BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 1800 hits with Last Name = 'ye' and Initial = 'g'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
0.0410n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin-1


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of trypsin


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(Mus musculus)
BDBM50003019
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3
Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
DrugBank
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.145n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to mouse adenosine A1 receptor


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288405
PNG
(CHEMBL95940 | N-[(1-Dihydroxyboranyl-4-guanidino-b...)
Show SMILES CN(CC(=O)N[C@@H](CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H28BN5O4/c1-23(16(25)10-9-13-6-3-2-4-7-13)12-15(24)22-14(18(26)27)8-5-11-21-17(19)20/h2-4,6-7,14,26-27H,5,8-12H2,1H3,(H,22,24)(H4,19,20,21)/t14-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
0.160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50003019
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3
Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
DrugBank
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.190n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membrane in presence of 100 uM GTP


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288414
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B(O)O
Show InChI InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
0.240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50003019
PNG
(8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipro...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CC3CC1CC(C2)C3
Show InChI InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEMBL
DrugBank
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.295n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50308505
PNG
(CHEMBL589080 | N-[5-pyridin-4-yl-4-(3,4,5-trimetho...)
Show SMILES COc1cc(cc(OC)c1OC)-c1nc(NC(C)=O)sc1-c1ccncc1
Show InChI InChI=1S/C19H19N3O4S/c1-11(23)21-19-22-16(18(27-19)12-5-7-20-8-6-12)13-9-14(24-2)17(26-4)15(10-13)25-3/h5-10H,1-4H3,(H,21,22,23)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A3 receptor


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288409
PNG
(CHEMBL99309 | N-[(5-Amino-1-dihydroxyboranyl-penty...)
Show SMILES NCCCC[C@H](NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C24H34BN3O4/c26-17-8-7-13-22(25(31)32)27-23(29)19-28(18-16-21-11-5-2-6-12-21)24(30)15-14-20-9-3-1-4-10-20/h1-6,9-12,22,31-32H,7-8,13-19,26H2,(H,27,29)/t22-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
0.420n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50079652
PNG
((E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

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



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(Mus musculus)
BDBM50079652
PNG
((E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.550n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to mouse adenosine A1 receptor


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50308506
PNG
(3-(4-aminophenethyl)-7-(2-(ethyl(2-hydroxyethyl)am...)
Show SMILES CCCn1c(=O)n(CCc2ccc(N)cc2)c2ncn(CCN(CC)CCO)c2c1=O
Show InChI InChI=1S/C22H32N6O3/c1-3-10-28-21(30)19-20(24-16-26(19)13-12-25(4-2)14-15-29)27(22(28)31)11-9-17-5-7-18(23)8-6-17/h5-8,16,29H,3-4,9-15,23H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.580n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50288405
PNG
(CHEMBL95940 | N-[(1-Dihydroxyboranyl-4-guanidino-b...)
Show SMILES CN(CC(=O)N[C@@H](CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H28BN5O4/c1-23(16(25)10-9-13-6-3-2-4-7-13)12-15(24)22-14(18(26)27)8-5-11-21-17(19)20/h2-4,6-7,14,26-27H,5,8-12H2,1H3,(H,22,24)(H4,19,20,21)/t14-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
0.610n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of trypsin


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172117
PNG
(2-Cyclohex-1-enylethynyl-pyridine | CHEMBL196643)
Show SMILES C1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C13H13N/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h4-6,8,11H,1-3,7H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.650n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.099
BindingDB Entry DOI: 10.7270/Q2DB81C5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288407
PNG
(CHEMBL317137 | N-[(5-Amino-1-dihydroxyboranyl-pent...)
Show SMILES NCCCC[C@H](NC(=O)CN(C1CC1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C19H30BN3O4/c21-13-5-4-8-17(20(26)27)22-18(24)14-23(16-10-11-16)19(25)12-9-15-6-2-1-3-7-15/h1-3,6-7,16-17,26-27H,4-5,8-14,21H2,(H,22,24)/t17-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
0.690n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288408
PNG
(1-(3-Phenyl-propionyl)-pyrrolidine-2-carboxylic ac...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C19H30BN3O4/c21-13-5-4-10-17(20(26)27)22-19(25)16-9-6-14-23(16)18(24)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-17,26-27H,4-6,9-14,21H2,(H,22,25)/t16-,17-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

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



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172136
PNG
(4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-ca...)
Show SMILES O=C(OCc1ccccc1)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C20H18N2O2/c23-20(24-16-18-6-2-1-3-7-18)22-14-11-17(12-15-22)9-10-19-8-4-5-13-21-19/h1-8,11,13H,12,14-16H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.830n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.099
BindingDB Entry DOI: 10.7270/Q2DB81C5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEBI
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents


Similars

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



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50308507
PNG
(4-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)c...)
Show SMILES OC1CCC(CC1)Nc1nc(nc2[nH]ccc12)-c1ccccc1
Show InChI InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149792
PNG
(5-(2-Methyl-thiazol-4-ylethynyl)-[3,3'']bipyridiny...)
Show SMILES Cc1nc(cs1)C#Cc1cncc(c1)-c1cccnc1
Show InChI InChI=1S/C16H11N3S/c1-12-19-16(11-20-12)5-4-13-7-15(10-18-8-13)14-3-2-6-17-9-14/h2-3,6-11H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM223314
PNG
(YPYSCWARHVRIREN | piHA-D1)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)N1SCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
Show InChI InChI=1S/C89H129N29O22S2/c1-6-45(4)71(84(138)109-56(16-10-30-100-88(94)95)74(128)107-58(27-28-69(124)125)76(130)110-59(72(91)126)37-67(90)122)116-77(131)57(17-11-31-101-89(96)97)108-83(137)70(44(2)3)115-80(134)62(36-50-39-98-43-103-50)111-75(129)55(15-9-29-99-87(92)93)106-73(127)46(5)104-78(132)61(35-49-38-102-54-14-8-7-13-53(49)54)113-82(136)66(41-141)118-86(140)64(40-119)114-79(133)60(33-47-19-23-51(120)24-20-47)112-81(135)65-18-12-32-117(65)85(139)63(105-68(123)42-142-118)34-48-21-25-52(121)26-22-48/h7-8,13-14,19-26,38-39,43-46,55-66,70-71,102,119-121,141H,6,9-12,15-18,27-37,40-42H2,1-5H3,(H2,90,122)(H2,91,126)(H,98,103)(H,104,132)(H,105,123)(H,106,127)(H,107,128)(H,108,137)(H,109,138)(H,110,130)(H,111,129)(H,112,135)(H,113,136)(H,114,133)(H,115,134)(H,116,131)(H,124,125)(H4,92,93,99)(H4,94,95,100)(H4,96,97,101)/t45-,46-,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,70-,71-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
1n/an/an/an/an/an/a7.0n/a



The University of Tokyo



Assay Description
The release of 2-chloro-4-nitrophenol resulting from the HPA-catalyzed hydrolysis of 2-chloro-4-nitrophenyl a-maltotrioside (CNPG3) was monitored at ...


Cell Chem Biol 24: 381-390 (2017)


Article DOI: 10.1016/j.chembiol.2017.02.001
BindingDB Entry DOI: 10.7270/Q27D2T0M
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172123
PNG
(3-Chloro-5-(3-pyridin-2-ylethynyl-cyclohex-2-enylo...)
Show SMILES Clc1cncc(OC2CCCC(=C2)C#Cc2ccccn2)c1
Show InChI InChI=1S/C18H15ClN2O/c19-15-11-18(13-20-12-15)22-17-6-3-4-14(10-17)7-8-16-5-1-2-9-21-16/h1-2,5,9-13,17H,3-4,6H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.099
BindingDB Entry DOI: 10.7270/Q2DB81C5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50288407
PNG
(CHEMBL317137 | N-[(5-Amino-1-dihydroxyboranyl-pent...)
Show SMILES NCCCC[C@H](NC(=O)CN(C1CC1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C19H30BN3O4/c21-13-5-4-8-17(20(26)27)22-18(24)14-23(16-10-11-16)19(25)12-9-15-6-2-1-3-7-15/h1-3,6-7,16-17,26-27H,4-5,8-14,21H2,(H,22,24)/t17-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of trypsin


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50199293
PNG
(3-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2[nH]c(nc2c(=O)n(CCC)c1=O)C12CCC(CCC(O)=O)(CC1)CC2
Show InChI InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
1.30n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membrane in presence of 100 uM GTP


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288413
PNG
(CHEMBL101759 | N-[(5-Amino-1-dihydroxyboranyl-pent...)
Show SMILES NCCCC[C@H](NC(=O)CN(C(=O)CCc1ccccc1)c1ccccc1)B(O)O
Show InChI InChI=1S/C22H30BN3O4/c24-16-8-7-13-20(23(29)30)25-21(27)17-26(19-11-5-2-6-12-19)22(28)15-14-18-9-3-1-4-10-18/h1-6,9-12,20,29-30H,7-8,13-17,24H2,(H,25,27)/t20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288403
PNG
(CHEMBL330206 | N-[(5-Amino-1-dihydroxyboranyl-pent...)
Show SMILES CC(C)N(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C19H32BN3O4/c1-15(2)23(19(25)12-11-16-8-4-3-5-9-16)14-18(24)22-17(20(26)27)10-6-7-13-21/h3-5,8-9,15,17,26-27H,6-7,10-14,21H2,1-2H3,(H,22,24)/t17-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069174
PNG
(Boronate Ester analogue | CHEMBL317682 | N-[(5-Ami...)
Show SMILES CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H28BN3O4/c1-21(17(23)11-10-14-7-3-2-4-8-14)13-16(22)20-15(18(24)25)9-5-6-12-19/h2-4,7-8,15,24-25H,5-6,9-13,19H2,1H3,(H,20,22)/t15-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50005118
PNG
((S)-3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
Reactome pathway
KEGG

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
1.80n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro binding affinity against dopamine receptor D2 in rat striata; value ranges from 1.8-3.0 nM


J Med Chem 33: 2430-7 (1990)


Article DOI: 10.1021/jm00171a017
BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172130
PNG
(2-{[3-(pyridin-3-yloxy)cyclohex-1-en-1-yl]ethynyl}...)
Show SMILES C1CC(Oc2cccnc2)C=C(C1)C#Cc1ccccn1
Show InChI InChI=1S/C18H16N2O/c1-2-12-20-16(6-1)10-9-15-5-3-7-17(13-15)21-18-8-4-11-19-14-18/h1-2,4,6,8,11-14,17H,3,5,7H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.099
BindingDB Entry DOI: 10.7270/Q2DB81C5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149805
PNG
(2-(Pyridin-3-yl)-5-(2-methylthiazol-4ylethynyl)pyr...)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1cccnc1
Show InChI InChI=1S/C16H11N3S/c1-12-19-15(11-20-12)6-4-13-5-7-16(18-9-13)14-3-2-8-17-10-14/h2-3,5,7-11H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149801
PNG
(2-Phenyl-5-(2-methylthiazol-4ylethynyl)pyridine | ...)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1ccccc1
Show InChI InChI=1S/C17H12N2S/c1-13-19-16(12-20-13)9-7-14-8-10-17(18-11-14)15-5-3-2-4-6-15/h2-6,8,10-12H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288402
PNG
(Borolysine analogue | CHEMBL431814)
Show SMILES CN=C(N)NCCC[C@H](NC(=O)CN(C)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C18H30BN5O4/c1-21-18(20)22-12-6-9-15(19(27)28)23-16(25)13-24(2)17(26)11-10-14-7-4-3-5-8-14/h3-5,7-8,15,27-28H,6,9-13H2,1-2H3,(H,23,25)(H3,20,21,22)/t15-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50308507
PNG
(4-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)c...)
Show SMILES OC1CCC(CC1)Nc1nc(nc2[nH]ccc12)-c1ccccc1
Show InChI InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
2.5n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membrane in presence of 100 uM GTP


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50288409
PNG
(CHEMBL99309 | N-[(5-Amino-1-dihydroxyboranyl-penty...)
Show SMILES NCCCC[C@H](NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C24H34BN3O4/c26-17-8-7-13-22(25(31)32)27-23(29)19-28(18-16-21-11-5-2-6-12-21)24(30)15-14-20-9-3-1-4-10-20/h1-6,9-12,22,31-32H,7-8,13-19,26H2,(H,27,29)/t22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of trypsin


