Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2D6' and Ligand = 'BDBM50336385'   

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))	BDBM50336385 (CHEMBL1668240 | trans-4-((S)-2-(2-(4-chlorophenyl)...) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1 |r,wU:12.20,6.9,wD:3.2,(-9.7,-28.54,;-8.37,-29.32,;-8.39,-30.86,;-7.03,-28.57,;-5.7,-29.35,;-4.35,-28.59,;-4.35,-27.05,;-5.67,-26.27,;-7.01,-27.03,;-3.01,-26.29,;-1.68,-27.07,;-1.69,-28.61,;-.34,-26.31,;.99,-27.09,;.96,-28.63,;2.29,-29.41,;3.63,-28.66,;3.64,-27.12,;2.31,-26.33,;-.33,-24.77,;.57,-23.51,;-.35,-22.26,;-1.82,-22.75,;-3.15,-21.99,;-4.48,-22.76,;-5.82,-21.99,;-4.48,-24.3,;-5.82,-25.07,;-3.15,-25.07,;-1.81,-24.3,;2.11,-23.5,;2.89,-24.83,;4.42,-24.82,;5.19,-23.48,;6.73,-23.47,;4.4,-22.15,;2.87,-22.16,)| Show InChI InChI=1S/C28H30ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-7,10-11,14-16,18,20,25H,1-5,8-9,12-13H2,(H,32,35)(H,36,37)/t18-,20-,25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
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