Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aldo-keto reductase family 1 member B1 [K65Q]' and Ligand = 'BDBM50010331'   

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 [K65Q] (Bos taurus (Cattle))	BDBM50010331 (CHEMBL3251375) Show SMILES [H][C@@]12C=CN(C=C1C(=O)NC(O)C2CC)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r,c:2,5| Show InChI InChI=1S/C25H36N7O18P3/c1-2-10-11-3-4-31(5-12(11)23(37)30-22(10)36)24-17(34)16(33)13(47-24)6-45-52(41,42)49-19-14(7-46-53(43,44)50-51(38,39)40)48-25(18(19)35)32-9-29-15-20(26)27-8-28-21(15)32/h3-5,8-11,13-14,16-19,22,24-25,33-36H,2,6-7H2,1H3,(H,30,37)(H,41,42)(H,43,44)(H2,26,27,28)(H2,38,39,40)/t10?,11-,13+,14+,16+,17+,18+,19+,22?,24+,25+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of beef brain NADP-dependent aldehyde reductase using p-nitrobenzaldehyde by competitive inhibition assay				J Med Chem 22: 1011-4 (1979) BindingDB Entry DOI: 10.7270/Q21C1ZD2
					More data for this Ligand-Target Pair