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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50004010'   
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))
BDBM50004010
PNG
(2-((1-benzylpiperidin-4-yl)methyl)-5-nitroisoindol...)
Show SMILES [O-][N+](=O)c1ccc2C(=O)N(CC3CCN(Cc4ccccc4)CC3)C(=O)c2c1
Show InChI InChI=1S/C21H21N3O4/c25-20-18-7-6-17(24(27)28)12-19(18)21(26)23(20)14-16-8-10-22(11-9-16)13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2
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n/an/a 3.00E+3n/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
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004010
PNG
(2-((1-benzylpiperidin-4-yl)methyl)-5-nitroisoindol...)
Show SMILES [O-][N+](=O)c1ccc2C(=O)N(CC3CCN(Cc4ccccc4)CC3)C(=O)c2c1
Show InChI InChI=1S/C21H21N3O4/c25-20-18-7-6-17(24(27)28)12-19(18)21(26)23(20)14-16-8-10-22(11-9-16)13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2
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n/an/a 3.00E+3n/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))
BDBM50004010
PNG
(2-((1-benzylpiperidin-4-yl)methyl)-5-nitroisoindol...)
Show SMILES [O-][N+](=O)c1ccc2C(=O)N(CC3CCN(Cc4ccccc4)CC3)C(=O)c2c1
Show InChI InChI=1S/C21H21N3O4/c25-20-18-7-6-17(24(27)28)12-19(18)21(26)23(20)14-16-8-10-22(11-9-16)13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2
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n/an/a 3.00E+3n/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


(Rattus norvegicus (rat))
BDBM50004010
PNG
(2-((1-benzylpiperidin-4-yl)methyl)-5-nitroisoindol...)
Show SMILES [O-][N+](=O)c1ccc2C(=O)N(CC3CCN(Cc4ccccc4)CC3)C(=O)c2c1
Show InChI InChI=1S/C21H21N3O4/c25-20-18-7-6-17(24(27)28)12-19(18)21(26)23(20)14-16-8-10-22(11-9-16)13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibition concentration against rat acetylcholinesterase


J Med Chem 37: 3141-53 (1994)


Article DOI: 10.1021/jm00045a020
BindingDB Entry DOI: 10.7270/Q2JS9PHX
More data for this
Ligand-Target Pair