Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50330024'   

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))	BDBM50330024 ((2S,5R)-1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(c...) Show SMILES CC[C@H]1CN([C@H](C)CN1C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1)C(C)=O |r| Show InChI InChI=1S/C27H38ClN3O6S/c1-4-22-15-29(19(3)32)18(2)14-30(22)26(33)37-27(11-12-27)25-17-36-16-23(13-20-5-6-20)31(25)38(34,35)24-9-7-21(28)8-10-24/h7-10,18,20,22-23,25H,4-6,11-17H2,1-3H3/t18-,22+,23-,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Lab. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 after 30 mins				Bioorg Med Chem Lett 20: 6606-9 (2010) Article DOI: 10.1016/j.bmcl.2010.09.028 BindingDB Entry DOI: 10.7270/Q2RF5V79
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