Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50108101'   

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))	BDBM50108101 (CHEMBL3601399) Show SMILES COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(nc1)N(C)C[C@H]1CC[C@@H](CC1)N(C)C |r,wU:36.43,wD:9.9,33.36,(-4.01,-2.77,;-4.01,-1.54,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;3.73,-1.38,;2.66,.77,;1.33,1.54,;1.33,3.08,;2.66,3.85,;2.66,5.39,;1.33,6.16,;1.32,7.39,;-.01,5.39,;-0,3.85,;,.77,;-1.33,1.54,;-2.68,.77,;-4.01,1.54,;-4.01,3.08,;-5.08,3.7,;-2.94,3.7,;4,1.54,;4,3.08,;5.33,3.85,;6.67,3.07,;6.66,1.53,;5.33,.77,;8,3.84,;8.01,5.07,;9.34,3.07,;10.67,3.83,;12.01,3.06,;13.34,3.83,;13.34,5.37,;12.01,6.14,;10.68,5.37,;14.68,6.14,;14.68,7.37,;15.74,5.52,)| Show InChI InChI=1S/C34H43ClN4O3/c1-22(2)42-31-19-29-25(17-30(31)41-6)18-33(40)39(34(29)24-9-11-26(35)12-10-24)28-15-16-32(36-20-28)38(5)21-23-7-13-27(14-8-23)37(3)4/h9-12,15-17,19-20,22-23,27,34H,7-8,13-14,18,21H2,1-6H3/t23-,27-,34-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Time dependent inhibition of CYP3A4 in human liver microsomes				J Med Chem 58: 6348-58 (2015) Article DOI: 10.1021/acs.jmedchem.5b00810 BindingDB Entry DOI: 10.7270/Q2HQ41QV
					More data for this Ligand-Target Pair