Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for entry = 50031620   

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))	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	249	n/a	n/a	n/a	n/a	n/a	n/a
National Hellenic Research Foundation Curated by ChEMBL					Assay Description Inhibition of aldose reductase				Eur J Med Chem 45: 1663-6 (2010) Article DOI: 10.1016/j.ejmech.2009.12.007 BindingDB Entry DOI: 10.7270/Q2N58MJW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50237838 ((R)-3-(4,5-dihydroxy-2-nitrophenyl)-2-(3-(4,5-dihy...) Show SMILES OC(=O)[C@@H](Cc1cc(O)c(O)cc1[N+]([O-])=O)OC(=O)\C=C\c1cc(O)c(O)cc1[N+]([O-])=O Show InChI InChI=1S/C18H14N2O12/c21-12-3-8(10(19(28)29)6-14(12)23)1-2-17(25)32-16(18(26)27)5-9-4-13(22)15(24)7-11(9)20(30)31/h1-4,6-7,16,21-24H,5H2,(H,26,27)/b2-1+/t16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	741	n/a	n/a	n/a	n/a	n/a	n/a
National Hellenic Research Foundation Curated by ChEMBL					Assay Description Inhibition of aldose reductase				Eur J Med Chem 45: 1663-6 (2010) Article DOI: 10.1016/j.ejmech.2009.12.007 BindingDB Entry DOI: 10.7270/Q2N58MJW
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50237839 ((R)-3-(4,5-dihydroxy-2-nitrophenyl)-2-(3-(3,4-dihy...) Show SMILES OC(=O)[C@@H](Cc1cc(O)c(O)cc1[N+]([O-])=O)OC(=O)\C=C\c1ccc(O)c(O)c1 Show InChI InChI=1S/C18H15NO10/c20-12-3-1-9(5-13(12)21)2-4-17(24)29-16(18(25)26)7-10-6-14(22)15(23)8-11(10)19(27)28/h1-6,8,16,20-23H,7H2,(H,25,26)/b4-2+/t16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.84E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Hellenic Research Foundation Curated by ChEMBL					Assay Description Inhibition of aldose reductase				Eur J Med Chem 45: 1663-6 (2010) Article DOI: 10.1016/j.ejmech.2009.12.007 BindingDB Entry DOI: 10.7270/Q2N58MJW
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Homo sapiens (Human))	BDBM50133496 ((2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydr...) Show SMILES OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1 |r| Show InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.91E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Hellenic Research Foundation Curated by ChEMBL					Assay Description Inhibition of aldose reductase				Eur J Med Chem 45: 1663-6 (2010) Article DOI: 10.1016/j.ejmech.2009.12.007 BindingDB Entry DOI: 10.7270/Q2N58MJW
					More data for this Ligand-Target Pair