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM223315
PNG
(YPYSCWVRHSDPHKF | piHA-D3)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)N1SCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C92H121N25O22S2/c1-49(2)76(114-83(131)64(36-53-40-100-59-16-7-6-15-58(53)59)109-87(135)73(45-140)117-91(139)70(44-119)113-80(128)63(34-51-21-25-56(120)26-22-51)108-85(133)71-19-11-31-115(71)89(137)67(103-74(122)46-141-117)35-52-23-27-57(121)28-24-52)88(136)105-61(18-10-30-99-92(95)96)79(127)107-65(37-54-41-97-47-101-54)82(130)112-69(43-118)84(132)111-68(39-75(123)124)90(138)116-32-12-20-72(116)86(134)110-66(38-55-42-98-48-102-55)81(129)104-60(17-8-9-29-93)78(126)106-62(77(94)125)33-50-13-4-3-5-14-50/h3-7,13-16,21-28,40-42,47-49,60-73,76,100,118-121,140H,8-12,17-20,29-39,43-46,93H2,1-2H3,(H2,94,125)(H,97,101)(H,98,102)(H,103,122)(H,104,129)(H,105,136)(H,106,126)(H,107,127)(H,108,133)(H,109,135)(H,110,134)(H,111,132)(H,112,130)(H,113,128)(H,114,131)(H,123,124)(H4,95,96,99)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,76-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
2.70n/an/an/an/an/an/a7.0n/a



The University of Tokyo



Assay Description
The release of 2-chloro-4-nitrophenol resulting from the HPA-catalyzed hydrolysis of 2-chloro-4-nitrophenyl a-maltotrioside (CNPG3) was monitored at ...


Cell Chem Biol 24: 381-390 (2017)


Article DOI: 10.1016/j.chembiol.2017.02.001
BindingDB Entry DOI: 10.7270/Q27D2T0M
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069174
PNG
(Boronate Ester analogue | CHEMBL317682 | N-[(5-Ami...)
Show SMILES CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H28BN3O4/c1-21(17(23)11-10-14-7-3-2-4-8-14)13-16(22)20-15(18(24)25)9-5-6-12-19/h2-4,7-8,15,24-25H,5-6,9-13,19H2,1H3,(H,20,22)/t15-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
2.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of trypsin


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50279858
PNG
((3R,5R)-7-(2-Benzyloxy-4,6-dichloro-phenyl)-3,5-di...)
Show SMILES O[C@H](CCc1c(Cl)cc(Cl)cc1OCc1ccccc1)C[C@@H](O)CC(O)=O
Show InChI InChI=1S/C20H22Cl2O5/c21-14-8-18(22)17(7-6-15(23)10-16(24)11-20(25)26)19(9-14)27-12-13-4-2-1-3-5-13/h1-5,8-9,15-16,23-24H,6-7,10-12H2,(H,25,26)/t15-,16-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

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



TBA

Curated by ChEMBL


Assay Description
The inhibitory activity of the compound against purified recombinant human HMG-CoA reductase was evaluated


Bioorg Med Chem Lett 1: 151-154 (1991)


Article DOI: 10.1016/S0960-894X(01)80788-5
BindingDB Entry DOI: 10.7270/Q21836DP
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50172119
PNG
(2-[1-(4-Bromo-benzenesulfonyl)-1,2,3,6-tetrahydro-...)
Show SMILES Brc1ccc(cc1)S(=O)(=O)N1CCC(=CC1)C#Cc1ccccn1
Show InChI InChI=1S/C18H15BrN2O2S/c19-16-5-8-18(9-6-16)24(22,23)21-13-10-15(11-14-21)4-7-17-3-1-2-12-20-17/h1-3,5-6,8-10,12H,11,13-14H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor of rat cortical membrane


Bioorg Med Chem Lett 15: 4589-93 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.099
BindingDB Entry DOI: 10.7270/Q2DB81C5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50288403
PNG
(CHEMBL330206 | N-[(5-Amino-1-dihydroxyboranyl-pent...)
Show SMILES CC(C)N(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C19H32BN3O4/c1-15(2)23(19(25)12-11-16-8-4-3-5-9-16)14-18(24)22-17(20(26)27)10-6-7-13-21/h3-5,8-9,15,17,26-27H,6-7,10-14,21H2,1-2H3,(H,22,24)/t17-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of trypsin


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288404
PNG
(CHEMBL101707 | N-[(5-Amino-1-dihydroxyboranyl-pent...)
Show SMILES NCCCC[C@H](NC(=O)CN(Cc1ccccc1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C23H32BN3O4/c25-16-8-7-13-21(24(30)31)26-22(28)18-27(17-20-11-5-2-6-12-20)23(29)15-14-19-9-3-1-4-10-19/h1-6,9-12,21,30-31H,7-8,13-18,25H2,(H,26,28)/t21-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
4.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50308491
PNG
(CHEMBL592679 | N-(5-(4-Methylbenzoyl)-4-phenylthia...)
Show SMILES Cc1ccc(cc1)C(=O)c1sc(NC(=O)c2ccccc2)nc1-c1ccccc1
Show InChI InChI=1S/C24H18N2O2S/c1-16-12-14-18(15-13-16)21(27)22-20(17-8-4-2-5-9-17)25-24(29-22)26-23(28)19-10-6-3-7-11-19/h2-15H,1H3,(H,25,26,28)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.80n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288400
PNG
(CHEMBL419892 | N-[(5-Amino-1-dihydroxyboranyl-pent...)
Show SMILES NCCCC[C@H](NC(=O)CN(C1CCCCC1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C22H36BN3O4/c24-16-8-7-13-20(23(29)30)25-21(27)17-26(19-11-5-2-6-12-19)22(28)15-14-18-9-3-1-4-10-18/h1,3-4,9-10,19-20,29-30H,2,5-8,11-17,24H2,(H,25,27)/t20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
4.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Dopamine receptor


