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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM10703'   
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10703
PNG
(3-{[(7-{[(2Z)-2-(3,5-dichlorobenzylidene)-3-oxo-2,...)
Show SMILES CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3C(=O)C(Oc3c2)=Cc2cc(Cl)cc(Cl)c2)c1 |w:31.33|
Show InChI InChI=1S/C32H34Cl2N2O5/c1-35-32(38)40-27-10-8-9-22(17-27)21-36(2)13-6-4-3-5-7-14-39-26-11-12-28-29(20-26)41-30(31(28)37)18-23-15-24(33)19-25(34)16-23/h8-12,15-20H,3-7,13-14,21H2,1-2H3,(H,35,38)
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 44.6n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE


Eur J Med Chem 45: 1167-72 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.038
BindingDB Entry DOI: 10.7270/Q25H7GFM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10703
PNG
(3-{[(7-{[(2Z)-2-(3,5-dichlorobenzylidene)-3-oxo-2,...)
Show SMILES CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3C(=O)C(Oc3c2)=Cc2cc(Cl)cc(Cl)c2)c1 |w:31.33|
Show InChI InChI=1S/C32H34Cl2N2O5/c1-35-32(38)40-27-10-8-9-22(17-27)21-36(2)13-6-4-3-5-7-14-39-26-11-12-28-29(20-26)41-30(31(28)37)18-23-15-24(33)19-25(34)16-23/h8-12,15-20H,3-7,13-14,21H2,1-2H3,(H,35,38)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 44.6n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 48: 4444-56 (2005)


Article DOI: 10.1021/jm049515h
BindingDB Entry DOI: 10.7270/Q2R78CF8
More data for this
Ligand-Target Pair