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SMILES: CCN(C[C@H](C)NC(=O)OCc1cncs1)C[C@@H](C)NC(=O)OCc1nccs1

InChI Key: InChIKey=QURAXYQDHTYNMN-UONOGXRCSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50310772   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50310772
PNG
(CHEMBL1080417 | N-[(S)-2-(thiazol-5-ylmethoxycarbo...)
Show SMILES CCN(C[C@H](C)NC(=O)OCc1cncs1)C[C@@H](C)NC(=O)OCc1nccs1 |r|
Show InChI InChI=1S/C18H27N5O4S2/c1-4-23(8-13(2)21-17(24)26-10-15-7-19-12-29-15)9-14(3)22-18(25)27-11-16-20-5-6-28-16/h5-7,12-14H,4,8-11H2,1-3H3,(H,21,24)(H,22,25)/t13-,14+/m0/s1
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Article
PubMed
n/an/a 1.79E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline

Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair