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 = 'BDBM50010442'   

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))	BDBM50010442 (5,5'-Diisopropyl-1,6,7,1',6',7'-hexamethoxy-3,3'-d...) Show SMILES COc1c(OC)c(C(C)C)c2cc(C)c(c(OC)c2c1C=O)-c1c(C)cc2c(C(C)C)c(OC)c(OC)c(C=O)c2c1OC |(1.43,-5.97,;2.77,-5.2,;4.1,-5.97,;4.1,-7.53,;2.77,-8.31,;1.41,-7.55,;5.43,-8.28,;5.43,-9.83,;4.1,-10.62,;6.77,-10.62,;6.77,-7.53,;8.07,-8.28,;9.38,-7.53,;9.38,-8.65,;9.38,-5.97,;8.07,-5.2,;8.07,-3.66,;9.41,-2.88,;6.77,-5.97,;5.43,-5.2,;5.43,-3.66,;6.77,-2.9,;12.07,-5.97,;12.07,-7.53,;12.09,-8.65,;13.38,-8.28,;14.71,-7.53,;16.02,-8.28,;16.02,-9.83,;17.38,-10.62,;14.71,-10.62,;17.38,-7.53,;18.71,-8.31,;20.05,-7.56,;17.38,-5.97,;18.71,-5.2,;20.05,-5.97,;16.02,-5.2,;16.02,-3.66,;17.38,-2.9,;14.71,-5.97,;13.38,-5.2,;13.38,-3.66,;12.05,-2.9,)| Show InChI InChI=1S/C36H42O8/c1-17(2)25-21-13-19(5)27(33(41-9)29(21)23(15-37)31(39-7)35(25)43-11)28-20(6)14-22-26(18(3)4)36(44-12)32(40-8)24(16-38)30(22)34(28)42-10/h13-18H,1-12H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.60E+4	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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