BDBM50330020 1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cyclopropylmethyl)morpholin-3-yl)cyclopropyl 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate::CHEMBL1271991

SMILES: CCNC(=O)N1C2CCC1CN(C2)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1

InChI Key: InChIKey=WQUXILRTVPBVCS-HNYUPJOQSA-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 = 50330020   

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))	BDBM50330020 (1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cycloprop...) Show SMILES CCNC(=O)N1C2CCC1CN(C2)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1 |r,THB:13:11:5:7.8| Show InChI InChI=1S/C27H37ClN4O6S/c1-2-29-25(33)31-20-7-8-21(31)15-30(14-20)26(34)38-27(11-12-27)24-17-37-16-22(13-18-3-4-18)32(24)39(35,36)23-9-5-19(28)6-10-23/h5-6,9-10,18,20-22,24H,2-4,7-8,11-17H2,1H3,(H,29,33)/t20?,21?,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	>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
					More data for this Ligand-Target Pair