Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2D6' and Ligand = 'BDBM50143955'   

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))	BDBM50143955 (2-{4-[2-Hydroxy-3-(4-methoxy-phenoxy)-propyl]-pipe...) Show SMILES COc1ccc(CNC(=O)C(N2CCN(CC(O)COc3ccc(OC)cc3)CC2)c2ccc(cc2)C(F)(F)F)cc1 Show InChI InChI=1S/C31H36F3N3O5/c1-40-26-9-3-22(4-10-26)19-35-30(39)29(23-5-7-24(8-6-23)31(32,33)34)37-17-15-36(16-18-37)20-25(38)21-42-28-13-11-27(41-2)12-14-28/h3-14,25,29,38H,15-21H2,1-2H3,(H,35,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.00E+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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