BDBM50330014 ((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(1-methylcyclopropyl)morpholin-3-yl)methyl 4-(hydroxymethyl)piperidine-1-carboxylate::CHEMBL1271763

SMILES: CC1(CC1)[C@@H]1COC[C@H](COC(=O)N2CCC(CO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1

InChI Key: InChIKey=YNBKEKSKMRNJDI-QUCCMNQESA-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 = 50330014   

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))	BDBM50330014 (((3R,5R)-4-(4-chlorophenylsulfonyl)-5-(1-methylcyc...) Show SMILES CC1(CC1)[C@@H]1COC[C@H](COC(=O)N2CCC(CO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C22H31ClN2O6S/c1-22(8-9-22)20-15-30-13-18(14-31-21(27)24-10-6-16(12-26)7-11-24)25(20)32(28,29)19-4-2-17(23)3-5-19/h2-5,16,18,20,26H,6-15H2,1H3/t18-,20+/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	5.5	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
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