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BDBM50011780 2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium chloride::CHEMBL748::PRALIDOXIME::PRALIDOXIME CHLORIDE::Pralidoxine chloride

SMILES: C[n+]1ccccc1CN=O

InChI Key: InChIKey=MHOAUIZFSQGCNM-UHFFFAOYSA-N

Data: 1 KI  14 IC50  13 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 50011780   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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)


J Med Chem 32: 493-503 (1989)


Article DOI: 10.1021/jm00122a034
BindingDB Entry DOI: 10.7270/Q2JD4XCB
More data for this
Ligand-Target Pair
Cholinesterases


(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 2.81E+4n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of VX inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addi...


J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Cholinesterases


(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>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro reversible inhibition of eel acetylcholinesterase.


J Med Chem 29: 2174-83 (1986)


Article DOI: 10.1021/jm00161a008
BindingDB Entry DOI: 10.7270/Q2VQ31QK
More data for this
Ligand-Target Pair
Cholinesterases


(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



University of Strasburg

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)


Article DOI: 10.1016/j.ejmech.2014.03.044
BindingDB Entry DOI: 10.7270/Q2RJ4M0X
More data for this
Ligand-Target Pair
Cholinesterases


(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)


Article DOI: 10.1016/j.bmc.2014.03.023
BindingDB Entry DOI: 10.7270/Q2BC413S
More data for this
Ligand-Target Pair
Cholinesterases


(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)


Article DOI: 10.1016/j.bmc.2014.03.023
BindingDB Entry DOI: 10.7270/Q2BC413S
More data for this
Ligand-Target Pair
Cholinesterases


(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)


Article DOI: 10.1016/j.bmc.2014.03.023
BindingDB Entry DOI: 10.7270/Q2BC413S
More data for this
Ligand-Target Pair
Cholinesterases


(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...


Bioorg Med Chem 23: 4899-910 (2015)


Article DOI: 10.1016/j.bmc.2015.05.027
BindingDB Entry DOI: 10.7270/Q2GQ70J1
More data for this
Ligand-Target Pair
Cholinesterases


(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...


Bioorg Med Chem 23: 4899-910 (2015)


Article DOI: 10.1016/j.bmc.2015.05.027
BindingDB Entry DOI: 10.7270/Q2GQ70J1
More data for this
Ligand-Target Pair
Cholinesterases


(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 ...


Bioorg Med Chem 23: 4899-910 (2015)


Article DOI: 10.1016/j.bmc.2015.05.027
BindingDB Entry DOI: 10.7270/Q2GQ70J1
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Mus musculus-MOUSE)
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 1.70E+5n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity towards muscarinic receptor in mouse brain membrane


J Med Chem 32: 493-503 (1989)


Article DOI: 10.1021/jm00122a034
BindingDB Entry DOI: 10.7270/Q2JD4XCB
More data for this
Ligand-Target Pair
Cholinesterases


(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...


Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Cholinesterases


(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...


Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
More data for this
Ligand-Target Pair
Cholinesterases


(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...


Bioorg Med Chem 24: 4171-4176 (2016)


Article DOI: 10.1016/j.bmc.2016.07.005
BindingDB Entry DOI: 10.7270/Q25D8TSK
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)


Article DOI: 10.1021/jm200054r
BindingDB Entry DOI: 10.7270/Q25D8S9W
More data for this
Ligand-Target Pair
Cholinesterases


(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


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Choline Acetyltransferase


(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/a 1.85E+5n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


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


J Med Chem 32: 493-503 (1989)


Article DOI: 10.1021/jm00122a034
BindingDB Entry DOI: 10.7270/Q2JD4XCB
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%


J Med Chem 32: 493-503 (1989)


Article DOI: 10.1021/jm00122a034
BindingDB Entry DOI: 10.7270/Q2JD4XCB
More data for this
Ligand-Target Pair
Cholinesterases


(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).


J Med Chem 32: 493-503 (1989)


Article DOI: 10.1021/jm00122a034
BindingDB Entry DOI: 10.7270/Q2JD4XCB
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)


J Med Chem 32: 493-503 (1989)


Article DOI: 10.1021/jm00122a034
BindingDB Entry DOI: 10.7270/Q2JD4XCB
More data for this
Ligand-Target Pair
Cholinesterases


(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


J Med Chem 34: 1363-8 (1991)


Article DOI: 10.1021/jm00108a019
BindingDB Entry DOI: 10.7270/Q2V40VSD
More data for this
Ligand-Target Pair
Cholinesterases


(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)


Article DOI: 10.1016/j.bmc.2010.12.021
BindingDB Entry DOI: 10.7270/Q2P2703H
More data for this
Ligand-Target Pair
Cholinesterases


(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)


Article DOI: 10.1016/j.bmcl.2010.11.051
BindingDB Entry DOI: 10.7270/Q2542PK6
More data for this
Ligand-Target Pair
Cholinesterases


(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 2.76E+4n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate a...


J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Cholinesterases


(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 3.16E+6n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of cyclosarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substr...


J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Cholinesterases


(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 7.06E+5n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of tabun inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate a...


J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Cholinesterases


(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


J Med Chem 32: 504-16 (1989)


Article DOI: 10.1021/jm00122a035
BindingDB Entry DOI: 10.7270/Q2W9586P
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.


J Med Chem 29: 2174-83 (1986)


Article DOI: 10.1021/jm00161a008
BindingDB Entry DOI: 10.7270/Q2VQ31QK
More data for this
Ligand-Target Pair