Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50224182'   

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))	BDBM50224182 ((R)-1-(4-(2-((S)-1-amino-2-methylpropyl)-4-methylp...) Show SMILES CC(C)[C@H](N)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@H](C)Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H34ClN3O/c1-17(2)24(27)22-15-18(3)5-10-23(22)28-11-13-29(14-12-28)25(30)19(4)16-20-6-8-21(26)9-7-20/h5-10,15,17,19,24H,11-14,16,27H2,1-4H3/t19-,24+/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	8.30E+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
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