new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 1968 hits with Last Name = 'marcotte' and Initial = 'pa'   
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300018
PNG
(2-(4-(Oxazol-5-yl)phenyl)-1H-benzo[d]imidazole-4-c...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cnco1
Show InChI InChI=1S/C17H12N4O2/c18-16(22)12-2-1-3-13-15(12)21-17(20-13)11-6-4-10(5-7-11)14-8-19-9-23-14/h1-9H,(H2,18,22)(H,20,21)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.760n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300015
PNG
(2-(4-(Pyridin-3-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H14N4O/c20-18(24)15-4-1-5-16-17(15)23-19(22-16)13-8-6-12(7-9-13)14-3-2-10-21-11-14/h1-11H,(H2,20,24)(H,22,23)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.950n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300008
PNG
(2-(4-(1,3,4-Oxadiazol-2-yl)phenyl)-1H-benzo[d]imid...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1nnco1
Show InChI InChI=1S/C16H11N5O2/c17-14(22)11-2-1-3-12-13(11)20-15(19-12)9-4-6-10(7-5-9)16-21-18-8-23-16/h1-8H,(H2,17,22)(H,19,20)
PDB
MMDB

UniProtKB/SwissProt

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



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300019
PNG
(2-(4-(1H-Imidazol-5-yl)phenyl)-1H-benzo[d]imidazol...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1c[nH]cn1
Show InChI InChI=1S/C17H13N5O/c18-16(23)12-2-1-3-13-15(12)22-17(21-13)11-6-4-10(5-7-11)14-8-19-9-20-14/h1-9H,(H2,18,23)(H,19,20)(H,21,22)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300009
PNG
(2-(4-(5-Oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)pheny...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1n[nH]c(=O)o1
Show InChI InChI=1S/C16H11N5O3/c17-13(22)10-2-1-3-11-12(10)19-14(18-11)8-4-6-9(7-5-8)15-20-21-16(23)24-15/h1-7H,(H2,17,22)(H,18,19)(H,21,23)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.60n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300021
PNG
(2-(4-(Thiazol-4-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cscn1
Show InChI InChI=1S/C17H12N4OS/c18-16(22)12-2-1-3-13-15(12)21-17(20-13)11-6-4-10(5-7-11)14-8-23-9-19-14/h1-9H,(H2,18,22)(H,20,21)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.70n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300016
PNG
(2-(4-(Pyridin-2-yl)phenyl)-1H-benzo[d]imidazole-4-...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C19H14N4O/c20-18(24)14-4-3-6-16-17(14)23-19(22-16)13-9-7-12(8-10-13)15-5-1-2-11-21-15/h1-11H,(H2,20,24)(H,22,23)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.90n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300017
PNG
(2-(biphenyl-4-yl)-1H-benzo[d]imidazole-4-carboxami...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H15N3O/c21-19(24)16-7-4-8-17-18(16)23-20(22-17)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-12H,(H2,21,24)(H,22,23)
PDB
MMDB

UniProtKB/SwissProt

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

Patents

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



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300023
PNG
(2-(4-(2-Aminothiazol-4-yl)phenyl)-1H-benzo[d]imida...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1csc(N)n1
Show InChI InChI=1S/C17H13N5OS/c18-15(23)11-2-1-3-12-14(11)22-16(20-12)10-6-4-9(5-7-10)13-8-24-17(19)21-13/h1-8H,(H2,18,23)(H2,19,21)(H,20,22)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300020
PNG
(2-(4-(1H-Imidazol-2-yl)phenyl)-1H-benzo[d]imidazol...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ncc[nH]1
Show InChI InChI=1S/C17H13N5O/c18-15(23)12-2-1-3-13-14(12)22-17(21-13)11-6-4-10(5-7-11)16-19-8-9-20-16/h1-9H,(H2,18,23)(H,19,20)(H,21,22)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300022
PNG
(2-(4-(2-Methyloxazol-4-yl)phenyl)-1H-benzo[d]imida...)
Show SMILES Cc1nc(co1)-c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C18H14N4O2/c1-10-20-15(9-24-10)11-5-7-12(8-6-11)18-21-14-4-2-3-13(17(19)23)16(14)22-18/h2-9H,1H3,(H2,19,23)(H,21,22)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300005
PNG
(2-(4-(Imidazo[1,2-a]pyridin-2-yl)phenyl)-1H-benzo[...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cn2ccccc2n1
Show InChI InChI=1S/C21H15N5O/c22-20(27)15-4-3-5-16-19(15)25-21(24-16)14-9-7-13(8-10-14)17-12-26-11-2-1-6-18(26)23-17/h1-12H,(H2,22,27)(H,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.90n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300014
PNG
(2-(4-(Pyridin-4-yl)phenyl)-1H-benzimidazole-4-carb...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C19H14N4O/c20-18(24)15-2-1-3-16-17(15)23-19(22-16)14-6-4-12(5-7-14)13-8-10-21-11-9-13/h1-11H,(H2,20,24)(H,22,23)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.10n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300011
PNG
(2-(4-(5-Thioxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)ph...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1nc(=S)o[nH]1
Show InChI InChI=1S/C16H11N5O2S/c17-13(22)10-2-1-3-11-12(10)19-14(18-11)8-4-6-9(7-5-8)15-20-16(24)23-21-15/h1-7H,(H2,17,22)(H,18,19)(H,20,21,24)
PDB
MMDB

UniProtKB/SwissProt

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



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300007
PNG
(2-(4-(3-Methyl-1,2,4-oxadiazol-5-yl)phenyl)-1H-ben...)
Show SMILES Cc1noc(n1)-c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C17H13N5O2/c1-9-19-17(24-22-9)11-7-5-10(6-8-11)16-20-13-4-2-3-12(15(18)23)14(13)21-16/h2-8H,1H3,(H2,18,23)(H,20,21)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300013
PNG
(2-(4-(1-Methyl-1H-pyrazol-3-yl)phenyl)-1H-benzo[d]...)
Show SMILES Cn1ccc(n1)-c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C18H15N5O/c1-23-10-9-14(22-23)11-5-7-12(8-6-11)18-20-15-4-2-3-13(17(19)24)16(15)21-18/h2-10H,1H3,(H2,19,24)(H,20,21)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

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



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300010
PNG
(2-(4-(5-Oxo-4,5-dihydro-1,2,4-thiadiazol-3-yl)phen...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1nc(=O)s[nH]1
Show InChI InChI=1S/C16H11N5O2S/c17-13(22)10-2-1-3-11-12(10)19-14(18-11)8-4-6-9(7-5-8)15-20-16(23)24-21-15/h1-7H,(H2,17,22)(H,18,19)(H,20,21,23)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
5.20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300006
PNG
(2-(4-(7-(Trifluoromethyl)imidazo[1,2-a]pyridin-2-y...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cn2ccc(cc2n1)C(F)(F)F
Show InChI InChI=1S/C22H14F3N5O/c23-22(24,25)14-8-9-30-11-17(27-18(30)10-14)12-4-6-13(7-5-12)21-28-16-3-1-2-15(20(26)31)19(16)29-21/h1-11H,(H2,26,31)(H,28,29)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.80n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27119
PNG
(2-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole-4-c...)
Show SMILES CCCN1CCC(CC1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
8n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300012
PNG
(2-(4-(Isoxazol-5-yl)phenyl)-1H-benzo[d]imidazole-4...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1ccno1
Show InChI InChI=1S/C17H12N4O2/c18-16(22)12-2-1-3-13-15(12)21-17(20-13)11-6-4-10(5-7-11)14-8-9-19-23-14/h1-9H,(H2,18,22)(H,20,21)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
10n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300025
PNG
(2-(4-(5-Oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)pheny...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1nc(=O)o[nH]1
Show InChI InChI=1S/C16H11N5O3/c17-13(22)10-2-1-3-11-12(10)19-14(18-11)8-4-6-9(7-5-8)15-20-16(23)24-21-15/h1-7H,(H2,17,22)(H,18,19)(H,20,21,23)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
16n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50300024
PNG
(2-(4-(1H-Tetrazol-5-yl)phenyl)-1H-benzo[d]imidazol...)
Show SMILES NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1nnn[nH]1
Show InChI InChI=1S/C15H11N7O/c16-13(23)10-2-1-3-11-12(10)18-14(17-11)8-4-6-9(7-5-8)15-19-21-22-20-15/h1-7H,(H2,16,23)(H,17,18)(H,19,20,21,22)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by scintillation counting


J Med Chem 52: 6803-13 (2009)


Article DOI: 10.1021/jm900697r
BindingDB Entry DOI: 10.7270/Q2DN4548
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50221964
PNG
(CHEMBL114184)
Show SMILES ONC(=O)CCCCCCOc1ccc(cc1)-c1ccccc1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.0200n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 13: 3331-5 (2003)


BindingDB Entry DOI: 10.7270/Q2MG7RQ6
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PubMed
n/an/a 0.0480n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay


J Med Chem 45: 219-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XP747B
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PubMed
n/an/a 0.0480n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay


J Med Chem 45: 219-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XP747B
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50221943
PNG
(CHEMBL432618)
Show SMILES COC(=O)C(=O)CCCCCCOc1ccc(cc1)-c1ccccc1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.0620n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 13: 3331-5 (2003)


BindingDB Entry DOI: 10.7270/Q2MG7RQ6
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50221809
PNG
(CHEMBL321689)
Show SMILES COC(=O)C(=O)CCCCCOc1ccc(cc1)-c1ccccc1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.0820n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 13: 3331-5 (2003)


BindingDB Entry DOI: 10.7270/Q2MG7RQ6
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50108151
PNG
(CHEMBL75164 | N-{2,3-Dihydroxy-1-[4-(4-trifluorome...)
Show SMILES OC[C@@H](O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
Show InChI InChI=1S/C18H18F3NO8S/c19-18(20,21)30-14-3-1-12(2-4-14)29-13-5-7-15(8-6-13)31(27,28)10-16(17(25)9-23)22(26)11-24/h1-8,11,16-17,23,25-26H,9-10H2/t16?,17-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.0920n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay


J Med Chem 45: 219-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XP747B
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50108135
PNG
(2-(Formyl-hydroxy-amino)-3-[4-(4-trifluoromethoxy-...)
Show SMILES CN(C)S(=O)(=O)CC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
Show InChI InChI=1S/C19H21F3N2O8S2/c1-23(2)34(29,30)12-14(24(26)13-25)11-33(27,28)18-9-7-16(8-10-18)31-15-3-5-17(6-4-15)32-19(20,21)22/h3-10,13-14,26H,11-12H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.0980n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay


J Med Chem 45: 219-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XP747B
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50071267
PNG
((7S,8R,11S)-9-Oxo-8-[2-(4-propyl-phenyl)-ethyl]-2-...)
Show SMILES CCCc1ccc(CC[C@@H]2[C@H](CCCCOc3ccc(C[C@H](NC2=O)C(=O)NC)cc3)C(=O)NO)cc1
Show InChI InChI=1S/C29H39N3O5/c1-3-6-20-8-10-21(11-9-20)14-17-25-24(28(34)32-36)7-4-5-18-37-23-15-12-22(13-16-23)19-26(29(35)30-2)31-27(25)33/h8-13,15-16,24-26,36H,3-7,14,17-19H2,1-2H3,(H,30,35)(H,31,33)(H,32,34)/t24-,25+,26-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of fibroblast gelatinase A (MMP-2)


Bioorg Med Chem Lett 8: 2087-92 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2G89
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50221786
PNG
(CHEMBL432243)
Show SMILES COC(=O)C(=O)CCCCCCCOc1ccc(cc1)-c1ccccc1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.109n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 13: 3331-5 (2003)


BindingDB Entry DOI: 10.7270/Q2MG7RQ6
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50221965
PNG
(CHEMBL113303)
Show SMILES CNC(=O)C(=O)CCCCCCOc1ccc(cc1)-c1ccccc1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.110n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 13: 3331-5 (2003)


BindingDB Entry DOI: 10.7270/Q2MG7RQ6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022633
PNG
(CHEMBL3142281 | CHEMBL75568 | [1-[1-(1-Cyclohexylm...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C33H55N3O7/c1-7-43-33(41)36-28(20-24-13-15-25(42-6)16-14-24)32(40)35-27(17-21(2)3)31(39)34-26(19-23-11-9-8-10-12-23)30(38)29(37)18-22(4)5/h13-16,21-23,26-30,37-38H,7-12,17-20H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)/t26-,27?,28?,29-,30+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

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



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-13 (MMP-13) in fluorimetric assay


J Med Chem 45: 219-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XP747B
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022635
PNG
(CHEMBL306603 | CHEMBL3142255 | {1-[1-(1-Cyclohexyl...)
Show SMILES CCOC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C36H55N3O6/c1-6-45-36(44)39-31(22-27-17-12-16-26-15-10-11-18-28(26)27)35(43)38-30(19-23(2)3)34(42)37-29(21-25-13-8-7-9-14-25)33(41)32(40)20-24(4)5/h10-12,15-18,23-25,29-33,40-41H,6-9,13-14,19-22H2,1-5H3,(H,37,42)(H,38,43)(H,39,44)/t29-,30?,31?,32-,33+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.25n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50108131
PNG
(CHEMBL307413 | N-Hydroxy-N-{1-hydroxymethyl-2-[4-(...)
Show SMILES OCC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
Show InChI InChI=1S/C17H16F3NO7S/c18-17(19,20)28-15-3-1-13(2-4-15)27-14-5-7-16(8-6-14)29(25,26)10-12(9-22)21(24)11-23/h1-8,11-12,22,24H,9-10H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.260n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay


J Med Chem 45: 219-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XP747B
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50072583
PNG
((2R,3S)-2,N*1*-Dihydroxy-N*4*-[(S)-1-(1H-indole-3-...)
Show SMILES CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C22H31N3O5/c1-12(2)10-14(18(27)21(29)25-30)20(28)24-19(22(3,4)5)17(26)15-11-23-16-9-7-6-8-13(15)16/h6-9,11-12,14,18-19,23,27,30H,10H2,1-5H3,(H,24,28)(H,25,29)/t14-,18+,19-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/a 0.260n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against matrix metalloproteinase 1 isolated from the culture medium of human skin fibroblasts induced with PMA


Bioorg Med Chem Lett 8: 3251-6 (1999)


BindingDB Entry DOI: 10.7270/Q289152J
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022647
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C35H53N5O6/c1-24(2)17-31(41)33(43)29(19-26-11-7-4-8-12-26)38-35(45)30(21-28-22-36-23-37-28)39-34(44)27(18-25-9-5-3-6-10-25)20-32(42)40-13-15-46-16-14-40/h3,5-6,9-10,22-24,26-27,29-31,33,41,43H,4,7-8,11-21H2,1-2H3,(H,36,37)(H,38,45)(H,39,44)/t27-,29+,30+,31+,33-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.290n/an/an/an/a6.0n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human renin (pH 6.0)


J Med Chem 31: 2277-88 (1989)


BindingDB Entry DOI: 10.7270/Q2PG1QQ4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022597
PNG
(CHEMBL308356 | CHEMBL3142268 | {1-[1-(1-Cyclohexyl...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C32H53N3O6/c1-6-41-32(40)35-27(20-24-15-11-8-12-16-24)31(39)34-26(17-21(2)3)30(38)33-25(19-23-13-9-7-10-14-23)29(37)28(36)18-22(4)5/h8,11-12,15-16,21-23,25-29,36-37H,6-7,9-10,13-14,17-20H2,1-5H3,(H,33,38)(H,34,39)(H,35,40)/t25-,26?,27?,28?,29+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022619
PNG
(CHEMBL3348544 | CHEMBL73278 | N-[1-(1-Cyclohexylme...)
Show SMILES CC(C)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C33H53N5O4/c1-22(2)15-30(39)31(40)27(16-24-11-7-5-8-12-24)37-33(42)29(18-26-20-34-21-36-26)38-32(41)28(35-19-23(3)4)17-25-13-9-6-10-14-25/h6,9-10,13-14,20-24,27-31,35,39-40H,5,7-8,11-12,15-19H2,1-4H3,(H,34,36)(H,37,42)(H,38,41)/t27?,28?,29?,30-,31+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50071257
PNG
((7S,8R,11S)-8-(4-Benzyloxy-butyl)-9-oxo-2-oxa-10-a...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(OCCCC[C@@H]([C@@H](CCCCOCc3ccccc3)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C29H39N3O6/c1-30-29(35)26-19-21-13-15-23(16-14-21)38-18-8-6-12-25(28(34)32-36)24(27(33)31-26)11-5-7-17-37-20-22-9-3-2-4-10-22/h2-4,9-10,13-16,24-26,36H,5-8,11-12,17-20H2,1H3,(H,30,35)(H,31,33)(H,32,34)/t24-,25+,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of fibroblast gelatinase A (MMP-2)


Bioorg Med Chem Lett 8: 2087-92 (1999)


BindingDB Entry DOI: 10.7270/Q2MW2G89
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50072583
PNG
((2R,3S)-2,N*1*-Dihydroxy-N*4*-[(S)-1-(1H-indole-3-...)
Show SMILES CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C22H31N3O5/c1-12(2)10-14(18(27)21(29)25-30)20(28)24-19(22(3,4)5)17(26)15-11-23-16-9-7-6-8-13(15)16/h6-9,11-12,14,18-19,23,27,30H,10H2,1-5H3,(H,24,28)(H,25,29)/t14-,18+,19-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

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



Abbott Laboratory

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human recombinant matrix metalloproteinase 7


Bioorg Med Chem Lett 8: 3251-6 (1999)


