Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 2052   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16315 (6-[(5-chloro-3-methyl-1-benzofuran-2-)sulfonyl]-2,...) Show SMILES Cc1c(oc2ccc(Cl)cc12)S(=O)(=O)c1ccc(=O)[nH]n1 Show InChI InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.840	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16452 ((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...) Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12 Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16457 (6-[(5-chloro-1-benzofuran-2-)sulfonyl]-2,3-dihydro...) Show SMILES Clc1ccc2oc(cc2c1)S(=O)(=O)c1ccc(=O)[nH]n1 Show InChI InChI=1S/C12H7ClN2O4S/c13-8-1-2-9-7(5-8)6-12(19-9)20(17,18)11-4-3-10(16)14-15-11/h1-6H,(H,14,16)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16451 (6-[(4-bromo-2-fluorobenzene)sulfonyl]-2,3-dihydrop...) Show SMILES Fc1cc(Br)ccc1S(=O)(=O)c1ccc(=O)[nH]n1 Show InChI InChI=1S/C10H6BrFN2O3S/c11-6-1-2-8(7(12)5-6)18(16,17)10-4-3-9(15)13-14-10/h1-5H,(H,13,15)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16312 ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r| Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16456 (6-(1-benzofuran-2-sulfonyl)-2,3-dihydropyridazin-3...) Show SMILES O=c1ccc(n[nH]1)S(=O)(=O)c1cc2ccccc2o1 Show InChI InChI=1S/C12H8N2O4S/c15-10-5-6-11(14-13-10)19(16,17)12-7-8-3-1-2-4-9(8)18-12/h1-7H,(H,13,15)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16455 (6-(1-benzothiophene-2-sulfonyl)-2,3-dihydropyridaz...) Show SMILES O=c1ccc(n[nH]1)S(=O)(=O)c1cc2ccccc2s1 Show InChI InChI=1S/C12H8N2O3S2/c15-10-5-6-11(14-13-10)19(16,17)12-7-8-3-1-2-4-9(8)18-12/h1-7H,(H,13,15)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16444 (6-[(2-chlorobenzene)sulfonyl]-2,3-dihydropyridazin...) Show SMILES Clc1ccccc1S(=O)(=O)c1ccc(=O)[nH]n1 Show InChI InChI=1S/C10H7ClN2O3S/c11-7-3-1-2-4-8(7)17(15,16)10-6-5-9(14)12-13-10/h1-6H,(H,12,14)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16449 (6-[(2,4-dichlorobenzene)sulfonyl]-2,3-dihydropyrid...) Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)c1ccc(=O)[nH]n1 Show InChI InChI=1S/C10H6Cl2N2O3S/c11-6-1-2-8(7(12)5-6)18(16,17)10-4-3-9(15)13-14-10/h1-5H,(H,13,15)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16445 (6-[(2-bromobenzene)sulfonyl]-2,3-dihydropyridazin-...) Show SMILES Brc1ccccc1S(=O)(=O)c1ccc(=O)[nH]n1 Show InChI InChI=1S/C10H7BrN2O3S/c11-7-3-1-2-4-8(7)17(15,16)10-6-5-9(14)12-13-10/h1-6H,(H,12,14)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16450 (6-[(2-chloro-4-fluorobenzene)sulfonyl]-2,3-dihydro...) Show SMILES Fc1ccc(c(Cl)c1)S(=O)(=O)c1ccc(=O)[nH]n1 Show InChI InChI=1S/C10H6ClFN2O3S/c11-7-5-6(12)1-2-8(7)18(16,17)10-4-3-9(15)13-14-10/h1-5H,(H,13,15)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16453 (6-(1,3-benzothiazole-2-sulfonyl)-2,3-dihydropyrida...) Show SMILES O=c1ccc(n[nH]1)S(=O)(=O)c1nc2ccccc2s1 Show InChI InChI=1S/C11H7N3O3S2/c15-9-5-6-10(14-13-9)19(16,17)11-12-7-3-1-2-4-8(7)18-11/h1-6H,(H,13,15)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16442 (6-(benzenesulfonyl)-2,3-dihydropyridazin-3-one | 6...) Show SMILES O=c1ccc(n[nH]1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C10H8N2O3S/c13-9-6-7-10(12-11-9)16(14,15)8-4-2-1-3-5-8/h1-7H,(H,11,13)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16447 (6-[(4-methylbenzene)sulfonyl]-2,3-dihydropyridazin...) Show SMILES Cc1ccc(cc1)S(=O)(=O)c1ccc(=O)[nH]n1 Show InChI InChI=1S/C11H10N2O3S/c1-8-2-4-9(5-3-8)17(15,16)11-7-6-10(14)12-13-11/h2-7H,1H3,(H,12,14)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16446 (6-[(4-methoxybenzene)sulfonyl]-2,3-dihydropyridazi...) Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(=O)[nH]n1 Show InChI InChI=1S/C11H10N2O4S/c1-17-8-2-4-9(5-3-8)18(15,16)11-7-6-10(14)12-13-11/h2-7H,1H3,(H,12,14)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16448 (6-[(2-phenylbenzene)sulfonyl]-2,3-dihydropyridazin...) Show SMILES O=c1ccc(n[nH]1)S(=O)(=O)c1ccccc1-c1ccccc1 Show InChI InChI=1S/C16H12N2O3S/c19-15-10-11-16(18-17-15)22(20,21)14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11H,(H,17,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16454 (6-(1H-indole-2-sulfonyl)-2,3-dihydropyridazin-3-on...) Show SMILES O=c1ccc(n[nH]1)S(=O)(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C12H9N3O3S/c16-10-5-6-11(15-14-10)19(17,18)12-7-8-3-1-2-4-9(8)13-12/h1-7,13H,(H,14,16)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	7.0	24
Pfizer					Assay Description The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...				J Med Chem 46: 2283-6 (2003) Article DOI: 10.1021/jm034065z BindingDB Entry DOI: 10.7270/Q2NV9GGM
					More data for this Ligand-Target Pair