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PubMed code 24721830

Compile data set for download or QSAR
Found 33 hits of Enzyme Inhibition Constant Data   
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))
BDBM50333779
PNG
(1,3-Bis(4-(Hydroxyimino-methyl)-pyridinium)-2-oxap...)
Show SMILES O=NCc1cc[n+](COC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2
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n/an/a 8.70E+5n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013125
PNG
(CHEMBL3261989)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCCCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C21H26N6O4.2BrH/c28-20(14-22-30)24-18-8-6-12-26(16-18)10-4-2-1-3-5-11-27-13-7-9-19(17-27)25-21(29)15-23-31;;/h6-9,12-17H,1-5,10-11H2,(H2-2,24,25,28,29,30,31);2*1H
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n/an/a 9.30E+5n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013132
PNG
(CHEMBL3261986)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C18H20N6O4.2BrH/c25-17(11-19-27)21-15-5-3-9-23(13-15)7-1-2-8-24-10-4-6-16(14-24)22-18(26)12-20-28;;/h3-6,9-14H,1-2,7-8H2,(H2-2,21,22,25,26,27,28);2*1H
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n/an/a 1.06E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013130
PNG
(CHEMBL3261985)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C17H18N6O4.2BrH/c24-16(10-18-26)20-14-4-1-6-22(12-14)8-3-9-23-7-2-5-15(13-23)21-17(25)11-19-27;;/h1-2,4-7,10-13H,3,8-9H2,(H2-2,20,21,24,25,26,27);2*1H
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n/an/a 1.07E+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
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)


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


(Homo sapiens (human))
BDBM50013122
PNG
(CHEMBL3261988)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C20H24N6O4.2BrH/c27-19(13-21-29)23-17-7-5-11-25(15-17)9-3-1-2-4-10-26-12-6-8-18(16-26)24-20(28)14-22-30;;/h5-8,11-16H,1-4,9-10H2,(H2-2,23,24,27,28,29,30);2*1H
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n/an/a 1.43E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013127
PNG
(CHEMBL3261991)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)\C=N\O)c3)c2)c1
Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-6-2-8-27(15-19)13-17-4-1-5-18(10-17)14-28-9-3-7-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H
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n/an/a 1.67E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013126
PNG
(CHEMBL3261990)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)\C=N\O)c2)c1
Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-7-3-9-27(15-19)13-17-5-1-2-6-18(17)14-28-10-4-8-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H
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n/an/a 1.70E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013133
PNG
(CHEMBL3261987)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C19H22N6O4.2BrH/c26-18(12-20-28)22-16-6-4-10-24(14-16)8-2-1-3-9-25-11-5-7-17(15-25)23-19(27)13-21-29;;/h4-7,10-15H,1-3,8-9H2,(H2-2,22,23,26,27,28,29);2*1H
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n/an/a 1.79E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013120
PNG
(CHEMBL3261992)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)\C=N\O)c3)cc2)c1
Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-3-1-9-27(15-19)13-17-5-7-18(8-6-17)14-28-10-2-4-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H
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n/an/a 2.10E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013129
PNG
(CHEMBL3261984)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](CC[n+]2cccc(NC(=O)\C=N\O)c2)c1
Show InChI InChI=1S/C16H16N6O4.2BrH/c23-15(9-17-25)19-13-3-1-5-21(11-13)7-8-22-6-2-4-14(12-22)20-16(24)10-18-26;;/h1-6,9-12H,7-8H2,(H2-2,19,20,23,24,25,26);2*1H
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n/an/a 2.53E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50333779
PNG
(1,3-Bis(4-(Hydroxyimino-methyl)-pyridinium)-2-oxap...)
Show SMILES O=NCc1cc[n+](COC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2
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n/an/an/a 2.19E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013130
PNG
(CHEMBL3261985)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C17H18N6O4.2BrH/c24-16(10-18-26)20-14-4-1-6-22(12-14)8-3-9-23-7-2-5-15(13-23)21-17(25)11-19-27;;/h1-2,4-7,10-13H,3,8-9H2,(H2-2,20,21,24,25,26,27);2*1H
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n/an/an/a 5.80E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013132
PNG
(CHEMBL3261986)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C18H20N6O4.2BrH/c25-17(11-19-27)21-15-5-3-9-23(13-15)7-1-2-8-24-10-4-6-16(14-24)22-18(26)12-20-28;;/h3-6,9-14H,1-2,7-8H2,(H2-2,21,22,25,26,27,28);2*1H
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n/an/an/a 5.23E+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
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)


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


(Homo sapiens (human))
BDBM50013127
PNG
(CHEMBL3261991)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)\C=N\O)c3)c2)c1
Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-6-2-8-27(15-19)13-17-4-1-5-18(10-17)14-28-9-3-7-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H
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n/an/an/a 4.84E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013122
PNG
(CHEMBL3261988)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C20H24N6O4.2BrH/c27-19(13-21-29)23-17-7-5-11-25(15-17)9-3-1-2-4-10-26-12-6-8-18(16-26)24-20(28)14-22-30;;/h5-8,11-16H,1-4,9-10H2,(H2-2,23,24,27,28,29,30);2*1H
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n/an/an/a 1.69E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013127
PNG
(CHEMBL3261991)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)\C=N\O)c3)c2)c1
Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-6-2-8-27(15-19)13-17-4-1-5-18(10-17)14-28-9-3-7-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H
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n/an/an/a 5.49E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013126
PNG
(CHEMBL3261990)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)\C=N\O)c2)c1
Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-7-3-9-27(15-19)13-17-5-1-2-6-18(17)14-28-10-4-8-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H
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n/an/an/a 2.08E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013129
PNG
(CHEMBL3261984)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](CC[n+]2cccc(NC(=O)\C=N\O)c2)c1
Show InChI InChI=1S/C16H16N6O4.2BrH/c23-15(9-17-25)19-13-3-1-5-21(11-13)7-8-22-6-2-4-14(12-22)20-16(24)10-18-26;;/h1-6,9-12H,7-8H2,(H2-2,19,20,23,24,25,26);2*1H
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n/an/an/a 4.87E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013126
PNG
(CHEMBL3261990)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)\C=N\O)c2)c1
Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-7-3-9-27(15-19)13-17-5-1-2-6-18(17)14-28-10-4-8-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H
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n/an/an/a 2.26E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013129
PNG
(CHEMBL3261984)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](CC[n+]2cccc(NC(=O)\C=N\O)c2)c1
Show InChI InChI=1S/C16H16N6O4.2BrH/c23-15(9-17-25)19-13-3-1-5-21(11-13)7-8-22-6-2-4-14(12-22)20-16(24)10-18-26;;/h1-6,9-12H,7-8H2,(H2-2,19,20,23,24,25,26);2*1H
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n/an/an/a 4.29E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013133
PNG
(CHEMBL3261987)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C19H22N6O4.2BrH/c26-18(12-20-28)22-16-6-4-10-24(14-16)8-2-1-3-9-25-11-5-7-17(15-25)23-19(27)13-21-29;;/h4-7,10-15H,1-3,8-9H2,(H2-2,22,23,26,27,28,29);2*1H
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n/an/an/a 3.02E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013120
PNG
(CHEMBL3261992)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)\C=N\O)c3)cc2)c1
Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-3-1-9-27(15-19)13-17-5-7-18(8-6-17)14-28-10-2-4-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H
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n/an/an/a 1.75E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013125
PNG
(CHEMBL3261989)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCCCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C21H26N6O4.2BrH/c28-20(14-22-30)24-18-8-6-12-26(16-18)10-4-2-1-3-5-11-27-13-7-9-19(17-27)25-21(29)15-23-31;;/h6-9,12-17H,1-5,10-11H2,(H2-2,24,25,28,29,30,31);2*1H
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n/an/an/a 6.58E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013122
PNG
(CHEMBL3261988)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C20H24N6O4.2BrH/c27-19(13-21-29)23-17-7-5-11-25(15-17)9-3-1-2-4-10-26-12-6-8-18(16-26)24-20(28)14-22-30;;/h5-8,11-16H,1-4,9-10H2,(H2-2,23,24,27,28,29,30);2*1H
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n/an/an/a 2.44E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013125
PNG
(CHEMBL3261989)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCCCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C21H26N6O4.2BrH/c28-20(14-22-30)24-18-8-6-12-26(16-18)10-4-2-1-3-5-11-27-13-7-9-19(17-27)25-21(29)15-23-31;;/h6-9,12-17H,1-5,10-11H2,(H2-2,24,25,28,29,30,31);2*1H
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n/an/an/a 8.43E+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
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)


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


(Homo sapiens (human))
BDBM50333779
PNG
(1,3-Bis(4-(Hydroxyimino-methyl)-pyridinium)-2-oxap...)
Show SMILES O=NCc1cc[n+](COC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2
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n/an/an/a 2.15E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013132
PNG
(CHEMBL3261986)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C18H20N6O4.2BrH/c25-17(11-19-27)21-15-5-3-9-23(13-15)7-1-2-8-24-10-4-6-16(14-24)22-18(26)12-20-28;;/h3-6,9-14H,1-2,7-8H2,(H2-2,21,22,25,26,27,28);2*1H
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n/an/an/a 8.61E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013130
PNG
(CHEMBL3261985)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C17H18N6O4.2BrH/c24-16(10-18-26)20-14-4-1-6-22(12-14)8-3-9-23-7-2-5-15(13-23)21-17(25)11-19-27;;/h1-2,4-7,10-13H,3,8-9H2,(H2-2,20,21,24,25,26,27);2*1H
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n/an/an/a 8.89E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013120
PNG
(CHEMBL3261992)
Show SMILES [Br-].[Br-].O\N=C\C(=O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)\C=N\O)c3)cc2)c1
Show InChI InChI=1S/C22H20N6O4.2BrH/c29-21(11-23-31)25-19-3-1-9-27(15-19)13-17-5-7-18(8-6-17)14-28-10-2-4-20(16-28)26-22(30)12-24-32;;/h1-12,15-16H,13-14H2,(H2-2,25,26,29,30,31,32);2*1H
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n/an/an/a 8.55E+3n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50013133
PNG
(CHEMBL3261987)
Show SMILES [Br-].[Br-].O\N=C/C(=O)Nc1ccc[n+](CCCCC[n+]2cccc(NC(=O)\C=N/O)c2)c1
Show InChI InChI=1S/C19H22N6O4.2BrH/c26-18(12-20-28)22-16-6-4-10-24(14-16)8-2-1-3-9-25-11-5-7-17(15-25)23-19(27)13-21-29;;/h4-7,10-15H,1-3,8-9H2,(H2-2,22,23,26,27,28,29);2*1H
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n/an/an/a 1.97E+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
* indicates data uncertainty>20%