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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cocaine esterase' and Ligand = 'BDBM50130918'   
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))		BDBM50130918
PNG
(CHEMBL3632943)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])(C=CC4=C([C@H](C)C[C@H](OC(C)=O)[C@H](O)C(C)(C)O)C(=O)C[C@]34C)[C@@]1(C)CCC(=O)C2(C)C |r,c:8,10|
Show InChI InChI=1S/C32H48O6/c1-18(16-22(38-19(2)33)27(36)29(5,6)37)26-20-10-11-24-30(7)14-13-25(35)28(3,4)23(30)12-15-31(24,8)32(20,9)17-21(26)34/h10-11,18,22-24,27,36-37H,12-17H2,1-9H3/t18-,22+,23+,24+,27+,30+,31+,32+/m1/s1
NCI pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.34E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair