN4O3S/c25-21-7-6-20(34-21)24-28-18-4-1-14(11-19(18)29-24)2-8-22(31)27-17-5-3-15(12-16(17)26)30-9-10-33-13-23(30)32/h1,3-7,11-12H,2,8-10,13H2,(H,27,31)(H,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.90n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50400815
PNG
((S)-VENLAFAXINE | VENLAFAXINE)
Show SMILES COc1ccc(cc1)[C@@H](CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50400855
PNG
(CHEMBL2203638)
Show SMILES CCCCCCCCC1(Cc2ccc(OC)cc2)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C20H28N2O4/c1-3-4-5-6-7-8-13-20(17(23)21-19(25)22-18(20)24)14-15-9-11-16(26-2)12-10-15/h9-12H,3-8,13-14H2,1-2H3,(H2,21,22,23,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MMP9


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM82258
PNG
(CAS_114798-26-4 | Losartan | NSC_3961)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at angiotensin 2 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (human))
BDBM50400859
PNG
(CHEMBL2205020)
Show SMILES COC(=O)C(C#N)C(NC1CCCCN(CC(=O)N2CCCC2)C1=O)=Nc1ccc2oc(C)cc2c1
Show InChI InChI=1S/C26H31N5O5/c1-17-13-18-14-19(8-9-22(18)36-17)28-24(20(15-27)26(34)35-2)29-21-7-3-4-12-31(25(21)33)16-23(32)30-10-5-6-11-30/h8-9,13-14,20-21H,3-7,10-12,16H2,1-2H3,(H,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50400852
PNG
(CHEMBL2203641)
Show SMILES COc1ccc(CC2(CCCCCCCC(F)(F)F)C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C20H25F3N2O4/c1-29-15-9-7-14(8-10-15)13-19(16(26)24-18(28)25-17(19)27)11-5-3-2-4-6-12-20(21,22)23/h7-10H,2-6,11-13H2,1H3,(H2,24,25,26,27,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MMP9


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM50400844
PNG
(CHEMBL2205685)
Show SMILES Oc1c(Oc2ccccc2-c2ccc(CNc3nc(nc4CCCCc34)C(F)(F)F)cc2)c(=O)c1=O
Show InChI InChI=1S/C26H20F3N3O4/c27-26(28,29)25-31-18-7-3-1-6-17(18)24(32-25)30-13-14-9-11-15(12-10-14)16-5-2-4-8-19(16)36-23-21(34)20(33)22(23)35/h2,4-5,8-12,34H,1,3,6-7,13H2,(H,30,31,32)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at angiotensin 2 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50400854
PNG
(CHEMBL2203639)
Show SMILES CCCCCCCCCC1(Cc2ccc(OC)cc2)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C21H30N2O4/c1-3-4-5-6-7-8-9-14-21(18(24)22-20(26)23-19(21)25)15-16-10-12-17(27-2)13-11-16/h10-13H,3-9,14-15H2,1-2H3,(H2,22,23,24,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 27n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MMP9


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50400816
PNG
(CHEMBL251694 | VENLAFAXINE)
Show SMILES COc1ccc(cc1)[C@H](CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50400816
PNG
(CHEMBL251694 | VENLAFAXINE)
Show SMILES COc1ccc(cc1)[C@H](CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 61n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM3032
PNG
(CHEMBL1204168 | CHEMBL29197 | N-(3-bromophenyl)-6,...)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
Show InChI InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 70n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human EGFR kinase activity


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50146423
PNG
((S)-1-{(R)-3-[((S)-1-Benzoylamino-2-phenyl-ethyl)-...)
Show SMILES C[C@@H](C[Si](O)(O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C24H30N2O6Si/c1-17(23(28)26-14-8-13-20(26)24(29)30)16-33(31,32)21(15-18-9-4-2-5-10-18)25-22(27)19-11-6-3-7-12-19/h2-7,9-12,17,20-21,31-32H,8,13-16H2,1H3,(H,25,27)(H,29,30)/t17-,20-,21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 72n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ACE


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50400846
PNG
(CHEMBL2203637)
Show SMILES FC(F)(F)CCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C19H23F3N2O3/c20-19(21,22)12-8-3-1-2-7-11-18(13-14-9-5-4-6-10-14)15(25)23-17(27)24-16(18)26/h4-6,9-10H,1-3,7-8,11-13H2,(H2,23,24,25,26,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 87n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MMP9


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50181876
PNG
(CHEMBL371861 | N-(4'-fluoro-biphenyl-4-carbonyl)-3...)
Show SMILES [O-][N+](=O)c1cc(ccc1NCCSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H22FN3O5S2/c28-22-12-10-20(11-13-22)19-6-8-21(9-7-19)27(32)30-38(35,36)24-14-15-25(26(18-24)31(33)34)29-16-17-37-23-4-2-1-3-5-23/h1-15,18,29H,16-17H2,(H,30,32)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 93n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescent polarization assay


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM50281630
PNG
(C,C,C-Trifluoro-N-{4'-[(2-trifluoromethyl-5,6,7,8-...)
Show SMILES FC(F)(F)c1nc2CCCCc2c(NCc2ccc(cc2)-c2ccccc2NS(=O)(=O)C(F)(F)F)n1
Show InChI InChI=1S/C23H20F6N4O2S/c24-22(25,26)21-31-18-7-3-2-6-17(18)20(32-21)30-13-14-9-11-15(12-10-14)16-5-1-4-8-19(16)33-36(34,35)23(27,28)29/h1,4-5,8-12,33H,2-3,6-7,13H2,(H,30,31,32)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at angiotensin 2 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50183656
PNG
((R)-1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)...)
Show SMILES COc1ccc(cc1)[C@H](CN(C)C)[Si]1(O)CCCCC1
Show InChI InChI=1S/C16H27NO2Si/c1-17(2)13-16(20(18)11-5-4-6-12-20)14-7-9-15(19-3)10-8-14/h7-10,16,18H,4-6,11-13H2,1-3H3/t16-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 109n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (human))
BDBM26350
PNG
((S)-1-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)aze...)
Show SMILES Cc1cccc(NC(=S)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
Show InChI InChI=1S/C20H28N4O2S/c1-15-7-6-8-16(13-15)21-20(27)22-17-9-2-3-12-24(19(17)26)14-18(25)23-10-4-5-11-23/h6-8,13,17H,2-5,9-12,14H2,1H3,(H2,21,22,27)/t17-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50311392
PNG
(CHEMBL1079335 | N-[3-(3-Bromophenylamino)-4-pyridi...)
Show SMILES FC(F)(F)S(=O)(=O)Nc1ccncc1Nc1cccc(Br)c1
Show InChI InChI=1S/C12H9BrF3N3O2S/c13-8-2-1-3-9(6-8)18-11-7-17-5-4-10(11)19-22(20,21)12(14,15)16/h1-7,18H,(H,17,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 120n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM50009447
PNG
(CHEMBL86067 | N-[4'-(2-Butyl-4-chloro-5-hydroxymet...)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H28ClN3O4S/c1-2-3-13-26-30-27(29)25(19-33)32(26)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)28(34)31-37(35,36)22-9-5-4-6-10-22/h4-12,14-17,33H,2-3,13,18-19H2,1H3,(H,31,34)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at angiotensin 2 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50120981
PNG
(1,1,1-trifluoro-N-(3-phenoxypyridin-4-yl)methanesu...)
Show SMILES FC(F)(F)S(=O)(=O)Nc1ccncc1Oc1ccccc1
Show InChI InChI=1S/C12H9F3N2O3S/c13-12(14,15)21(18,19)17-10-6-7-16-8-11(10)20-9-4-2-1-3-5-9/h1-8H,(H,16,17)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 149n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM4445
PNG
(4-(3-Bromophenylamino)-6,7-dimethoxyquinoline-3-ca...)
Show SMILES COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OC
Show InChI InChI=1S/C18H14BrN3O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-20)18(14)22-13-5-3-4-12(19)6-13/h3-8,10H,1-2H3,(H,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 190n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human EGFR kinase activity


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM50003399
PNG
(4'-(2-Butyl-4-chloro-5-hydroxymethyl-imidazol-1-yl...)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1C(O)=O
Show InChI InChI=1S/C22H23ClN2O3/c1-2-3-8-20-24-21(23)19(14-26)25(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(27)28/h4-7,9-12,26H,2-3,8,13-14H2,1H3,(H,27,28)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at angiotensin 2 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50326056
PNG
((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 210n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50183656
PNG
((R)-1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)...)
Show SMILES COc1ccc(cc1)[C@H](CN(C)C)[Si]1(O)CCCCC1
Show InChI InChI=1S/C16H27NO2Si/c1-17(2)13-16(20(18)11-5-4-6-12-20)14-7-9-15(19-3)10-8-14/h7-10,16,18H,4-6,11-13H2,1-3H3/t16-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 251n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM50281629
PNG
(4'-[(2-Trifluoromethyl-5,6,7,8-tetrahydro-quinazol...)
Show SMILES OC(=O)c1ccccc1-c1ccc(CNc2nc(nc3CCCCc23)C(F)(F)F)cc1
Show InChI InChI=1S/C23H20F3N3O2/c24-23(25,26)22-28-19-8-4-3-7-18(19)20(29-22)27-13-14-9-11-15(12-10-14)16-5-1-2-6-17(16)21(30)31/h1-2,5-6,9-12H,3-4,7-8,13H2,(H,30,31)(H,27,28,29)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 275n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at angiotensin 2 receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50336708
PNG
((1-(3,5-Difluoro-4-hydroxyphenyl)-1H-pyrrol-3-yl)(...)
Show SMILES Oc1c(F)cc(cc1F)-n1ccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C17H11F2NO2/c18-14-8-13(9-15(19)17(14)22)20-7-6-12(10-20)16(21)11-4-2-1-3-5-11/h1-10,22H
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 390n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50400863
PNG
(CHEMBL2205030)
Show SMILES Brc1ccc(cc1)S1=NS(=O)(=O)c2cnccc12
Show InChI InChI=1S/C11H7BrN2O2S2/c12-8-1-3-9(4-2-8)17-10-5-6-13-7-11(10)18(15,16)14-17/h1-7H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 590n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER2


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50120981
PNG
(1,1,1-trifluoro-N-(3-phenoxypyridin-4-yl)methanesu...)
Show SMILES FC(F)(F)S(=O)(=O)Nc1ccncc1Oc1ccccc1
Show InChI InChI=1S/C12H9F3N2O3S/c13-12(14,15)21(18,19)17-10-6-7-16-8-11(10)20-9-4-2-1-3-5-9/h1-8H,(H,16,17)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 620n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 700n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50400815
PNG
((S)-VENLAFAXINE | VENLAFAXINE)
Show SMILES COc1ccc(cc1)[C@@H](CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 754n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50400824
PNG
(CHEMBL2204342)
Show SMILES COc1ccc(cc1)[C@@H](CN(C)C)[Si]1(O)CCCCC1
Show InChI InChI=1S/C16H27NO2Si/c1-17(2)13-16(20(18)11-5-4-6-12-20)14-7-9-15(19-3)10-8-14/h7-10,16,18H,4-6,11-13H2,1-3H3/t16-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 791n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50311392
PNG
(CHEMBL1079335 | N-[3-(3-Bromophenylamino)-4-pyridi...)
Show SMILES FC(F)(F)S(=O)(=O)Nc1ccncc1Nc1cccc(Br)c1
Show InChI InChI=1S/C12H9BrF3N3O2S/c13-8-2-1-3-9(6-8)18-11-7-17-5-4-10(11)19-22(20,21)12(14,15)16/h1-7,18H,(H,17,19)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 910n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50357355
PNG
(CHEMBL1917092)
Show SMILES COC(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
Show InChI InChI=1S/C14H10BrNO4S2/c1-20-14(17)9-2-7-12-13(8-9)22(18,19)16-21(12)11-5-3-10(15)4-6-11/h2-8H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50357355
PNG
(CHEMBL1917092)
Show SMILES COC(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
Show InChI InChI=1S/C14H10BrNO4S2/c1-20-14(17)9-2-7-12-13(8-9)22(18,19)16-21(12)11-5-3-10(15)4-6-11/h2-8H,1H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER2


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50183656
PNG
((R)-1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)...)
Show SMILES COc1ccc(cc1)[C@H](CN(C)C)[Si]1(O)CCCCC1
Show InChI InChI=1S/C16H27NO2Si/c1-17(2)13-16(20(18)11-5-4-6-12-20)14-7-9-15(19-3)10-8-14/h7-10,16,18H,4-6,11-13H2,1-3H3/t16-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.06E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (human))
BDBM50149081
PNG
(6-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-y...)
Show SMILES CC1CC(=O)NN=C1c1ccc2nc([nH]c2c1)-c1ccc(Cl)s1
Show InChI InChI=1S/C16H13ClN4OS/c1-8-6-14(22)20-21-15(8)9-2-3-10-11(7-9)19-16(18-10)12-4-5-13(17)23-12/h2-5,7-8H,6H2,1H3,(H,18,19)(H,20,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50400848
PNG
(CHEMBL2203636)
Show SMILES CC(C)CCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C21H30N2O3/c1-16(2)11-7-4-3-5-10-14-21(15-17-12-8-6-9-13-17)18(24)22-20(26)23-19(21)25/h6,8-9,12-13,16H,3-5,7,10-11,14-15H2,1-2H3,(H2,22,23,24,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MMP9


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50310339
PNG
(3-(4-bromophenyl)-6-nitrobenzo[1.3.2]dithiazolium-...)
Show SMILES [O-][N+](=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
Show InChI InChI=1S/C12H7BrN2O4S2/c13-8-1-4-10(5-2-8)20-11-6-3-9(15(16)17)7-12(11)21(18,19)14-20/h1-7H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER2


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50146187
PNG
((3-Benzoyl-pyrrol-1-yl)-acetic acid | 2-(3-benzoyl...)
Show SMILES OC(=O)Cn1ccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C13H11NO3/c15-12(16)9-14-7-6-11(8-14)13(17)10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50183656
PNG
((R)-1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)...)
Show SMILES COc1ccc(cc1)[C@H](CN(C)C)[Si]1(O)CCCCC1
Show InChI InChI=1S/C16H27NO2Si/c1-17(2)13-16(20(18)11-5-4-6-12-20)14-7-9-15(19-3)10-8-14/h7-10,16,18H,4-6,11-13H2,1-3H3/t16-/m0/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.63E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50400826
PNG
(CHEMBL2205026)
Show SMILES Brc1ccc(cc1)S1=NS(=O)(=O)c2cc(ccc12)C#N
Show InChI InChI=1S/C13H7BrN2O2S2/c14-10-2-4-11(5-3-10)19-12-6-1-9(8-15)7-13(12)20(17,18)16-19/h1-7H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER2


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50183656
PNG
((R)-1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)...)
Show SMILES COc1ccc(cc1)[C@H](CN(C)C)[Si]1(O)CCCCC1
Show InChI InChI=1S/C16H27NO2Si/c1-17(2)13-16(20(18)11-5-4-6-12-20)14-7-9-15(19-3)10-8-14/h7-10,16,18H,4-6,11-13H2,1-3H3/t16-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.17E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (human))
BDBM50146427
PNG
((S)-1-((1S,5R)-5-Benzoylamino-2-methyl-4-oxo-6-phe...)
Show SMILES C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C25H28N2O5/c1-17(24(30)27-14-8-13-21(27)25(31)32)15-22(28)20(16-18-9-4-2-5-10-18)26-23(29)19-11-6-3-7-12-19/h2-7,9-12,17,20-21H,8,13-16H2,1H3,(H,26,29)(H,31,32)/t17-,20+,21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ACE


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 3.76E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50400845
PNG
(CHEMBL331715)
Show SMILES ONC(=O)C(F)(F)F
Show InChI InChI=1S/C2H2F3NO2/c3-2(4,5)1(7)6-8/h8H,(H,6,7)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.80E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.43E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50400853
PNG
(CHEMBL2203640)
Show SMILES COc1ccc(CC2(CCCCCCCC(C)C)C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C22H32N2O4/c1-16(2)9-7-5-4-6-8-14-22(19(25)23-21(27)24-20(22)26)15-17-10-12-18(28-3)13-11-17/h10-13,16H,4-9,14-15H2,1-3H3,(H2,23,24,25,26,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.50E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MMP9


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50400824
PNG
(CHEMBL2204342)
Show SMILES COc1ccc(cc1)[C@@H](CN(C)C)[Si]1(O)CCCCC1
Show InChI InChI=1S/C16H27NO2Si/c1-17(2)13-16(20(18)11-5-4-6-12-20)14-7-9-15(19-3)10-8-14/h7-10,16,18H,4-6,11-13H2,1-3H3/t16-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.72E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50183656
PNG
((R)-1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)...)
Show SMILES COc1ccc(cc1)[C@H](CN(C)C)[Si]1(O)CCCCC1
Show InChI InChI=1S/C16H27NO2Si/c1-17(2)13-16(20(18)11-5-4-6-12-20)14-7-9-15(19-3)10-8-14/h7-10,16,18H,4-6,11-13H2,1-3H3/t16-/m0/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.27E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50400863
PNG
(CHEMBL2205030)
Show SMILES Brc1ccc(cc1)S1=NS(=O)(=O)c2cnccc12
Show InChI InChI=1S/C11H7BrN2O2S2/c12-8-1-3-9(4-2-8)17-10-5-6-13-7-11(10)18(15,16)14-17/h1-7H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (human))
BDBM50175098
PNG
((S,Z)-3-(1-(m-toluidino)-2-nitrovinylamino)-1-(2-o...)
Show SMILES Cc1cccc(NC(C[N+]([O-])=O)=N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
Show InChI InChI=1S/C21H29N5O4/c1-16-7-6-8-17(13-16)22-19(14-26(29)30)23-18-9-2-3-12-25(21(18)28)15-20(27)24-10-4-5-11-24/h6-8,13,18H,2-5,9-12,14-15H2,1H3,(H,22,23)/t18-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50400815
PNG
((S)-VENLAFAXINE | VENLAFAXINE)
Show SMILES COc1ccc(cc1)[C@@H](CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m1/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.67E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50400851
PNG
(CHEMBL1083999)
Show SMILES CN(C)CCCCc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C16H27N/c1-16(2,3)15-11-9-14(10-12-15)8-6-7-13-17(4)5/h9-12H,6-8,13H2,1-5H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.50E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50400816
PNG
(CHEMBL251694 | VENLAFAXINE)
Show SMILES COc1ccc(cc1)[C@H](CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m0/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.96E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50310339
PNG
(3-(4-bromophenyl)-6-nitrobenzo[1.3.2]dithiazolium-...)
Show SMILES [O-][N+](=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
Show InChI InChI=1S/C12H7BrN2O4S2/c13-8-1-4-10(5-2-8)20-11-6-3-9(15(16)17)7-12(11)21(18,19)14-20/h1-7H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.20E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50052256
PNG
((S)-3-(amino(carboxy)methyl)bicyclo[1.1.1]pentane-...)
Show SMILES N[C@H](C(O)=O)C12CC(C1)(C2)C(O)=O
Show InChI InChI=1S/C8H11NO4/c9-4(5(10)11)7-1-8(2-7,3-7)6(12)13/h4H,1-3,9H2,(H,10,11)(H,12,13)/t4-,7?,8?/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of mGluR1a receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50400850
PNG
(CHEMBL1084000)
Show SMILES CN(C)CCCCc1ccc(cc1)C1(C)COC1
Show InChI InChI=1S/C16H25NO/c1-16(12-18-13-16)15-9-7-14(8-10-15)6-4-5-11-17(2)3/h7-10H,4-6,11-13H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50400824
PNG
(CHEMBL2204342)
Show SMILES COc1ccc(cc1)[C@@H](CN(C)C)[Si]1(O)CCCCC1
Show InChI InChI=1S/C16H27NO2Si/c1-17(2)13-16(20(18)11-5-4-6-12-20)14-7-9-15(19-3)10-8-14/h7-10,16,18H,4-6,11-13H2,1-3H3/t16-/m1/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.64E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50400822
PNG
(CHEMBL2205028)
Show SMILES Brc1ccc(cc1)S1=NS(=O)(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc12
Show InChI InChI=1S/C18H13BrN2O4S3/c19-13-6-9-15(10-7-13)26-17-11-8-14(12-18(17)28(24,25)21-26)20-27(22,23)16-4-2-1-3-5-16/h1-12,20H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50400822
PNG
(CHEMBL2205028)
Show SMILES Brc1ccc(cc1)S1=NS(=O)(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc12
Show InChI InChI=1S/C18H13BrN2O4S3/c19-13-6-9-15(10-7-13)26-17-11-8-14(12-18(17)28(24,25)21-26)20-27(22,23)16-4-2-1-3-5-16/h1-12,20H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER2


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50400827
PNG
(CHEMBL2205025)
Show SMILES FC(F)(F)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
Show InChI InChI=1S/C13H7BrF3NO2S2/c14-9-2-4-10(5-3-9)21-11-6-1-8(13(15,16)17)7-12(11)22(19,20)18-21/h1-7H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50400825
PNG
(CHEMBL2205027)
Show SMILES CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
Show InChI InChI=1S/C13H11BrN2O4S3/c1-22(17,18)15-10-4-7-12-13(8-10)23(19,20)16-21(12)11-5-2-9(14)3-6-11/h2-8,15H,1H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER2


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50400829
PNG
(CHEMBL2205024)
Show SMILES Fc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
Show InChI InChI=1S/C12H7BrFNO2S2/c13-8-1-4-10(5-2-8)18-11-6-3-9(14)7-12(11)19(16,17)15-18/h1-7H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER2


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50400827
PNG
(CHEMBL2205025)
Show SMILES FC(F)(F)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
Show InChI InChI=1S/C13H7BrF3NO2S2/c14-9-2-4-10(5-3-9)21-11-6-1-8(13(15,16)17)7-12(11)22(19,20)18-21/h1-7H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER2


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50400826
PNG
(CHEMBL2205026)
Show SMILES Brc1ccc(cc1)S1=NS(=O)(=O)c2cc(ccc12)C#N
Show InChI InChI=1S/C13H7BrN2O2S2/c14-10-2-4-11(5-3-10)19-12-6-1-9(8-15)7-13(12)20(17,18)16-19/h1-7H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50400828
PNG
(CHEMBL1917093)
Show SMILES NC(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
Show InChI InChI=1S/C13H9BrN2O3S2/c14-9-2-4-10(5-3-9)20-11-6-1-8(13(15)17)7-12(11)21(18,19)16-20/h1-7H,(H2,15,17)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50400828
PNG
(CHEMBL1917093)
Show SMILES NC(=O)c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
Show InChI InChI=1S/C13H9BrN2O3S2/c14-9-2-4-10(5-3-9)20-11-6-1-8(13(15)17)7-12(11)21(18,19)16-20/h1-7H,(H2,15,17)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER2


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50400829
PNG
(CHEMBL2205024)
Show SMILES Fc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
Show InChI InChI=1S/C12H7BrFNO2S2/c13-8-1-4-10(5-2-8)18-11-6-3-9(14)7-12(11)19(16,17)15-18/h1-7H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50400825
PNG
(CHEMBL2205027)
Show SMILES CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
Show InChI InChI=1S/C13H11BrN2O4S3/c1-22(17,18)15-10-4-7-12-13(8-10)23(19,20)16-21(12)11-5-2-9(14)3-6-11/h2-8,15H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER1


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50099857
PNG
(ACETOHYDROXAMIC ACID (AHA) | AHA | Acethydroxamsae...)
Show SMILES CC(=O)NO
Show InChI InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 4.70E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50400857
PNG
(CHEMBL2204334)
Show SMILES N[C@H](C(O)=O)C12CC(C1)(C2)c1nnn[nH]1
Show InChI InChI=1S/C8H11N5O2/c9-4(5(14)15)7-1-8(2-7,3-7)6-10-12-13-11-6/h4H,1-3,9H2,(H,14,15)(H,10,11,12,13)/t4-,7?,8?/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.89E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of mGluR1a receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50400856
PNG
(CHEMBL2021372)
Show SMILES N[C@H](C(O)=O)C12C3C4C1C1C2C3C41C(O)=O
Show InChI InChI=1S/C11H11NO4/c12-7(8(13)14)10-1-4-2(10)6-3(10)5(1)11(4,6)9(15)16/h1-7H,12H2,(H,13,14)(H,15,16)/t1?,2?,3?,4?,5?,6?,7-,10?,11?/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.60E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of mGluR1b receptor


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50060993
PNG
(4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID | 4'-Flu...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 3.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescent polarization assay


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50270875
PNG
(5,6,7,8-tetrahydro-1-naphthol | CHEMBL449132)
Show SMILES Oc1cccc2CCCCc12
Show InChI InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7,11H,1-2,4,6H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 4.30E+6n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescent polarization assay


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%