BDBM50330019 1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cyclopropylmethyl)morpholin-3-yl)cyclopropyl 8-acetyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate::CHEMBL1271935

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

InChI Key: InChIKey=UPTFCSZWKUUGCL-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 = 50330019   

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))	BDBM50330019 (1-((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(cycloprop...) Show SMILES CC(=O)N1C2CCC1CN(C2)C(=O)OC1(CC1)[C@H]1COC[C@@H](CC2CC2)N1S(=O)(=O)c1ccc(Cl)cc1 |r,THB:11:9:3:5.6| Show InChI InChI=1S/C26H34ClN3O6S/c1-17(31)29-20-6-7-21(29)14-28(13-20)25(32)36-26(10-11-26)24-16-35-15-22(12-18-2-3-18)30(24)37(33,34)23-8-4-19(27)5-9-23/h4-5,8-9,18,20-22,24H,2-3,6-7,10-16H2,1H3/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