Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Aldo-keto reductase family 1 member B1' and Ligand = 'BDBM50010437'   

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))	BDBM50010437 (2,2-Dimethyl-propionic acid 8,8'-dicyano-1'-(2,2-d...) Show SMILES CC(C)c1c(O)c(O)c(C#N)c2c(OC(=O)C(C)(C)C)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)C(C)(C)C |(11.54,-10.43,;12.87,-9.66,;14.22,-10.43,;12.87,-8.1,;14.22,-7.35,;15.53,-8.14,;14.22,-5.8,;15.53,-5.03,;12.87,-5.03,;12.87,-3.48,;12.84,-1.94,;11.54,-5.8,;10.23,-5.03,;10.23,-3.48,;11.57,-2.71,;10.23,-1.94,;11.58,-1.17,;12.91,-.41,;10.25,-.4,;11.18,.32,;8.89,-5.8,;8.89,-7.35,;8.92,-8.46,;10.23,-8.1,;11.54,-7.35,;6.23,-5.8,;6.23,-7.35,;6.23,-8.46,;4.89,-8.1,;3.61,-7.35,;2.28,-8.1,;2.28,-9.66,;.94,-10.43,;3.61,-10.43,;.94,-7.35,;-.39,-8.14,;.94,-5.8,;-.39,-5.03,;2.28,-5.03,;2.28,-3.48,;2.25,-1.94,;3.61,-5.8,;4.89,-5.03,;4.89,-3.48,;6.22,-2.7,;7.56,-3.46,;6.2,-1.15,;4.87,-.4,;5.8,.34,;7.54,-.37,)| Show InChI InChI=1S/C40H44N2O8/c1-17(2)25-21-13-19(5)27(35(49-37(47)39(7,8)9)29(21)23(15-41)31(43)33(25)45)28-20(6)14-22-26(18(3)4)34(46)32(44)24(16-42)30(22)36(28)50-38(48)40(10,11)12/h13-14,17-18,43-46H,1-12H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against Aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
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