Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM162147'   

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))	BDBM162147 (US9051279, 130) Show SMILES COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(nc1)N(C)C[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1 |r,wU:36.43,wD:9.9,33.36,(12,5,;10.67,5.78,;9.34,5,;8,5.78,;6.67,5,;5.33,5.78,;4,5,;2.67,5.78,;4,3.47,;5.33,2.69,;5.33,1.15,;4,.38,;4,-1.15,;5.33,-1.93,;5.33,-3.47,;6.67,-1.15,;6.67,.38,;6.67,3.47,;8,2.69,;9.34,3.47,;10.67,2.69,;10.67,1.15,;12,.38,;9.34,.38,;2.67,2.69,;2.67,1.15,;1.33,.38,;,1.15,;,2.69,;1.33,3.47,;-1.33,.38,;-1.33,-1.15,;-2.67,1.15,;-4,.38,;-5.33,1.15,;-6.67,.38,;-6.67,-1.15,;-5.33,-1.93,;-4,-1.15,;-8,-1.93,;-9.34,-1.15,;-10.67,-1.93,;-10.67,-3.47,;-12,-4.23,;-9.34,-4.23,;-9.34,-5.78,;-8,-3.47,)| Show InChI InChI=1S/C37H46ClN5O4/c1-24(2)47-33-20-31-27(18-32(33)46-5)19-35(44)43(37(31)26-8-10-28(38)11-9-26)30-14-15-34(39-21-30)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(45)23-42/h8-11,14-15,18,20-21,24-25,29,37H,6-7,12-13,16-17,19,22-23H2,1-5H3/t25-,29-,37-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	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