Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50254892'   

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 3A4 (Homo sapiens (Human))	BDBM50254892 (2-(3-Chloro-phenyl)-N-[4'-((3R,5S)-3,5-dimethyl-pi...) Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2ccccc2CN(C)C(=O)Cc2cccc(Cl)c2)C[C@@H](C)N1 |r| Show InChI InChI=1S/C29H34ClN3O/c1-21-17-33(18-22(2)31-21)19-23-11-13-25(14-12-23)28-10-5-4-8-26(28)20-32(3)29(34)16-24-7-6-9-27(30)15-24/h4-15,21-22,31H,16-20H2,1-3H3/t21-,22+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using diethoxyfluorescein substrate				Bioorg Med Chem Lett 18: 6429-36 (2008) Article DOI: 10.1016/j.bmcl.2008.10.072 BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50254892 (2-(3-Chloro-phenyl)-N-[4'-((3R,5S)-3,5-dimethyl-pi...) Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2ccccc2CN(C)C(=O)Cc2cccc(Cl)c2)C[C@@H](C)N1 |r| Show InChI InChI=1S/C29H34ClN3O/c1-21-17-33(18-22(2)31-21)19-23-11-13-25(14-12-23)28-10-5-4-8-26(28)20-32(3)29(34)16-24-7-6-9-27(30)15-24/h4-15,21-22,31H,16-20H2,1-3H3/t21-,22+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using phenylpiperazinylmethylbenzylresofurin substrate				Bioorg Med Chem Lett 18: 6429-36 (2008) Article DOI: 10.1016/j.bmcl.2008.10.072 BindingDB Entry DOI: 10.7270/Q2HQ3ZR3
					More data for this Ligand-Target Pair