BDBM50258538 (S)-ethyl 2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(cyclobutylamino)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoate::CHEMBL443928

SMILES: CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)NC1CCC1

InChI Key: InChIKey=YNSVZSPFLAGJJY-MHZHKKNFSA-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 = 50258538   

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))	BDBM50258538 ((S)-ethyl 2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(...) Show SMILES CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)NC1CCC1 |r| Show InChI InChI=1S/C33H34Cl2N6O6S/c1-2-47-33(44)28(14-20-9-11-23(12-10-20)39-32(43)30-26(34)17-37-18-27(30)35)40-31(42)29-15-24(38-22-6-4-7-22)19-41(29)48(45,46)25-8-3-5-21(13-25)16-36/h3,5,8-13,17-18,22,24,28-29,38H,2,4,6-7,14-15,19H2,1H3,(H,39,43)(H,40,42)/t24-,28+,29+/m1/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	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				J Med Chem 52: 3449-52 (2009) Article DOI: 10.1021/jm900257b BindingDB Entry DOI: 10.7270/Q2TT4QT9
					More data for this Ligand-Target Pair