Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50224183'   

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))	BDBM50224183 (1-{2-[(1S)-(methylaminopropionyl)amino-2-methylpro...) Show SMILES CNCCC(=O)N[C@@H](C(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@H](C)Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C29H41ClN4O2/c1-20(2)28(32-27(35)12-13-31-5)25-18-21(3)6-11-26(25)33-14-16-34(17-15-33)29(36)22(4)19-23-7-9-24(30)10-8-23/h6-11,18,20,22,28,31H,12-17,19H2,1-5H3,(H,32,35)/t22-,28+/m1/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	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4				J Med Chem 50: 5249-52 (2007) Article DOI: 10.1021/jm070806a BindingDB Entry DOI: 10.7270/Q29C6X6B
					More data for this Ligand-Target Pair