Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for entry = 50014686   

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 (Rattus norvegicus)	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Aristotle University of Thessaloniki Curated by ChEMBL					Assay Description In vitro inhibitory activity of compound against rat lens aldose reductase				J Med Chem 47: 2706-9 (2004) Article DOI: 10.1021/jm031060t BindingDB Entry DOI: 10.7270/Q2NZ8720
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 (Rattus norvegicus)	BDBM50146186 (CHEMBL329563 | [1-(3-Amino-5-fluoro-4-hydroxy-phen...) Show SMILES Nc1cc(cc(F)c1O)-n1ccc(c1)C(=O)c1ccccc1 Show InChI InChI=1S/C17H13FN2O2/c18-14-8-13(9-15(19)17(14)22)20-7-6-12(10-20)16(21)11-4-2-1-3-5-11/h1-10,22H,19H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	396	n/a	n/a	n/a	n/a	n/a	n/a
Aristotle University of Thessaloniki Curated by ChEMBL					Assay Description In vitro inhibitory activity of compound against rat lens aldose reductase				J Med Chem 47: 2706-9 (2004) Article DOI: 10.1021/jm031060t BindingDB Entry DOI: 10.7270/Q2NZ8720
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Rattus norvegicus)	BDBM50146187 ((3-Benzoyl-pyrrol-1-yl)-acetic acid | 2-(3-benzoyl...) Show SMILES OC(=O)Cn1ccc(c1)C(=O)c1ccccc1 Show InChI InChI=1S/C13H11NO3/c15-12(16)9-14-7-6-11(8-14)13(17)10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.97E+3	n/a	n/a	n/a	n/a	n/a	n/a
Aristotle University of Thessaloniki Curated by ChEMBL					Assay Description In vitro inhibitory activity of compound against rat lens aldose reductase				J Med Chem 47: 2706-9 (2004) Article DOI: 10.1021/jm031060t BindingDB Entry DOI: 10.7270/Q2NZ8720
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 (Rattus norvegicus)	BDBM50146185 (2-Amino-6-fluoro-4-pyrrol-1-yl-phenol | CHEMBL9423...) Show SMILES Nc1cc(cc(F)c1O)-n1cccc1 Show InChI InChI=1S/C10H9FN2O/c11-8-5-7(6-9(12)10(8)14)13-3-1-2-4-13/h1-6,14H,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.34E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aristotle University of Thessaloniki Curated by ChEMBL					Assay Description In vitro inhibitory activity of compound against rat lens aldose reductase				J Med Chem 47: 2706-9 (2004) Article DOI: 10.1021/jm031060t BindingDB Entry DOI: 10.7270/Q2NZ8720
					More data for this Ligand-Target Pair