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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50004008'   
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))
BDBM50004008
PNG
(3-(2-(1-benzylpiperidin-4-yl)ethyl)-2,3-dihydroqui...)
Show SMILES O=C1N(CCC2CCN(Cc3ccccc3)CC2)CNc2ccccc12
Show InChI InChI=1S/C22H27N3O/c26-22-20-8-4-5-9-21(20)23-17-25(22)15-12-18-10-13-24(14-11-18)16-19-6-2-1-3-7-19/h1-9,18,23H,10-17H2
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 800n/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))
BDBM50004008
PNG
(3-(2-(1-benzylpiperidin-4-yl)ethyl)-2,3-dihydroqui...)
Show SMILES O=C1N(CCC2CCN(Cc3ccccc3)CC2)CNc2ccccc12
Show InChI InChI=1S/C22H27N3O/c26-22-20-8-4-5-9-21(20)23-17-25(22)15-12-18-10-13-24(14-11-18)16-19-6-2-1-3-7-19/h1-9,18,23H,10-17H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 800n/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