Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2D6' and Ligand = 'BDBM50143972'   

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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50143972 (2-{4-[3-(2,6-Dimethyl-phenoxy)-2-hydroxy-propyl]-p...) Show SMILES COc1ccc(CNC(=O)C(N2CCN(CC(O)COc3c(C)cccc3C)CC2)c2ccc(OC)cc2)cc1 Show InChI InChI=1S/C32H41N3O5/c1-23-6-5-7-24(2)31(23)40-22-27(36)21-34-16-18-35(19-17-34)30(26-10-14-29(39-4)15-11-26)32(37)33-20-25-8-12-28(38-3)13-9-25/h5-15,27,30,36H,16-22H2,1-4H3,(H,33,37)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ArQule Inc Curated by ChEMBL					Assay Description Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico				Bioorg Med Chem Lett 14: 2025-30 (2004) Article DOI: 10.1016/j.bmcl.2004.02.078 BindingDB Entry DOI: 10.7270/Q22J6B8R
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