BDBM50387865 CHEMBL2059127

SMILES: O[C@H](CN(CCN1CCOCC1)C(=O)c1ccc2nc(oc2c1)N1CCCC1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1

InChI Key: InChIKey=RCDVRXHRLWGUQK-URLMMPGGSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50387865   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387865 (CHEMBL2059127) Show SMILES O[C@H](CN(CCN1CCOCC1)C(=O)c1ccc2nc(oc2c1)N1CCCC1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C33H40N6O6S/c40-29(28(18-24-6-2-1-3-7-24)36-33(42)44-22-26-20-34-23-46-26)21-39(13-12-37-14-16-43-17-15-37)31(41)25-8-9-27-30(19-25)45-32(35-27)38-10-4-5-11-38/h1-3,6-9,19-20,23,28-29,40H,4-5,10-18,21-22H2,(H,36,42)/t28-,29+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair