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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50011780'   
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


(Electrophorus electricus (Electric eel))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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1.27E+5n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Compound was tested for the competitive inhibition of phosphorylation of Eel acetylcholinesterase (AChE)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/a 1.85E+5n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of eel acetylcholinesterase (AChE) activity by 50%


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/a 3.40E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/a 3.46E+5n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (AChE) in bovine erythrocyte(RBC)


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/a 3.66E+5n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
In vitro concentration of compound required for reversibly inhibiting 50% of human anticholinesterase activity


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/a 3.66E+5n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Reversible inhibition of acetylcholinesterase(AChE) by 50 % in human erythrocytes


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/a 3.66E+5n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/a 4.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro reversible inhibition of eel acetylcholinesterase.


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/a 4.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro reversible inhibition of eel acetylcholinesterase.


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/a 8.78E+5n/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by modified Ellman's method


Bioorg Med Chem 19: 754-62 (2011)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/a 8.78E+5n/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


Bioorg Med Chem Lett 21: 150-4 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/a 1.19E+6n/an/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Inhibition of hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman m...


Bioorg Med Chem 22: 2684-91 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/a 1.21E+6n/an/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Inhibition of hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectrophotometry based Ellma...


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/an/a 2.10E+5n/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to AChE in rat brain homogenate


J Med Chem 54: 3319-30 (2011)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/an/a 3.47E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Reactivation of O-ethylsarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DT...


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/an/a 2.57E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured ...


Bioorg Med Chem 22: 2684-91 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/an/a 2.15E+5n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Reactivation of methylphosphonothioate VX-inhibited recombinant human AChE measured up to 10 mins by Ellman's method


Eur J Med Chem 78: 455-67 (2014)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/an/a 2.57E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectro...


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/an/a 3.14E+4n/an/an/an/an/a



Defence Research& Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectropho...


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/an/a 1.78E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye bas...


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/an/a 2.88E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Reactivation of sarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye ...


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/an/a 3.14E+4n/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up ...


Bioorg Med Chem 22: 2684-91 (2014)

More data for this
Ligand-Target Pair