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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50004011'   
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))
BDBM50004011
PNG
(2-(2-(1-benzylpiperidin-4-yl)ethyl)-5-methoxyisoin...)
Show SMILES COc1ccc2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)C(=O)c2c1
Show InChI InChI=1S/C23H26N2O3/c1-28-19-7-8-20-21(15-19)23(27)25(22(20)26)14-11-17-9-12-24(13-10-17)16-18-5-3-2-4-6-18/h2-8,15,17H,9-14,16H2,1H3
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MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8n/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


(Mus musculus (mouse))
BDBM50004011
PNG
(2-(2-(1-benzylpiperidin-4-yl)ethyl)-5-methoxyisoin...)
Show SMILES COc1ccc2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)C(=O)c2c1
Show InChI InChI=1S/C23H26N2O3/c1-28-19-7-8-20-21(15-19)23(27)25(22(20)26)14-11-17-9-12-24(13-10-17)16-18-5-3-2-4-6-18/h2-8,15,17H,9-14,16H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.


J Med Chem 35: 4542-8 (1993)


Article DOI: 10.1021/jm00102a005
BindingDB Entry DOI: 10.7270/Q25M64P8
More data for this
Ligand-Target Pair