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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50003996'   
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


(Mus musculus (mouse))
BDBM50003996
PNG
(CHEMBL126354 | N-(2-(1-benzylpiperidin-4-yl)ethyl)...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C27H29N3O3/c31-27(24-11-13-26(14-12-24)30(32)33)29(25-9-5-2-6-10-25)20-17-22-15-18-28(19-16-22)21-23-7-3-1-4-8-23/h1-14,22H,15-21H2
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n/an/a 5.40n/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)


BindingDB Entry DOI: 10.7270/Q25M64P8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50003996
PNG
(CHEMBL126354 | N-(2-(1-benzylpiperidin-4-yl)ethyl)...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C27H29N3O3/c31-27(24-11-13-26(14-12-24)30(32)33)29(25-9-5-2-6-10-25)20-17-22-15-18-28(19-16-22)21-23-7-3-1-4-8-23/h1-14,22H,15-21H2
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n/an/a 5.40n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition against Acetylcholinesterase (AChE)


J Med Chem 39: 380-7 (1996)


Article DOI: 10.1021/jm950704x
BindingDB Entry DOI: 10.7270/Q25D8T1Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50003996
PNG
(CHEMBL126354 | N-(2-(1-benzylpiperidin-4-yl)ethyl)...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C27H29N3O3/c31-27(24-11-13-26(14-12-24)30(32)33)29(25-9-5-2-6-10-25)20-17-22-15-18-28(19-16-22)21-23-7-3-1-4-8-23/h1-14,22H,15-21H2
PDB
MMDB

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PC sid
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n/an/a 5.40n/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