Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 2032   

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))	BDBM16240 (2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]i...) Show SMILES OC(=O)CN1C(=O)c2c(c(cc3ccccc23)C(O)=O)S1(=O)=O Show InChI InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	6.2	30
University of Marburg					Assay Description The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the oxidation...				J Mol Biol 369: 186-97 (2007) Article DOI: 10.1016/j.jmb.2007.03.021 BindingDB Entry DOI: 10.7270/Q2BK19MR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16242 (2-{[4-(carboxymethyl)-3,5,5-trioxo-5-thia-4-azatri...) Show SMILES OC(=O)COC(=O)c1cc2ccccc2c2C(=O)N(CC(O)=O)S(=O)(=O)c12 Show InChI InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	550	n/a	n/a	n/a	n/a	6.2	30
University of Marburg					Assay Description The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the oxidation...				J Mol Biol 369: 186-97 (2007) Article DOI: 10.1016/j.jmb.2007.03.021 BindingDB Entry DOI: 10.7270/Q2BK19MR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16243 (2-(3,5,5-trioxo-5-thia-4-azatricyclo[7.4.0.0^{2,6}...) Show SMILES OC(=O)CN1C(=O)c2c(ccc3ccccc23)S1(=O)=O Show InChI InChI=1S/C13H9NO5S/c15-11(16)7-14-13(17)12-9-4-2-1-3-8(9)5-6-10(12)20(14,18)19/h1-6H,7H2,(H,15,16)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	6.2	30
University of Marburg					Assay Description The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the oxidation...				J Mol Biol 369: 186-97 (2007) Article DOI: 10.1016/j.jmb.2007.03.021 BindingDB Entry DOI: 10.7270/Q2BK19MR
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16248 (4-methyl-3,5,5-trioxo-5-thia-4-azatricyclo[7.4.0.0...) Show SMILES CN1C(=O)c2c(c(cc3ccccc23)C(O)=O)S1(=O)=O Show InChI InChI=1S/C13H9NO5S/c1-14-12(15)10-8-5-3-2-4-7(8)6-9(13(16)17)11(10)20(14,18)19/h2-6H,1H3,(H,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.80E+4	n/a	n/a	n/a	n/a	6.2	30
University of Marburg					Assay Description The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the oxidation...				J Mol Biol 369: 186-97 (2007) Article DOI: 10.1016/j.jmb.2007.03.021 BindingDB Entry DOI: 10.7270/Q2BK19MR
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16247 (2-(10-amino-3,5,5-trioxo-5-thia-4-azatricyclo[7.4....) Show SMILES Nc1cccc2c3C(=O)N(CC(O)=O)S(=O)(=O)c3ccc12 Show InChI InChI=1S/C13H10N2O5S/c14-9-3-1-2-8-7(9)4-5-10-12(8)13(18)15(6-11(16)17)21(10,19)20/h1-5H,6,14H2,(H,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	6.2	30
University of Marburg					Assay Description The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the oxidation...				J Mol Biol 369: 186-97 (2007) Article DOI: 10.1016/j.jmb.2007.03.021 BindingDB Entry DOI: 10.7270/Q2BK19MR
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16246 (2-(13-amino-3,5,5-trioxo-5-thia-4-azatricyclo[7.4....) Show SMILES Nc1cccc2ccc3c(C(=O)N(CC(O)=O)S3(=O)=O)c12 Show InChI InChI=1S/C13H10N2O5S/c14-8-3-1-2-7-4-5-9-12(11(7)8)13(18)15(6-10(16)17)21(9,19)20/h1-5H,6,14H2,(H,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	6.2	30
University of Marburg					Assay Description The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the oxidation...				J Mol Biol 369: 186-97 (2007) Article DOI: 10.1016/j.jmb.2007.03.021 BindingDB Entry DOI: 10.7270/Q2BK19MR
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16245 (2-(10-nitro-3,5,5-trioxo-5-thia-4-azatricyclo[7.4....) Show SMILES OC(=O)CN1C(=O)c2c(ccc3c(cccc23)[N+]([O-])=O)S1(=O)=O Show InChI InChI=1S/C13H8N2O7S/c16-11(17)6-14-13(18)12-8-2-1-3-9(15(19)20)7(8)4-5-10(12)23(14,21)22/h1-5H,6H2,(H,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+5	n/a	n/a	n/a	n/a	6.2	30
University of Marburg					Assay Description The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the oxidation...				J Mol Biol 369: 186-97 (2007) Article DOI: 10.1016/j.jmb.2007.03.021 BindingDB Entry DOI: 10.7270/Q2BK19MR
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16244 (2-(13-nitro-3,5,5-trioxo-5-thia-4-azatricyclo[7.4....) Show SMILES OC(=O)CN1C(=O)c2c(ccc3cccc([N+]([O-])=O)c23)S1(=O)=O Show InChI InChI=1S/C13H8N2O7S/c16-10(17)6-14-13(18)12-9(23(14,21)22)5-4-7-2-1-3-8(11(7)12)15(19)20/h1-5H,6H2,(H,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+5	n/a	n/a	n/a	n/a	6.2	30
University of Marburg					Assay Description The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the oxidation...				J Mol Biol 369: 186-97 (2007) Article DOI: 10.1016/j.jmb.2007.03.021 BindingDB Entry DOI: 10.7270/Q2BK19MR
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM16249 (2-[(4-methyl-3,5,5-trioxo-5-thia-4-azatricyclo[7.4...) Show SMILES CN1C(=O)c2c(c(cc3ccccc23)C(=O)OCC(O)=O)S1(=O)=O Show InChI InChI=1S/C15H11NO7S/c1-16-14(19)12-9-5-3-2-4-8(9)6-10(13(12)24(16,21)22)15(20)23-7-11(17)18/h2-6H,7H2,1H3,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	6.2	30
University of Marburg					Assay Description The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the oxidation...				J Mol Biol 369: 186-97 (2007) Article DOI: 10.1016/j.jmb.2007.03.021 BindingDB Entry DOI: 10.7270/Q2BK19MR
					More data for this Ligand-Target Pair