BindingDB logo
myBDB logout

32 similar compounds to monomer 50167063

Compile data set for download or QSAR
Wt: 712.8
BDBM50001302
Wt: 390.5
BDBM50043598
Wt: 486.6
BDBM50256706
Wt: 347.4
BDBM50291442
Wt: 403.5
BDBM50291183
Wt: 531.6
BDBM50289277
Wt: 546.6
BDBM50289289
Wt: 445.4
BDBM50086882
Wt: 214.2
BDBM50110701
Purchase
Wt: 547.6
BDBM50209796
Wt: 519.5
BDBM50209798
Wt: 425.7
BDBM50209793
Wt: 485.9
BDBM50209794
Wt: 510.5
BDBM50209795
Wt: 499.5
BDBM50209792
Displayed 1 to 15 (of 28 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 47 hits for monomerid = 50001302,50043598,50256706,50291442,50291183,50289277,50289289,50086882,50110701,50209796,50209798,50209793,50209794,50209795,50209792   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Oxytocin receptor


(RAT)
BDBM50001302
PNG
(14,22-dibenzyl-23-methyl-11-[1-methyl-(1S)-propyl]...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C40H52N6O6/c1-4-26(2)34-40(52)46-23-13-20-32(46)38(50)45-22-12-19-31(45)37(49)43(3)33(25-28-16-9-6-10-17-28)39(51)44-21-11-18-30(44)36(48)41-29(35(47)42-34)24-27-14-7-5-8-15-27/h5-10,14-17,26,29-34H,4,11-13,18-25H2,1-3H3,(H,41,48)(H,42,47)/t26-,29+,30-,31-,32+,33+,34-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.40E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor


J Med Chem 33: 1843-5 (1990)


Article DOI: 10.1021/jm00169a001
BindingDB Entry DOI: 10.7270/Q2JS9PDK
More data for this
Ligand-Target Pair
Vasopressin V1 receptor


(RAT)
BDBM50001302
PNG
(14,22-dibenzyl-23-methyl-11-[1-methyl-(1S)-propyl]...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C40H52N6O6/c1-4-26(2)34-40(52)46-23-13-20-32(46)38(50)45-22-12-19-31(45)37(49)43(3)33(25-28-16-9-6-10-17-28)39(51)44-21-11-18-30(44)36(48)41-29(35(47)42-34)24-27-14-7-5-8-15-27/h5-10,14-17,26,29-34H,4,11-13,18-25H2,1-3H3,(H,41,48)(H,42,47)/t26-,29+,30-,31-,32+,33+,34-/m0/s1
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
9.30E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]arginine vasopressin binding to rat liver Vasopressin V1 receptor


J Med Chem 33: 1843-5 (1990)


Article DOI: 10.1021/jm00169a001
BindingDB Entry DOI: 10.7270/Q2JS9PDK
More data for this
Ligand-Target Pair
Vasopressin V2 Receptor


(Rattus norvegicus (Rat))
BDBM50001302
PNG
(14,22-dibenzyl-23-methyl-11-[1-methyl-(1S)-propyl]...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C40H52N6O6/c1-4-26(2)34-40(52)46-23-13-20-32(46)38(50)45-22-12-19-31(45)37(49)43(3)33(25-28-16-9-6-10-17-28)39(51)44-21-11-18-30(44)36(48)41-29(35(47)42-34)24-27-14-7-5-8-15-27/h5-10,14-17,26,29-34H,4,11-13,18-25H2,1-3H3,(H,41,48)(H,42,47)/t26-,29+,30-,31-,32+,33+,34-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.30E+4n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor


J Med Chem 33: 1843-5 (1990)


Article DOI: 10.1021/jm00169a001
BindingDB Entry DOI: 10.7270/Q2JS9PDK
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50086882
PNG
(CHEMBL3426397)
Show SMILES CCOc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C24H23N5O4/c1-4-33-18-12-10-17(11-13-18)29-27-23(26-28-29)19-7-5-6-8-20(19)25-24(30)16-9-14-21(31-2)22(15-16)32-3/h5-15H,4H2,1-3H3,(H,25,30)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.28E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780adr cells pre-incubated for 30 mins followed by calcein AM addition and further incubated for 60 mins by calcein AM...


J Med Chem 58: 3910-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00188
BindingDB Entry DOI: 10.7270/Q2WD4296
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50110701
PNG
(CHEMBL3605837)
Show SMILES Nc1c2CCCc2nc2c3CCCc3nn12
Show InChI InChI=1S/C12H14N4/c13-11-7-3-1-5-9(7)14-12-8-4-2-6-10(8)15-16(11)12/h1-6,13H2
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.09E+4n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholineiodide substrate addition by Ellman's method


Bioorg Med Chem Lett 25: 3442-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.026
BindingDB Entry DOI: 10.7270/Q22B90TV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50110701
PNG
(CHEMBL3605837)
Show SMILES Nc1c2CCCc2nc2c3CCCc3nn12
Show InChI InChI=1S/C12H14N4/c13-11-7-3-1-5-9(7)14-12-8-4-2-6-10(8)15-16(11)12/h1-6,13H2
UniProtKB/SwissProt

GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.41E+3n/an/an/an/an/an/a



Nanjing University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition by Ellman's method


Bioorg Med Chem Lett 25: 3442-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.026
BindingDB Entry DOI: 10.7270/Q22B90TV
More data for this
Ligand-Target Pair
GALR1


(RAT)
BDBM50256706
PNG
((3S,6S,9S,12S)-3-benzyl-6,9,12-tri-sec-butyl-1,4,7...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)CC)[C@@H](C)CC
Show InChI InChI=1S/C27H42N4O4/c1-7-16(4)21-25(33)28-20(15-19-13-11-10-12-14-19)24(32)29-22(17(5)8-2)26(34)31-23(18(6)9-3)27(35)30-21/h10-14,16-18,20-23H,7-9,15H2,1-6H3,(H,28,33)(H,29,32)(H,30,35)(H,31,34)/t16-,17-,18-,20-,21-,22-,23-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 29.6n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]glycine uptake at rat glycine transporter 1 expressed in african green monkey COS7 cells


Bioorg Med Chem Lett 18: 6321-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.104
BindingDB Entry DOI: 10.7270/Q2BZ65WC
More data for this
Ligand-Target Pair
Galanin receptor 2


(RAT)
BDBM50256706
PNG
((3S,6S,9S,12S)-3-benzyl-6,9,12-tri-sec-butyl-1,4,7...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)CC)[C@@H](C)CC
Show InChI InChI=1S/C27H42N4O4/c1-7-16(4)21-25(33)28-20(15-19-13-11-10-12-14-19)24(32)29-22(17(5)8-2)26(34)31-23(18(6)9-3)27(35)30-21/h10-14,16-18,20-23H,7-9,15H2,1-6H3,(H,28,33)(H,29,32)(H,30,35)(H,31,34)/t16-,17-,18-,20-,21-,22-,23-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 226n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]glycine uptake at rat glycine transporter 2 expressed in african green monkey COS7 cells


Bioorg Med Chem Lett 18: 6321-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.104
BindingDB Entry DOI: 10.7270/Q2BZ65WC
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50291183
PNG
((S)-2-Acetylamino-N-[(R)-1-((R)-1-formyl-3-methyl-...)
Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C=O
Show InChI InChI=1S/C22H33N3O4/c1-14(2)11-18(13-26)24-21(28)19(12-17-9-7-6-8-10-17)25-22(29)20(15(3)4)23-16(5)27/h6-10,13-15,18-20H,11-12H2,1-5H3,(H,23,27)(H,24,28)(H,25,29)/t18-,19-,20+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity evaluated against recombinant human calpain 1


Bioorg Med Chem Lett 7: 539-544 (1997)


Article DOI: 10.1016/S0960-894X(97)00063-2
BindingDB Entry DOI: 10.7270/Q2W37WBM
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289289
PNG
((S)-2-((S)-2-{(S)-2-[(S)-2-(2-Acetylamino-acetylam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C27H42N6O6/c1-15(2)12-20(24(28)36)32-25(37)17(5)30-27(39)23(16(3)4)33-26(38)21(13-19-10-8-7-9-11-19)31-22(35)14-29-18(6)34/h7-11,15-17,20-21,23H,12-14H2,1-6H3,(H2,28,36)(H,29,34)(H,30,39)(H,31,35)(H,32,37)(H,33,38)/t17-,20-,21-,23-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a 81n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for ...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9 (MMP-9)


(Rattus norvegicus (Rat))
BDBM50291442
PNG
((S)-4-Methyl-2-propionylamino-pentanoic acid ((S)-...)
Show SMILES CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
Show InChI InChI=1S/C19H29N3O3/c1-5-17(23)21-15(11-13(2)3)19(25)22-16(18(24)20-4)12-14-9-7-6-8-10-14/h6-10,13,15-16H,5,11-12H2,1-4H3,(H,20,24)(H,21,23)(H,22,25)/t15-,16-/m0/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a 3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against Matrix Matrix metalloproteinase-9 in adjuvant arthritic rat model of rheumatoid arthritis


Bioorg Med Chem Lett 7: 897-902 (1997)


Article DOI: 10.1016/S0960-894X(97)00125-X
BindingDB Entry DOI: 10.7270/Q2PC32CH
More data for this
Ligand-Target Pair
Matrix metalloproteinase 8


(Rattus norvegicus)
BDBM50291442
PNG
((S)-4-Methyl-2-propionylamino-pentanoic acid ((S)-...)
Show SMILES CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
Show InChI InChI=1S/C19H29N3O3/c1-5-17(23)21-15(11-13(2)3)19(25)22-16(18(24)20-4)12-14-9-7-6-8-10-14/h6-10,13,15-16H,5,11-12H2,1-4H3,(H,20,24)(H,21,23)(H,22,25)/t15-,16-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against Matrix metalloproteinase-8 (MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis


Bioorg Med Chem Lett 7: 897-902 (1997)


Article DOI: 10.1016/S0960-894X(97)00125-X
BindingDB Entry DOI: 10.7270/Q2PC32CH
More data for this
Ligand-Target Pair
Tissue inhibitor of metalloproteinases-3


(Rattus norvegicus)
BDBM50291442
PNG
((S)-4-Methyl-2-propionylamino-pentanoic acid ((S)-...)
Show SMILES CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
Show InChI InChI=1S/C19H29N3O3/c1-5-17(23)21-15(11-13(2)3)19(25)22-16(18(24)20-4)12-14-9-7-6-8-10-14/h6-10,13,15-16H,5,11-12H2,1-4H3,(H,20,24)(H,21,23)(H,22,25)/t15-,16-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against Matrix metalloproteinase-3 (MMP-3) in adjuvant arthritic rat model of rheumatoid arthritis


Bioorg Med Chem Lett 7: 897-902 (1997)


Article DOI: 10.1016/S0960-894X(97)00125-X
BindingDB Entry DOI: 10.7270/Q2PC32CH
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50001302
PNG
(14,22-dibenzyl-23-methyl-11-[1-methyl-(1S)-propyl]...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C40H52N6O6/c1-4-26(2)34-40(52)46-23-13-20-32(46)38(50)45-22-12-19-31(45)37(49)43(3)33(25-28-16-9-6-10-17-28)39(51)44-21-11-18-30(44)36(48)41-29(35(47)42-34)24-27-14-7-5-8-15-27/h5-10,14-17,26,29-34H,4,11-13,18-25H2,1-3H3,(H,41,48)(H,42,47)/t26-,29+,30-,31-,32+,33+,34-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.


J Med Chem 35: 3905-18 (1992)


Article DOI: 10.1021/jm00099a019
BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
AVPR1A


(RAT)
BDBM50001302
PNG
(14,22-dibenzyl-23-methyl-11-[1-methyl-(1S)-propyl]...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C40H52N6O6/c1-4-26(2)34-40(52)46-23-13-20-32(46)38(50)45-22-12-19-31(45)37(49)43(3)33(25-28-16-9-6-10-17-28)39(51)44-21-11-18-30(44)36(48)41-29(35(47)42-34)24-27-14-7-5-8-15-27/h5-10,14-17,26,29-34H,4,11-13,18-25H2,1-3H3,(H,41,48)(H,42,47)/t26-,29+,30-,31-,32+,33+,34-/m0/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.


J Med Chem 35: 3905-18 (1992)


Article DOI: 10.1021/jm00099a019
BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Vasopressin V2 Receptor


(Rattus norvegicus (Rat))
BDBM50001302
PNG
(14,22-dibenzyl-23-methyl-11-[1-methyl-(1S)-propyl]...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C40H52N6O6/c1-4-26(2)34-40(52)46-23-13-20-32(46)38(50)45-22-12-19-31(45)37(49)43(3)33(25-28-16-9-6-10-17-28)39(51)44-21-11-18-30(44)36(48)41-29(35(47)42-34)24-27-14-7-5-8-15-27/h5-10,14-17,26,29-34H,4,11-13,18-25H2,1-3H3,(H,41,48)(H,42,47)/t26-,29+,30-,31-,32+,33+,34-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.


J Med Chem 35: 3905-18 (1992)


Article DOI: 10.1021/jm00099a019
BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50209798
PNG
(CHEMBL3884552)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)c2ccc(OC)cc12
Show InChI InChI=1S/C28H33N5O5/c1-19-23(16-28(35)38-3)24-15-22(37-2)12-13-26(24)33(19)17-20-8-10-21(11-9-20)25-18-32(31-29-25)14-6-4-5-7-27(34)30-36/h8-13,15,18,36H,4-7,14,16-17H2,1-3H3,(H,30,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 672n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) after 2.5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50209794
PNG
(CHEMBL3884118)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCCC(=O)NO)c2c1
Show InChI InChI=1S/C25H28ClN3O5/c1-16-20(15-24(31)27-13-5-3-4-6-23(30)28-33)21-14-19(34-2)11-12-22(21)29(16)25(32)17-7-9-18(26)10-8-17/h7-12,14,33H,3-6,13,15H2,1-2H3,(H,27,31)(H,28,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 345n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) after 2.5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50209794
PNG
(CHEMBL3884118)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCCC(=O)NO)c2c1
Show InChI InChI=1S/C25H28ClN3O5/c1-16-20(15-24(31)27-13-5-3-4-6-23(30)28-33)21-14-19(34-2)11-12-22(21)29(16)25(32)17-7-9-18(26)10-8-17/h7-12,14,33H,3-6,13,15H2,1-2H3,(H,27,31)(H,28,30)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 722n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50209798
PNG
(CHEMBL3884552)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)c2ccc(OC)cc12
Show InChI InChI=1S/C28H33N5O5/c1-19-23(16-28(35)38-3)24-15-22(37-2)12-13-26(24)33(19)17-20-8-10-21(11-9-20)25-18-32(31-29-25)14-6-4-5-7-27(34)30-36/h8-13,15,18,36H,4-7,14,16-17H2,1-3H3,(H,30,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.36E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50209792
PNG
(CHEMBL3884279)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)NCCCCCCC(=O)NO
Show InChI InChI=1S/C24H29N5O5S/c1-17-7-9-18(10-8-17)22-16-21(24(31)26-15-5-3-2-4-6-23(30)28-32)27-29(22)19-11-13-20(14-12-19)35(25,33)34/h7-14,16,32H,2-6,15H2,1H3,(H,26,31)(H,28,30)(H2,25,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 294n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209792
PNG
(CHEMBL3884279)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)NCCCCCCC(=O)NO
Show InChI InChI=1S/C24H29N5O5S/c1-17-7-9-18(10-8-17)22-16-21(24(31)26-15-5-3-2-4-6-23(30)28-32)27-29(22)19-11-13-20(14-12-19)35(25,33)34/h7-14,16,32H,2-6,15H2,1H3,(H,26,31)(H,28,30)(H2,25,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 83n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50209795
PNG
(CHEMBL3884044)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(=O)(=O)NCCCCCC(=O)NO)C(F)(F)F
Show InChI InChI=1S/C23H25F3N4O4S/c1-16-6-8-17(9-7-16)20-15-21(23(24,25)26)28-30(20)18-10-12-19(13-11-18)35(33,34)27-14-4-2-3-5-22(31)29-32/h6-13,15,27,32H,2-5,14H2,1H3,(H,29,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.06E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209795
PNG
(CHEMBL3884044)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(=O)(=O)NCCCCCC(=O)NO)C(F)(F)F
Show InChI InChI=1S/C23H25F3N4O4S/c1-16-6-8-17(9-7-16)20-15-21(23(24,25)26)28-30(20)18-10-12-19(13-11-18)35(33,34)27-14-4-2-3-5-22(31)29-32/h6-13,15,27,32H,2-5,14H2,1H3,(H,29,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 76n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209796
PNG
(CHEMBL3885011)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)c2ccc(OC)cc12
Show InChI InChI=1S/C30H37N5O5/c1-21-25(18-30(37)40-3)26-17-24(39-2)14-15-28(26)35(21)19-22-10-12-23(13-11-22)27-20-34(33-31-27)16-8-6-4-5-7-9-29(36)32-38/h10-15,17,20,38H,4-9,16,18-19H2,1-3H3,(H,32,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

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



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50209796
PNG
(CHEMBL3885011)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)c2ccc(OC)cc12
Show InChI InChI=1S/C30H37N5O5/c1-21-25(18-30(37)40-3)26-17-24(39-2)14-15-28(26)35(21)19-22-10-12-23(13-11-22)27-20-34(33-31-27)16-8-6-4-5-7-9-29(36)32-38/h10-15,17,20,38H,4-9,16,18-19H2,1-3H3,(H,32,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 209n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50209796
PNG
(CHEMBL3885011)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)c2ccc(OC)cc12
Show InChI InChI=1S/C30H37N5O5/c1-21-25(18-30(37)40-3)26-17-24(39-2)14-15-28(26)35(21)19-22-10-12-23(13-11-22)27-20-34(33-31-27)16-8-6-4-5-7-9-29(36)32-38/h10-15,17,20,38H,4-9,16,18-19H2,1-3H3,(H,32,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.58E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition for 2 mins by Cayman...


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209794
PNG
(CHEMBL3884118)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCCC(=O)NO)c2c1
Show InChI InChI=1S/C25H28ClN3O5/c1-16-20(15-24(31)27-13-5-3-4-6-23(30)28-33)21-14-19(34-2)11-12-22(21)29(16)25(32)17-7-9-18(26)10-8-17/h7-12,14,33H,3-6,13,15H2,1-2H3,(H,27,31)(H,28,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 49n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50209796
PNG
(CHEMBL3885011)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)c2ccc(OC)cc12
Show InChI InChI=1S/C30H37N5O5/c1-21-25(18-30(37)40-3)26-17-24(39-2)14-15-28(26)35(21)19-22-10-12-23(13-11-22)27-20-34(33-31-27)16-8-6-4-5-7-9-29(36)32-38/h10-15,17,20,38H,4-9,16,18-19H2,1-3H3,(H,32,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

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



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition for 2 mins by Cayman based fluor...


