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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50240416'   
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))
BDBM50240416
PNG
(CHEMBL23838 | O,O-diethyl O-p-nitrophenyl phosphat...)
Show SMILES CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE using p-nitrophenyl acetate as substrate measured for 30 secs by spectrophotometric analysis


Bioorg Med Chem 25: 3053-3058 (2017)


Article DOI: 10.1016/j.bmc.2017.03.058
BindingDB Entry DOI: 10.7270/Q2H70J09
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50240416
PNG
(CHEMBL23838 | O,O-diethyl O-p-nitrophenyl phosphat...)
Show SMILES CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
PDB
MMDB

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KEGG

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PC sid
UniChem

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Article
PubMed
n/an/a 13n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of acetylcholine from AChE in Swiss Webster mouse brain after 5 mins


Nat Chem Biol 4: 373-8 (2008)


Article DOI: 10.1038/nchembio.86
BindingDB Entry DOI: 10.7270/Q2SX6DF4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50240416
PNG
(CHEMBL23838 | O,O-diethyl O-p-nitrophenyl phosphat...)
Show SMILES CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 1.70E+5n/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Binding affinity to Electric eel AChE using acetylthiocholine as substrate measured for 30 secs by Ellman's method


Bioorg Med Chem 25: 3053-3058 (2017)


Article DOI: 10.1016/j.bmc.2017.03.058
BindingDB Entry DOI: 10.7270/Q2H70J09
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50240416
PNG
(CHEMBL23838 | O,O-diethyl O-p-nitrophenyl phosphat...)
Show SMILES CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/an/an/a 333n/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by concentration-dependent inhibition assay


Bioorg Med Chem Lett 23: 2048-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.010
BindingDB Entry DOI: 10.7270/Q2VH5RSV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50240416
PNG
(CHEMBL23838 | O,O-diethyl O-p-nitrophenyl phosphat...)
Show SMILES CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/an/an/a 567n/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE by time-dependent inhibition assay


Bioorg Med Chem Lett 23: 2048-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.010
BindingDB Entry DOI: 10.7270/Q2VH5RSV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50240416
PNG
(CHEMBL23838 | O,O-diethyl O-p-nitrophenyl phosphat...)
Show SMILES CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/an/an/a 267n/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE by concentration-dependent inhibition assay


Bioorg Med Chem Lett 23: 2048-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.010
BindingDB Entry DOI: 10.7270/Q2VH5RSV
More data for this
Ligand-Target Pair