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Target
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EC50
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ΔH°
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Compile Data Set for Download or QSAR
Found
3
hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50238212'
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Acetylcholinesterase
(Homo sapiens (Human))
BDBM50238212
(CHEMBL4077952)
Show SMILES
COC(=O)c1c[n+](C)c2cccc(OC(=O)N(C)C)c2c1
Show InChI
InChI=1S/C15H17N2O4/c1-16(2)15(19)21-13-7-5-6-12-11(13)8-10(9-17(12)3)14(18)20-4/h5-9H,1-4H3/q+1
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
20
n/a
n/a
n/a
n/a
n/a
n/a
VFP Therapies
Curated by
ChEMBL
Assay Description
Inhibition of AChE (unknown origin)
J Med Chem
60:
5909
-
5926
(2017)
Article DOI:
10.1021/acs.jmedchem.7b00702
BindingDB Entry DOI:
10.7270/Q22V2JC5
More data for this
Ligand-Target Pair
Acetylcholinesterase
(Homo sapiens (Human))
BDBM50238212
(CHEMBL4077952)
Show SMILES
COC(=O)c1c[n+](C)c2cccc(OC(=O)N(C)C)c2c1
Show InChI
InChI=1S/C15H17N2O4/c1-16(2)15(19)21-13-7-5-6-12-11(13)8-10(9-17(12)3)14(18)20-4/h5-9H,1-4H3/q+1
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
20
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2022.114606
BindingDB Entry DOI:
10.7270/Q2FJ2MW1
More data for this
Ligand-Target Pair
Acetylcholinesterase
(Homo sapiens (Human))
BDBM50238212
(CHEMBL4077952)
Show SMILES
COC(=O)c1c[n+](C)c2cccc(OC(=O)N(C)C)c2c1
Show InChI
InChI=1S/C15H17N2O4/c1-16(2)15(19)21-13-7-5-6-12-11(13)8-10(9-17(12)3)14(18)20-4/h5-9H,1-4H3/q+1
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
20
n/a
n/a
n/a
n/a
n/a
n/a
CNRS
Curated by
ChEMBL
Assay Description
Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured eve...
Eur J Med Chem
155:
171
-
182
(2018)
Article DOI:
10.1016/j.ejmech.2018.05.057
BindingDB Entry DOI:
10.7270/Q2Q52S5C
More data for this
Ligand-Target Pair
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