BindingDB Entry DOI: 10.7270/Q289152J
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50108163
PNG
(CHEMBL309329 | N-Hydroxy-N-{1-(2-hydroxy-ethoxymet...)
Show SMILES OCCOCC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
Show InChI InChI=1S/C19H20F3NO8S/c20-19(21,22)31-17-3-1-15(2-4-17)30-16-5-7-18(8-6-16)32(27,28)12-14(23(26)13-25)11-29-10-9-24/h1-8,13-14,24,26H,9-12H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay


J Med Chem 45: 219-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XP747B
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022646
PNG
(CHEMBL307917 | Morpholine-4-carboxylic acid {1-[1-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCc1ccccc1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C35H54N6O6/c1-24(2)19-31(42)32(43)29(20-26-11-7-4-8-12-26)38-34(45)30(21-27-22-36-23-37-27)39-33(44)28(14-13-25-9-5-3-6-10-25)40-35(46)41-15-17-47-18-16-41/h3,5-6,9-10,22-24,26,28-32,42-43H,4,7-8,11-21H2,1-2H3,(H,36,37)(H,38,45)(H,39,44)(H,40,46)/t28-,29-,30-,31-,32+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.300n/an/an/an/a6.0n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human renin (pH 6.0)


J Med Chem 31: 2277-88 (1989)


BindingDB Entry DOI: 10.7270/Q2PG1QQ4
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50108159
PNG
(CHEMBL75302 | N-[2-[4-(4-Chloro-phenoxy)-benzenesu...)
Show SMILES CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)N(O)C=O)C1=O
Show InChI InChI=1S/C21H22ClN3O7S/c1-21(2)19(27)24(20(28)23-21)11-15(25(29)13-26)12-33(30,31)18-9-7-17(8-10-18)32-16-5-3-14(22)4-6-16/h3-10,13,15,29H,11-12H2,1-2H3,(H,23,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/a 0.320n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay


J Med Chem 45: 219-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XP747B
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50108147
PNG
(CHEMBL75114 | N-Hydroxy-N-{1-(tetrahydro-furan-2-y...)
Show SMILES ON(C=O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CCCO1
Show InChI InChI=1S/C20H20F3NO7S/c21-20(22,23)31-16-5-3-14(4-6-16)30-15-7-9-17(10-8-15)32(27,28)12-18(24(26)13-25)19-2-1-11-29-19/h3-10,13,18-19,26H,1-2,11-12H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.320n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay


J Med Chem 45: 219-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XP747B
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50108138
PNG
(CHEMBL78052 | N-Hydroxy-N-{3-(4-methanesulfonyl-pi...)
Show SMILES CS(=O)(=O)N1CCN(CCC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)CC1
Show InChI InChI=1S/C23H28F3N3O8S2/c1-38(32,33)28-14-12-27(13-15-28)11-10-18(29(31)17-30)16-39(34,35)22-8-6-20(7-9-22)36-19-2-4-21(5-3-19)37-23(24,25)26/h2-9,17-18,31H,10-16H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.330n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay


J Med Chem 45: 219-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XP747B
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50108164
PNG
(CHEMBL308264 | N-[2-(4'-Cyano-biphenyl-4-sulfonyl)...)
Show SMILES CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(cc2)-c2ccc(cc2)C#N)N(O)C=O)C1=O
Show InChI InChI=1S/C22H22N4O6S/c1-22(2)20(28)25(21(29)24-22)12-18(26(30)14-27)13-33(31,32)19-9-7-17(8-10-19)16-5-3-15(11-23)4-6-16/h3-10,14,18,30H,12-13H2,1-2H3,(H,24,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/a 0.340n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay


J Med Chem 45: 219-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XP747B
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50108166
PNG
(CHEMBL76043 | N-[1-(5,5-Dimethyl-2,4-dioxo-imidazo...)
Show SMILES CC1(C)N(CC(CS(=O)(=O)c2ccc(cc2)-c2ccc(OC(F)(F)F)cc2)N(O)C=O)C(=O)NC1=O
Show InChI InChI=1S/C22H22F3N3O7S/c1-21(2)19(30)26-20(31)27(21)11-16(28(32)13-29)12-36(33,34)18-9-5-15(6-10-18)14-3-7-17(8-4-14)35-22(23,24)25/h3-10,13,16,32H,11-12H2,1-2H3,(H,26,30,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.340n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay


J Med Chem 45: 219-32 (2001)


BindingDB Entry DOI: 10.7270/Q2XP747B
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 1968 total )  |  Next  |  Last  >>
Jump to: