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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50248636'   
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))
BDBM50248636
PNG
((E)-2-{3-[(Dimethylamino)methyl]benzylidene}-5,6-d...)
Show SMILES COc1cc2C\C(=C/c3cccc(CN(C)C)c3)C(=O)c2cc1OC
Show InChI InChI=1S/C21H23NO3/c1-22(2)13-15-7-5-6-14(8-15)9-17-10-16-11-19(24-3)20(25-4)12-18(16)21(17)23/h5-9,11-12H,10,13H2,1-4H3/b17-9+
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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
62n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to acetylcholinesterase (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-012-0227-3
BindingDB Entry DOI: 10.7270/Q24F1TN5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50248636
PNG
((E)-2-{3-[(Dimethylamino)methyl]benzylidene}-5,6-d...)
Show SMILES COc1cc2C\C(=C/c3cccc(CN(C)C)c3)C(=O)c2cc1OC
Show InChI InChI=1S/C21H23NO3/c1-22(2)13-15-7-5-6-14(8-15)9-17-10-16-11-19(24-3)20(25-4)12-18(16)21(17)23/h5-9,11-12H,10,13H2,1-4H3/b17-9+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a 2.14E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of acetylcholinesterase in Rattus norvegicus (rat) cortex by Ellman method


Citation and Details

Article DOI: 10.1007/s00044-012-0227-3
BindingDB Entry DOI: 10.7270/Q24F1TN5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50248636
PNG
((E)-2-{3-[(Dimethylamino)methyl]benzylidene}-5,6-d...)
Show SMILES COc1cc2C\C(=C/c3cccc(CN(C)C)c3)C(=O)c2cc1OC
Show InChI InChI=1S/C21H23NO3/c1-22(2)13-15-7-5-6-14(8-15)9-17-10-16-11-19(24-3)20(25-4)12-18(16)21(17)23/h5-9,11-12H,10,13H2,1-4H3/b17-9+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.14E+3n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex after 15 mins by modified Ellman method


Eur J Med Chem 44: 7-17 (2008)


Article DOI: 10.1016/j.ejmech.2008.03.003
BindingDB Entry DOI: 10.7270/Q29W0F8B
More data for this
Ligand-Target Pair