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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cocaine esterase' and Ligand = 'BDBM50131270'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Cocaine esterase


(Homo sapiens (Human))		BDBM50131270
PNG
(2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]prop...)
Show SMILES CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
NCI pathway
KEGG

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PC cid
PC sid
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Similars
Article
PubMed
 2.30E+3n/an/an/an/an/an/an/an/a



Kanazawa University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CES2 assessed as compound hydrolysis

Drug Metab Dispos 40: 1080-4 (2012)


Article DOI: 10.1124/dmd.112.044537
BindingDB Entry DOI: 10.7270/Q2B56MGF
More data for this
Ligand-Target Pair