(Homo sapiens (Human))
BDBM50005118
PNG
((S)-3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
5.10n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-Spiperone binding to Dopamine receptor D2 in Macaca nemestrina striatal membranes (using L-tartrate salt of authentic rac...


J Med Chem 33: 2430-7 (1990)


Article DOI: 10.1021/jm00171a017
BindingDB Entry DOI: 10.7270/Q23J3BXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
5.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of plasmin


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288412
PNG
(CHEMBL330149 | N-[(5-Amino-1-dihydroxyboranyl-pent...)
Show SMILES CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCCc1ccccc1
Show InChI InChI=1S/C18H30BN3O4/c1-22(18(24)12-7-10-15-8-3-2-4-9-15)14-17(23)21-16(19(25)26)11-5-6-13-20/h2-4,8-9,16,25-26H,5-7,10-14,20H2,1H3,(H,21,23)/t16-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
5.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
5.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of tissue plasminogen activator


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50308487
PNG
(CHEMBL591710 | N-(5-Benzoyl-4-phenylthiazol-2-yl)f...)
Show SMILES O=C(Nc1nc(c(s1)C(=O)c1ccccc1)-c1ccccc1)c1ccco1
Show InChI InChI=1S/C21H14N2O3S/c24-18(15-10-5-2-6-11-15)19-17(14-8-3-1-4-9-14)22-21(27-19)23-20(25)16-12-7-13-26-16/h1-13H,(H,22,23,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.80n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50079654
PNG
(4-(6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)py...)
Show SMILES OC(=O)CCCn1nc(ccc1=O)-c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C21H18N4O3/c26-18-12-11-16(22-25(18)14-6-10-19(27)28)20-17-9-4-5-13-24(17)23-21(20)15-7-2-1-3-8-15/h1-5,7-9,11-13H,6,10,14H2,(H,27,28)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
6.60n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membrane in presence of 100 uM GTP


Bioorg Med Chem 18: 2195-203 (2010)


Article DOI: 10.1016/j.bmc.2010.01.072
BindingDB Entry DOI: 10.7270/Q2BZ670J
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase (HPA)


(Homo sapiens (Human))
BDBM223316
PNG
(YPYSCWVRH | piHA-Dm)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)N1SCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
Show InChI InChI=1S/C59H76N16O13S2/c1-31(2)49(56(86)68-40(9-5-19-64-59(61)62)51(81)69-41(50(60)80)24-35-26-63-30-66-35)73-53(83)43(23-34-25-65-39-8-4-3-7-38(34)39)71-55(85)47(28-89)75-58(88)45(27-76)72-52(82)42(21-32-11-15-36(77)16-12-32)70-54(84)46-10-6-20-74(46)57(87)44(67-48(79)29-90-75)22-33-13-17-37(78)18-14-33/h3-4,7-8,11-18,25-26,30-31,40-47,49,65,76-78,89H,5-6,9-10,19-24,27-29H2,1-2H3,(H2,60,80)(H,63,66)(H,67,79)(H,68,86)(H,69,81)(H,70,84)(H,71,85)(H,72,82)(H,73,83)(H4,61,62,64)/t40-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
7n/an/an/an/an/an/a7.0n/a



The University of Tokyo



Assay Description
The release of 2-chloro-4-nitrophenol resulting from the HPA-catalyzed hydrolysis of 2-chloro-4-nitrophenyl a-maltotrioside (CNPG3) was monitored at ...


Cell Chem Biol 24: 381-390 (2017)


Article DOI: 10.1016/j.chembiol.2017.02.001
BindingDB Entry DOI: 10.7270/Q27D2T0M
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 1800 total )  |  Next  |  Last  >>
Jump to: