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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM9391'   
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))
BDBM9391
PNG
(N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-nitrobenzami...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NCCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H25N3O3/c25-21(19-6-8-20(9-7-19)24(26)27)22-13-10-17-11-14-23(15-12-17)16-18-4-2-1-3-5-18/h1-9,17H,10-16H2,(H,22,25)
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 55.0n/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


(Mus musculus (mouse))
BDBM9391
PNG
(N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-nitrobenzami...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NCCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H25N3O3/c25-21(19-6-8-20(9-7-19)24(26)27)22-13-10-17-11-14-23(15-12-17)16-18-4-2-1-3-5-18/h1-9,17H,10-16H2,(H,22,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 55n/an/an/an/a7.425



Tsukuba Research Laboratories



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The amount of a yellow substance formed after incubation was d...


J Med Chem 33: 1880-7 (1990)


Article DOI: 10.1021/jm00169a008
BindingDB Entry DOI: 10.7270/Q20Z71H2
More data for this
Ligand-Target Pair