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209798
PNG
(CHEMBL3884552)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)c2ccc(OC)cc12
Show InChI InChI=1S/C28H33N5O5/c1-19-23(16-28(35)38-3)24-15-22(37-2)12-13-26(24)33(19)17-20-8-10-21(11-9-20)25-18-32(31-29-25)14-6-4-5-7-27(34)30-36/h8-13,15,18,36H,4-7,14,16-17H2,1-3H3,(H,30,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.83E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50209798
PNG
(CHEMBL3884552)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)c2ccc(OC)cc12
Show InChI InChI=1S/C28H33N5O5/c1-19-23(16-28(35)38-3)24-15-22(37-2)12-13-26(24)33(19)17-20-8-10-21(11-9-20)25-18-32(31-29-25)14-6-4-5-7-27(34)30-36/h8-13,15,18,36H,4-7,14,16-17H2,1-3H3,(H,30,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 778n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50209796
PNG
(CHEMBL3885011)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)c2ccc(OC)cc12
Show InChI InChI=1S/C30H37N5O5/c1-21-25(18-30(37)40-3)26-17-24(39-2)14-15-28(26)35(21)19-22-10-12-23(13-11-22)27-20-34(33-31-27)16-8-6-4-5-7-9-29(36)32-38/h10-15,17,20,38H,4-9,16,18-19H2,1-3H3,(H,32,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 394n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) after 2.5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50209794
PNG
(CHEMBL3884118)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCCC(=O)NO)c2c1
Show InChI InChI=1S/C25H28ClN3O5/c1-16-20(15-24(31)27-13-5-3-4-6-23(30)28-33)21-14-19(34-2)11-12-22(21)29(16)25(32)17-7-9-18(26)10-8-17/h7-12,14,33H,3-6,13,15H2,1-2H3,(H,27,31)(H,28,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.81E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50209795
PNG
(CHEMBL3884044)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(=O)(=O)NCCCCCC(=O)NO)C(F)(F)F
Show InChI InChI=1S/C23H25F3N4O4S/c1-16-6-8-17(9-7-16)20-15-21(23(24,25)26)28-30(20)18-10-12-19(13-11-18)35(33,34)27-14-4-2-3-5-22(31)29-32/h6-13,15,27,32H,2-5,14H2,1H3,(H,29,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 226n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) after 2.5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50209792
PNG
(CHEMBL3884279)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)NCCCCCCC(=O)NO
Show InChI InChI=1S/C24H29N5O5S/c1-17-7-9-18(10-8-17)22-16-21(24(31)26-15-5-3-2-4-6-23(30)28-32)27-29(22)19-11-13-20(14-12-19)35(25,33)34/h7-14,16,32H,2-6,15H2,1H3,(H,26,31)(H,28,30)(H2,25,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 520n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) after 2.5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50209795
PNG
(CHEMBL3884044)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(=O)(=O)NCCCCCC(=O)NO)C(F)(F)F
Show InChI InChI=1S/C23H25F3N4O4S/c1-16-6-8-17(9-7-16)20-15-21(23(24,25)26)28-30(20)18-10-12-19(13-11-18)35(33,34)27-14-4-2-3-5-22(31)29-32/h6-13,15,27,32H,2-5,14H2,1H3,(H,29,31)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.02E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50209796
PNG
(CHEMBL3885011)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)c2ccc(OC)cc12
Show InChI InChI=1S/C30H37N5O5/c1-21-25(18-30(37)40-3)26-17-24(39-2)14-15-28(26)35(21)19-22-10-12-23(13-11-22)27-20-34(33-31-27)16-8-6-4-5-7-9-29(36)32-38/h10-15,17,20,38H,4-9,16,18-19H2,1-3H3,(H,32,36)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 181n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50209796
PNG
(CHEMBL3885011)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)c2ccc(OC)cc12
Show InChI InChI=1S/C30H37N5O5/c1-21-25(18-30(37)40-3)26-17-24(39-2)14-15-28(26)35(21)19-22-10-12-23(13-11-22)27-20-34(33-31-27)16-8-6-4-5-7-9-29(36)32-38/h10-15,17,20,38H,4-9,16,18-19H2,1-3H3,(H,32,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

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



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50209795
PNG
(CHEMBL3884044)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(=O)(=O)NCCCCCC(=O)NO)C(F)(F)F
Show InChI InChI=1S/C23H25F3N4O4S/c1-16-6-8-17(9-7-16)20-15-21(23(24,25)26)28-30(20)18-10-12-19(13-11-18)35(33,34)27-14-4-2-3-5-22(31)29-32/h6-13,15,27,32H,2-5,14H2,1H3,(H,29,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.87E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50209792
PNG
(CHEMBL3884279)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)NCCCCCCC(=O)NO
Show InChI InChI=1S/C24H29N5O5S/c1-17-7-9-18(10-8-17)22-16-21(24(31)26-15-5-3-2-4-6-23(30)28-32)27-29(22)19-11-13-20(14-12-19)35(25,33)34/h7-14,16,32H,2-6,15H2,1H3,(H,26,31)(H,28,30)(H2,25,33,34)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 333n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50209792
PNG
(CHEMBL3884279)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)NCCCCCCC(=O)NO
Show InChI InChI=1S/C24H29N5O5S/c1-17-7-9-18(10-8-17)22-16-21(24(31)26-15-5-3-2-4-6-23(30)28-32)27-29(22)19-11-13-20(14-12-19)35(25,33)34/h7-14,16,32H,2-6,15H2,1H3,(H,26,31)(H,28,30)(H2,25,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 208n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Potassium channel, inwardly rectifying, subfamily J, member 11/Sulfonylurea receptor 2


(Homo sapiens (Human))
BDBM50209793
PNG
(CHEMBL335172)
Show SMILES CC(Cl)(Cl)C(N\C(NC#N)=N\c1cccnc1)NC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H15Cl3N6O/c1-17(19,20)15(25-14(27)11-4-6-12(18)7-5-11)26-16(23-10-21)24-13-3-2-8-22-9-13/h2-9,15H,1H3,(H,25,27)(H2,23,24,26)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

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



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B


Bioorg Med Chem Lett 14: 397-400 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.063
More data for this
Ligand-Target Pair
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289277
PNG
((S)-4-Methyl-2-{(S)-2-[(S)-3-methyl-2-((S)-2-penta...)
Show SMILES CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C28H45N5O5/c1-7-8-14-23(34)31-22(16-20-12-10-9-11-13-20)27(37)33-24(18(4)5)28(38)30-19(6)26(36)32-21(25(29)35)15-17(2)3/h9-13,17-19,21-22,24H,7-8,14-16H2,1-6H3,(H2,29,35)(H,30,38)(H,31,34)(H,32,36)(H,33,37)/t19-,21-,22-,24-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for ...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50086882
PNG
(CHEMBL3426397)
Show SMILES CCOc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C24H23N5O4/c1-4-33-18-12-10-17(11-13-18)29-27-23(26-28-29)19-7-5-6-8-20(19)25-24(30)16-9-14-21(31-2)22(15-16)32-3/h5-15H,4H2,1-3H3,(H,25,30)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 201n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of GFP-tagged human BCRP expressed in MDCK2 cells pre-incubated for 30 mins followed by Hoechst 33342 addition and further incubated for 1...


J Med Chem 58: 3910-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00188
BindingDB Entry DOI: 10.7270/Q2WD4296
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50043598
PNG
(1N-[1-[1-carbamoyl-2-phenyl-(1S)-ethylcarbamoyl]-3...)
Show SMILES CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C21H34N4O3/c1-13(2)10-16(22)20(27)25-18(11-14(3)4)21(28)24-17(19(23)26)12-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12,22H2,1-4H3,(H2,23,26)(H,24,28)(H,25,27)/t16-,17+,18+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast collagenase


J Med Chem 36: 4293-301 (1994)


Article DOI: 10.1021/jm00078a019
BindingDB Entry DOI: 10.7270/Q2Z31XQ9
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289277
PNG
((S)-4-Methyl-2-{(S)-2-[(S)-3-methyl-2-((S)-2-penta...)
Show SMILES CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C28H45N5O5/c1-7-8-14-23(34)31-22(16-20-12-10-9-11-13-20)27(37)33-24(18(4)5)28(38)30-19(6)26(36)32-21(25(29)35)15-17(2)3/h9-13,17-19,21-22,24H,7-8,14-16H2,1-6H3,(H2,29,35)(H,30,38)(H,31,34)(H,32,36)(H,33,37)/t19-,21-,22-,24-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50209798
PNG
(CHEMBL3884552)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)c2ccc(OC)cc12
Show InChI InChI=1S/C28H33N5O5/c1-19-23(16-28(35)38-3)24-15-22(37-2)12-13-26(24)33(19)17-20-8-10-21(11-9-20)25-18-32(31-29-25)14-6-4-5-7-27(34)30-36/h8-13,15,18,36H,4-7,14,16-17H2,1-3H3,(H,30,34)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 224n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair