BDBM50330022 (3S,5R)-1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cyclopropylmethyl)morpholin-3-yl)cyclopropyl 4-(2-hydroxyethyl)-3,5-dimethylpiperazine-1-carboxylate::CHEMBL1272046

SMILES: C[C@H]1CN(C[C@@H](C)N1CCO)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1

InChI Key: InChIKey=LKJNOKVJAZHRAT-OMXLDXBASA-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 = 50330022   

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))	BDBM50330022 ((3S,5R)-1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(c...) Show SMILES C[C@H]1CN(C[C@@H](C)N1CCO)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C26H38ClN3O6S/c1-18-14-28(15-19(2)29(18)11-12-31)25(32)36-26(9-10-26)24-17-35-16-22(13-20-3-4-20)30(24)37(33,34)23-7-5-21(27)6-8-23/h5-8,18-20,22,24,31H,3-4,9-17H2,1-2H3/t18-,19+,22-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	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
					More data for this Ligand-Target Pair