Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2D6' and Ligand = 'BDBM50143953'   

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))	BDBM50143953 (CHEMBL64831 | N-(2-{4-[2-Hydroxy-3-(4-methoxy-phen...) Show SMILES COc1ccc(OCC(O)CN2CCN(CC2)C(CNC(=O)c2ccc(OC)cc2)c2ccccc2)cc1 Show InChI InChI=1S/C30H37N3O5/c1-36-26-10-8-24(9-11-26)30(35)31-20-29(23-6-4-3-5-7-23)33-18-16-32(17-19-33)21-25(34)22-38-28-14-12-27(37-2)13-15-28/h3-15,25,29,34H,16-22H2,1-2H3,(H,31,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.00E+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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