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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50004013'   
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))
BDBM50004013
PNG
(6-(2-(1-benzylpiperidin-4-yl)ethyl)-5H-pyrrolo[3,4...)
Show SMILES O=C1N(CCC2CCN(Cc3ccccc3)CC2)C(=O)c2ncccc12
Show InChI InChI=1S/C21H23N3O2/c25-20-18-7-4-11-22-19(18)21(26)24(20)14-10-16-8-12-23(13-9-16)15-17-5-2-1-3-6-17/h1-7,11,16H,8-10,12-15H2
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MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 13n/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))
BDBM50004013
PNG
(6-(2-(1-benzylpiperidin-4-yl)ethyl)-5H-pyrrolo[3,4...)
Show SMILES O=C1N(CCC2CCN(Cc3ccccc3)CC2)C(=O)c2ncccc12
Show InChI InChI=1S/C21H23N3O2/c25-20-18-7-4-11-22-19(18)21(26)24(20)14-10-16-8-12-23(13-9-16)15-17-5-2-1-3-6-17/h1-7,11,16H,8-10,12-15H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 13n/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