Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aldo-keto reductase family 1 member A1' and Ligand = 'BDBM50213307'   

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 A1 (Sus scrofa)	BDBM50213307 (CHEMBL396176 | [(5Z)-5-{[3-(carboxymethoxy)-4-meth...) Show SMILES COc1ccc(\C=C2/SC(=O)N(CC(O)=O)C2=O)cc1OCC(O)=O Show InChI InChI=1S/C15H13NO8S/c1-23-9-3-2-8(4-10(9)24-7-13(19)20)5-11-14(21)16(6-12(17)18)15(22)25-11/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/b11-5-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of pig ALR1 assessed as decrease in NADPH absorbance by spectrophotometry				Eur J Med Chem 45: 1140-5 (2010) Article DOI: 10.1016/j.ejmech.2009.12.019 BindingDB Entry DOI: 10.7270/Q27081KV
					More data for this Ligand-Target Pair				3D Structure (crystal)