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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50003999'   
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))
BDBM50003999
PNG
(3-(2-(1-benzylpiperidin-4-yl)ethyl)-7-chloroquinaz...)
Show SMILES Clc1ccc2c(c1)[nH]c(=O)n(CCC1CCN(Cc3ccccc3)CC1)c2=O
Show InChI InChI=1S/C22H24ClN3O2/c23-18-6-7-19-20(14-18)24-22(28)26(21(19)27)13-10-16-8-11-25(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15H2,(H,24,28)
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MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.5n/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))
BDBM50003999
PNG
(3-(2-(1-benzylpiperidin-4-yl)ethyl)-7-chloroquinaz...)
Show SMILES Clc1ccc2c(c1)[nH]c(=O)n(CCC1CCN(Cc3ccccc3)CC1)c2=O
Show InChI InChI=1S/C22H24ClN3O2/c23-18-6-7-19-20(14-18)24-22(28)26(21(19)27)13-10-16-8-11-25(12-9-16)15-17-4-2-1-3-5-17/h1-7,14,16H,8-13,15H2,(H,24,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.5n/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