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Compile Data Set for Download or QSAR

Found 165 hits with Last Name = 'bohanon' and Initial = 'mj'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1018
PNG
(5-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.100 -56.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1023
PNG
(5-amino-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C32H39N3O5S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)40-32)29(31(2,3)4)23-12-9-13-25(19-23)35-41(38,39)27-15-14-24(33)21-34-27/h6-15,19,21,28-29,35H,5,16-18,20,33H2,1-4H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
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UniChem
Article
PubMed
0.200 -54.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1013
PNG
(N-[3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCC1(CCC)CC(=O)C(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C25H33N3O5S/c1-4-11-25(12-5-2)14-20(29)23(24(30)33-25)22(17-9-10-17)18-7-6-8-19(13-18)27-34(31,32)21-15-28(3)16-26-21/h6-8,13,15-17,22-23,27H,4-5,9-12,14H2,1-3H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.520 -52.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1010
PNG
(N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(2-phenylethyl...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C30H35N3O5S/c1-3-15-30(16-14-21-8-5-4-6-9-21)18-25(34)28(29(35)38-30)27(22-12-13-22)23-10-7-11-24(17-23)32-39(36,37)26-19-33(2)20-31-26/h4-11,17,19-20,22,27-28,32H,3,12-16,18H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.710 -51.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1014
PNG
(N-[3-{1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCC1(CCC)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C26H37N3O5S/c1-7-12-26(13-8-2)15-20(30)22(24(31)34-26)23(25(3,4)5)18-10-9-11-19(14-18)28-35(32,33)21-16-29(6)17-27-21/h9-11,14,16-17,22-23,28H,7-8,12-13,15H2,1-6H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.870 -51.2n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240887
PNG
(CHEMBL4066731)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1008
PNG
(N-(3-{1-[4-hydroxy-2-oxo-6,6-bis(2-phenylethyl)-5,...)
Show SMILES CCC(C1C(=O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C34H37N3O5S/c1-3-29(27-15-10-16-28(21-27)36-43(40,41)31-23-37(2)24-35-31)32-30(38)22-34(42-33(32)39,19-17-25-11-6-4-7-12-25)20-18-26-13-8-5-9-14-26/h4-16,21,23-24,29,32,36H,3,17-20,22H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1 -50.9n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1011
PNG
(N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propy...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C31H39N3O5S/c1-6-16-31(17-15-22-11-8-7-9-12-22)19-25(35)27(29(36)39-31)28(30(2,3)4)23-13-10-14-24(18-23)33-40(37,38)26-20-34(5)21-32-26/h7-14,18,20-21,27-28,33H,6,15-17,19H2,1-5H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.20 -50.4n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240900
PNG
(CHEMBL4091620)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1005
PNG
(N-(3-[1-(6,6-Di-(2-cyclopropylethyl)-5,6-dihydro-4...)
Show SMILES CCC(C1C(=O)CC(CCC2CC2)(CCC2CC2)OC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C28H37N3O5S/c1-3-23(21-5-4-6-22(15-21)30-37(34,35)25-17-31(2)18-29-25)26-24(32)16-28(36-27(26)33,13-11-19-7-8-19)14-12-20-9-10-20/h4-6,15,17-20,23,26,30H,3,7-14,16H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.70 -49.6n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1002
PNG
(N-[3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCC1(CCC)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C24H33N3O5S/c1-5-11-24(12-6-2)14-20(28)22(23(29)32-24)19(7-3)17-9-8-10-18(13-17)26-33(30,31)21-15-27(4)16-25-21/h8-10,13,15-16,19,22,26H,5-7,11-12,14H2,1-4H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.80 -49.4n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1020
PNG
(5-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H37N3O5S/c1-5-17-33(18-16-23-10-7-6-8-11-23)20-27(37)29(31(38)41-33)30(32(2,3)4)25-12-9-13-26(19-25)36-42(39,40)28-15-14-24(21-34)22-35-28/h6-15,19,22,29-30,36H,5,16-18,20H2,1-4H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.90 -49.3n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1021
PNG
(N-(3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(cn3)[N+]([O-])=O)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C32H37N3O7S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)42-32)29(31(2,3)4)23-12-9-13-24(19-23)34-43(40,41)27-15-14-25(21-33-27)35(38)39/h6-15,19,21,28-29,34H,5,16-18,20H2,1-4H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2.30 -48.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1003
PNG
(N-[3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCCCC1(CCCCC)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C28H41N3O5S/c1-5-8-10-15-28(16-11-9-6-2)18-24(32)26(27(33)36-28)23(7-3)21-13-12-14-22(17-21)30-37(34,35)25-19-31(4)20-29-25/h12-14,17,19-20,23,26,30H,5-11,15-16,18H2,1-4H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2.60 -48.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1007
PNG
(N-[3-(1-{6-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-o...)
Show SMILES CCCC1(CCc2ccc(F)cc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C29H34FN3O5S/c1-4-14-29(15-13-20-9-11-22(30)12-10-20)17-25(34)27(28(35)38-29)24(5-2)21-7-6-8-23(16-21)32-39(36,37)26-18-33(3)19-31-26/h6-12,16,18-19,24,27,32H,4-5,13-15,17H2,1-3H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
3 -48.2n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240888
PNG
(CHEMBL4094256)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1004
PNG
(N-(3-{1-[4-hydroxy-6,6-bis(2-methylpropyl)-2-oxo-5...)
Show SMILES CCC(C1C(=O)CC(CC(C)C)(CC(C)C)OC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C26H37N3O5S/c1-7-21(24-22(30)14-26(12-17(2)3,13-18(4)5)34-25(24)31)19-9-8-10-20(11-19)28-35(32,33)23-15-29(6)16-27-23/h8-11,15-18,21,24,28H,7,12-14H2,1-6H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
3 -48.2n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240881
PNG
(CHEMBL4090712)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240885
PNG
(CHEMBL4064010)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240890
PNG
(CHEMBL4078647)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1022
PNG
(N-(3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C33H37F3N2O5S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(39)28(30(40)43-32)29(31(2,3)4)23-12-9-13-25(19-23)38-44(41,42)27-15-14-24(21-37-27)33(34,35)36/h6-15,19,21,28-29,38H,5,16-18,20H2,1-4H3
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4.30 -47.3n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240884
PNG
(CHEMBL4085572)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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5.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240882
PNG
(CHEMBL4063837)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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6.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240879
PNG
(CHEMBL4089073)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM545
PNG
(4-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(cc3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C32H34N2O5S/c1-3-18-32(19-17-23-9-6-5-7-10-23)21-29(35)30(31(36)39-32)28(4-2)25-11-8-12-26(20-25)34-40(37,38)27-15-13-24(22-33)14-16-27/h5-16,20,28,30,34H,3-4,17-19,21H2,1-2H3
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8.20 -45.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240889
PNG
(CHEMBL4086495)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240894
PNG
(CHEMBL4101988)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1019
PNG
(4-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(cc3)C#N)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C34H38N2O5S/c1-5-19-34(20-18-24-10-7-6-8-11-24)22-29(37)30(32(38)41-34)31(33(2,3)4)26-12-9-13-27(21-26)36-42(39,40)28-16-14-25(23-35)15-17-28/h6-17,21,30-31,36H,5,18-20,22H2,1-4H3
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12 -44.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1012
PNG
(N-(3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(Cc2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C27H31N3O5S/c1-3-13-27(14-12-20-8-5-4-6-9-20)17-24(31)23(26(32)35-27)16-21-10-7-11-22(15-21)29-36(33,34)25-18-30(2)19-28-25/h4-11,15,18-19,23,29H,3,12-14,16-17H2,1-2H3
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13 -44.6n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240883
PNG
(CHEMBL4099357)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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15n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM771
PNG
(3-[cyclopropyl(phenyl)methyl]-4-hydroxy-2H,5H,6H,7...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1ccccc1
Show InChI InChI=1S/C21H24O3/c22-20-16-10-6-1-2-7-11-17(16)24-21(23)19(20)18(15-12-13-15)14-8-4-3-5-9-14/h3-5,8-9,15,18,22H,1-2,6-7,10-13H2
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15n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 37: 3200-4 (1994)


BindingDB Entry DOI: 10.7270/Q2KK98XK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240886
PNG
(CHEMBL4077717)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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16n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1006
PNG
(N-[3-(1-{4'-hydroxy-3',6'-dihydrospiro[adamantane-...)
Show SMILES CCC(C1C(=O)CC2(OC1=O)C1CC3CC(C1)CC2C3)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1 |TLB:16:15:19:7.12.11,16:11:19:14.15.17,THB:7:11:14:19.17.18,7:18:14:12.16.11,8:7:19:14.15.17,(19.13,-3.15,;17.7,-3.84,;17.7,-5.27,;16.34,-5.92,;15.01,-5.15,;15,-3.75,;13.67,-5.92,;13.67,-7.46,;15.01,-8.23,;16.34,-7.46,;17.61,-8.2,;12.3,-6.76,;11.46,-8.24,;11.46,-9.63,;10.09,-10.33,;10.93,-8.86,;10.93,-7.46,;12.3,-9.55,;13.67,-8.86,;12.83,-10.33,;19.04,-5.95,;20.37,-5.18,;21.7,-5.95,;21.7,-7.49,;20.37,-8.26,;20.37,-9.52,;21.52,-10.68,;20.23,-11.41,;22.53,-11.67,;23.11,-10.68,;24.02,-9.43,;25.48,-9.91,;26.78,-9.31,;25.48,-11.45,;24.02,-11.92,;19.04,-7.49,)|
Show InChI InChI=1S/C27H33N3O5S/c1-3-22(18-5-4-6-21(12-18)29-36(33,34)24-14-30(2)15-28-24)25-23(31)13-27(35-26(25)32)19-8-16-7-17(10-19)11-20(27)9-16/h4-6,12,14-17,19-20,22,25,29H,3,7-11,13H2,1-2H3
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23 -43.2n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240876
PNG
(CHEMBL4104387)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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27n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1009
PNG
(N-(3-{1-[4-hydroxy-6,6-bis({[2-(2-methoxyethoxy)et...)
Show SMILES CCC(C1C(=O)CC(COCCOCCOC)(COCCOCCOC)OC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C30H45N3O11S/c1-5-25(23-7-6-8-24(17-23)32-45(36,37)27-19-33(2)22-31-27)28-26(34)18-30(44-29(28)35,20-42-15-13-40-11-9-38-3)21-43-16-14-41-12-10-39-4/h6-8,17,19,22,25,28,32H,5,9-16,18,20-21H2,1-4H3
PDB
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28 -42.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240878
PNG
(CHEMBL4096663)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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31n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM770
PNG
(4-hydroxy-6-(1-phenylbutan-2-yl)-3-(1-phenylpropyl...)
Show SMILES CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1
Show InChI InChI=1S/C24H26O3/c1-3-18(15-17-11-7-5-8-12-17)22-16-21(25)23(24(26)27-22)20(4-2)19-13-9-6-10-14-19/h5-14,16,18,20,25H,3-4,15H2,1-2H3
PDB
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32n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 37: 3200-4 (1994)


BindingDB Entry DOI: 10.7270/Q2KK98XK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM770
PNG
(4-hydroxy-6-(1-phenylbutan-2-yl)-3-(1-phenylpropyl...)
Show SMILES CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1
Show InChI InChI=1S/C24H26O3/c1-3-18(15-17-11-7-5-8-12-17)22-16-21(25)23(24(26)27-22)20(4-2)19-13-9-6-10-14-19/h5-14,16,18,20,25H,3-4,15H2,1-2H3
PDB
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38n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 37: 3200-4 (1994)


BindingDB Entry DOI: 10.7270/Q2KK98XK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240893
PNG
(CHEMBL4072424)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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98n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50240880
PNG
(CHEMBL4060880)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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194n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM769
PNG
(4-hydroxy-2-pyrone 6 | 4-hydroxy-6-(2-phenylethyl)...)
Show SMILES CCC(c1ccccc1)c1c(O)cc(CCc2ccccc2)oc1=O
Show InChI InChI=1S/C22H22O3/c1-2-19(17-11-7-4-8-12-17)21-20(23)15-18(25-22(21)24)14-13-16-9-5-3-6-10-16/h3-12,15,19,23H,2,13-14H2,1H3
PDB
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500n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 37: 3200-4 (1994)


BindingDB Entry DOI: 10.7270/Q2KK98XK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1016
PNG
(N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propy...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)CCC)c2)C(=O)O1
Show InChI InChI=1S/C28H37NO5S/c1-4-16-28(17-15-21-11-8-7-9-12-21)20-25(30)26(27(31)34-28)24(6-3)22-13-10-14-23(19-22)29-35(32,33)18-5-2/h7-14,19,24,26,29H,4-6,15-18,20H2,1-3H3
PDB
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>1.00E+3>-33.9n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM768
PNG
(4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one | CH...)
Show SMILES CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
PDB
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1.00E+3n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 37: 3200-4 (1994)


BindingDB Entry DOI: 10.7270/Q2KK98XK
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50240888
PNG
(CHEMBL4094256)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 7764-7780 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00604
BindingDB Entry DOI: 10.7270/Q2DJ5HS8
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31173
PNG
(naphthyridinone analog., 27)
Show SMILES Oc1cc2c(Cl)c(F)cnc2[nH]c1=O
Show InChI InChI=1S/C8H4ClFN2O2/c9-6-3-1-5(13)8(14)12-7(3)11-2-4(6)10/h1-2,13H,(H,11,12,14)
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n/an/a 3n/an/an/an/a8.522



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Assay Description
Inhibitory effect of compounds was determined in a cell free fluorescence assay. The H2O2 generated from the degradation of D-serine was linked to ox...


J Med Chem 52: 3576-85 (2009)


Article DOI: 10.1021/jm900128w
BindingDB Entry DOI: 10.7270/Q2CZ35HM
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31149
PNG
(3-hydroxyquinolin-2(1H)-one, 3)
Show SMILES Oc1cc2cccc(F)c2[nH]c1=O
Show InChI InChI=1S/C9H6FNO2/c10-6-3-1-2-5-4-7(12)9(13)11-8(5)6/h1-4,12H,(H,11,13)
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n/an/a 3n/an/an/an/a8.522



Pfizer



Assay Description
Inhibitory effect of compounds was determined in a cell free fluorescence assay. The H2O2 generated from the degradation of D-serine was linked to ox...


J Med Chem 52: 3576-85 (2009)


Article DOI: 10.1021/jm900128w
BindingDB Entry DOI: 10.7270/Q2CZ35HM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
D-Amino Acid Oxidase (DAAO)


(Rattus norvegicus (rat))
BDBM31173
PNG
(naphthyridinone analog., 27)
Show SMILES Oc1cc2c(Cl)c(F)cnc2[nH]c1=O
Show InChI InChI=1S/C8H4ClFN2O2/c9-6-3-1-5(13)8(14)12-7(3)11-2-4(6)10/h1-2,13H,(H,11,12,14)
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n/an/a 4n/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitory effect of compounds was determined in a cell free fluorescence assay. The H2O2 generated from the degradation of D-serine was linked to ox...


J Med Chem 52: 3576-85 (2009)


Article DOI: 10.1021/jm900128w
BindingDB Entry DOI: 10.7270/Q2CZ35HM
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31148
PNG
(3-hydroxyquinolin-2(1H)-one, 2 | US9701638, 1)
Show SMILES Oc1cc2ccccc2[nH]c1=O
Show InChI InChI=1S/C9H7NO2/c11-8-5-6-3-1-2-4-7(6)10-9(8)12/h1-5,11H,(H,10,12)
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PubMed
n/an/a 4n/an/an/an/a8.522



Pfizer



Assay Description
Inhibitory effect of compounds was determined in a cell free fluorescence assay. The H2O2 generated from the degradation of D-serine was linked to ox...


J Med Chem 52: 3576-85 (2009)


Article DOI: 10.1021/jm900128w
BindingDB Entry DOI: 10.7270/Q2CZ35HM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31156
PNG
(3-hydroxyquinolin-2(1H)-one, 10)
Show SMILES Oc1cc2c(Cl)cccc2[nH]c1=O
Show InChI InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)
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n/an/a 4n/an/an/an/a8.522



Pfizer



Assay Description
Inhibitory effect of compounds was determined in a cell free fluorescence assay. The H2O2 generated from the degradation of D-serine was linked to ox...


J Med Chem 52: 3576-85 (2009)


Article DOI: 10.1021/jm900128w
BindingDB Entry DOI: 10.7270/Q2CZ35HM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
D-amino-acid oxidase


(Homo sapiens (Human))
BDBM31172
PNG
(3-hydroxyquinolin-2(1H)-one, 26)
Show SMILES Oc1cc2c(Cl)c(F)ccc2[nH]c1=O
Show InChI InChI=1S/C9H5ClFNO2/c10-8-4-3-7(13)9(14)12-6(4)2-1-5(8)11/h1-3,13H,(H,12,14)
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n/an/a 5n/an/an/an/a8.522



Pfizer



Assay Description
Inhibitory effect of compounds was determined in a cell free fluorescence assay. The H2O2 generated from the degradation of D-serine was linked to ox...


J Med Chem 52: 3576-85 (2009)


Article DOI: 10.1021/jm900128w
BindingDB Entry DOI: 10.7270/Q2CZ35HM
More data for this
Ligand-Target Pair
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