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PubMed code 26043948

Compile data set for download or QSAR
Found 44 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))
BDBM50108602
PNG
(CHEMBL3597942)
Show SMILES Cc1ccc(cc1)-c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C18H16N4O2S.ClH/c1-13-2-4-15(5-3-13)16-12-25-18(20-16)21-17(23)11-22-8-6-14(7-9-22)10-19-24;/h2-10,12H,11H2,1H3,(H,20,21,23);1H
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PubMed
n/an/a 9.70E+5n/an/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry


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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108604
PNG
(CHEMBL3597941)
Show SMILES O\N=C\c1cc[n+](CC(=O)Nc2nc(cs2)-c2ccccc2)cc1
Show InChI InChI=1S/C17H14N4O2S.ClH/c22-16(11-21-8-6-13(7-9-21)10-18-23)20-17-19-15(12-24-17)14-4-2-1-3-5-14;/h1-10,12H,11H2,(H,19,20,22);1H
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n/an/a 9.90E+5n/an/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry


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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108601
PNG
(CHEMBL3597944)
Show SMILES COc1ccc(cc1)-c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C18H16N4O3S.HI/c1-25-15-4-2-14(3-5-15)16-12-26-18(20-16)21-17(23)11-22-8-6-13(7-9-22)10-19-24;/h2-10,12H,11H2,1H3,(H,20,21,23);1H
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n/an/a 1.66E+6n/an/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry


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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108600
PNG
(CHEMBL3597946)
Show SMILES CCOC(=O)Cc1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C15H16N4O4S.ClH/c1-2-23-14(21)7-12-10-24-15(17-12)18-13(20)9-19-5-3-11(4-6-19)8-16-22;/h3-6,8,10H,2,7,9H2,1H3,(H,17,18,20);1H
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n/an/a 2.27E+6n/an/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry


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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108607
PNG
(CHEMBL3597939)
Show SMILES O\N=C\c1cc[n+](CC(=O)Nc2nccs2)cc1
Show InChI InChI=1S/C11H10N4O2S.ClH/c16-10(14-11-12-3-6-18-11)8-15-4-1-9(2-5-15)7-13-17;/h1-7H,8H2,(H,12,14,16);1H
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n/an/a 2.36E+6n/an/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry


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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108574
PNG
(CHEMBL3597948)
Show SMILES CCOC(=O)c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-10(4-6-18)7-15-21;/h3-7,9H,2,8H2,1H3,(H,16,17,19);1H
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n/an/a 2.49E+6n/an/an/an/an/an/a



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry


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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108574
PNG
(CHEMBL3597948)
Show SMILES CCOC(=O)c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-10(4-6-18)7-15-21;/h3-7,9H,2,8H2,1H3,(H,16,17,19);1H
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n/an/an/a 4.20E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108600
PNG
(CHEMBL3597946)
Show SMILES CCOC(=O)Cc1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C15H16N4O4S.ClH/c1-2-23-14(21)7-12-10-24-15(17-12)18-13(20)9-19-5-3-11(4-6-19)8-16-22;/h3-6,8,10H,2,7,9H2,1H3,(H,17,18,20);1H
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n/an/an/a 4.69E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005579
PNG
(CHEMBL139148 | OBIDOXIME | Obidoxime)
Show SMILES O\N=C\c1cc[n+](COC[n+]2ccc(\C=N\O)cc2)cc1
Show InChI InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
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n/an/an/a 2.02E+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
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005579
PNG
(CHEMBL139148 | OBIDOXIME | Obidoxime)
Show SMILES O\N=C\c1cc[n+](COC[n+]2ccc(\C=N\O)cc2)cc1
Show InChI InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
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n/an/an/a 1.44E+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
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108601
PNG
(CHEMBL3597944)
Show SMILES COc1ccc(cc1)-c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C18H16N4O3S.HI/c1-25-15-4-2-14(3-5-15)16-12-26-18(20-16)21-17(23)11-22-8-6-13(7-9-22)10-19-24;/h2-10,12H,11H2,1H3,(H,20,21,23);1H
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n/an/an/a 9.06E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108603
PNG
(CHEMBL3596215)
Show SMILES O\N=C\c1ccc[n+](CC(=O)Nc2nc(cs2)-c2ccccc2)c1
Show InChI InChI=1S/C17H14N4O2S.HI/c22-16(11-21-8-4-5-13(10-21)9-18-23)20-17-19-15(12-24-17)14-6-2-1-3-7-14;/h1-10,12H,11H2,(H-,19,20,22,23);1H/b18-9+;
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n/an/an/a 7.63E+5n/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
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 ...


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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108599
PNG
(CHEMBL3597947)
Show SMILES CCOC(=O)Cc1csc(NC(=O)C[n+]2cccc(\C=N\O)c2)n1
Show InChI InChI=1S/C15H16N4O4S.ClH/c1-2-23-14(21)6-12-10-24-15(17-12)18-13(20)9-19-5-3-4-11(8-19)7-16-22;/h3-5,7-8,10H,2,6,9H2,1H3,(H-,17,18,20,22);1H/b16-7+;
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n/an/an/a 1.09E+5n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108605
PNG
(CHEMBL3597940)
Show SMILES O\N=C\c1ccc[n+](CC(=O)Nc2nccs2)c1
Show InChI InChI=1S/C11H10N4O2S.ClH/c16-10(14-11-12-3-5-18-11)8-15-4-1-2-9(7-15)6-13-17;/h1-7H,8H2,(H-,12,14,16,17);1H/b13-6+;
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n/an/an/a 1.15E+5n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108607
PNG
(CHEMBL3597939)
Show SMILES O\N=C\c1cc[n+](CC(=O)Nc2nccs2)cc1
Show InChI InChI=1S/C11H10N4O2S.ClH/c16-10(14-11-12-3-6-18-11)8-15-4-1-9(2-5-15)7-13-17;/h1-7H,8H2,(H,12,14,16);1H
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n/an/an/a 6.30E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108609
PNG
(CHEMBL3597945)
Show SMILES COc1ccc(cc1)-c1csc(NC(=O)C[n+]2cccc(\C=N\O)c2)n1
Show InChI InChI=1S/C18H16N4O3S.HI/c1-25-15-6-4-14(5-7-15)16-12-26-18(20-16)21-17(23)11-22-8-2-3-13(10-22)9-19-24;/h2-10,12H,11H2,1H3,(H-,20,21,23,24);1H/b19-9+;
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n/an/an/a 1.14E+5n/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
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...


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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108602
PNG
(CHEMBL3597942)
Show SMILES Cc1ccc(cc1)-c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C18H16N4O2S.ClH/c1-13-2-4-15(5-3-13)16-12-25-18(20-16)21-17(23)11-22-8-6-14(7-9-22)10-19-24;/h2-10,12H,11H2,1H3,(H,20,21,23);1H
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n/an/an/a 6.75E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108605
PNG
(CHEMBL3597940)
Show SMILES O\N=C\c1ccc[n+](CC(=O)Nc2nccs2)c1
Show InChI InChI=1S/C11H10N4O2S.ClH/c16-10(14-11-12-3-5-18-11)8-15-4-1-2-9(7-15)6-13-17;/h1-7H,8H2,(H-,12,14,16,17);1H/b13-6+;
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n/an/an/a 9.83E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108599
PNG
(CHEMBL3597947)
Show SMILES CCOC(=O)Cc1csc(NC(=O)C[n+]2cccc(\C=N\O)c2)n1
Show InChI InChI=1S/C15H16N4O4S.ClH/c1-2-23-14(21)6-12-10-24-15(17-12)18-13(20)9-19-5-3-4-11(8-19)7-16-22;/h3-5,7-8,10H,2,6,9H2,1H3,(H-,17,18,20,22);1H/b16-7+;
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n/an/an/a 9.77E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108599
PNG
(CHEMBL3597947)
Show SMILES CCOC(=O)Cc1csc(NC(=O)C[n+]2cccc(\C=N\O)c2)n1
Show InChI InChI=1S/C15H16N4O4S.ClH/c1-2-23-14(21)6-12-10-24-15(17-12)18-13(20)9-19-5-3-4-11(8-19)7-16-22;/h3-5,7-8,10H,2,6,9H2,1H3,(H-,17,18,20,22);1H/b16-7+;
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n/an/an/a 1.05E+5n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108600
PNG
(CHEMBL3597946)
Show SMILES CCOC(=O)Cc1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C15H16N4O4S.ClH/c1-2-23-14(21)7-12-10-24-15(17-12)18-13(20)9-19-5-3-11(4-6-19)8-16-22;/h3-6,8,10H,2,7,9H2,1H3,(H,17,18,20);1H
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n/an/an/a 3.49E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108574
PNG
(CHEMBL3597948)
Show SMILES CCOC(=O)c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-10(4-6-18)7-15-21;/h3-7,9H,2,8H2,1H3,(H,16,17,19);1H
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n/an/an/a 1.47E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108609
PNG
(CHEMBL3597945)
Show SMILES COc1ccc(cc1)-c1csc(NC(=O)C[n+]2cccc(\C=N\O)c2)n1
Show InChI InChI=1S/C18H16N4O3S.HI/c1-25-15-6-4-14(5-7-15)16-12-26-18(20-16)21-17(23)11-22-8-2-3-13(10-22)9-19-24;/h2-10,12H,11H2,1H3,(H-,20,21,23,24);1H/b19-9+;
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n/an/an/a 6.41E+5n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108601
PNG
(CHEMBL3597944)
Show SMILES COc1ccc(cc1)-c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C18H16N4O3S.HI/c1-25-15-4-2-14(3-5-15)16-12-26-18(20-16)21-17(23)11-22-8-6-13(7-9-22)10-19-24;/h2-10,12H,11H2,1H3,(H,20,21,23);1H
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n/an/an/a 8.37E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108604
PNG
(CHEMBL3597941)
Show SMILES O\N=C\c1cc[n+](CC(=O)Nc2nc(cs2)-c2ccccc2)cc1
Show InChI InChI=1S/C17H14N4O2S.ClH/c22-16(11-21-8-6-13(7-9-21)10-18-23)20-17-19-15(12-24-17)14-4-2-1-3-5-14;/h1-10,12H,11H2,(H,19,20,22);1H
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n/an/an/a 2.14E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108602
PNG
(CHEMBL3597942)
Show SMILES Cc1ccc(cc1)-c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C18H16N4O2S.ClH/c1-13-2-4-15(5-3-13)16-12-25-18(20-16)21-17(23)11-22-8-6-14(7-9-22)10-19-24;/h2-10,12H,11H2,1H3,(H,20,21,23);1H
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n/an/an/a 5.72E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108610
PNG
(CHEMBL3597943)
Show SMILES Cc1ccc(cc1)-c1csc(NC(=O)C[n+]2cccc(\C=N\O)c2)n1
Show InChI InChI=1S/C18H16N4O2S.ClH/c1-13-4-6-15(7-5-13)16-12-25-18(20-16)21-17(23)11-22-8-2-3-14(10-22)9-19-24;/h2-10,12H,11H2,1H3,(H-,20,21,23,24);1H/b19-9+;
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n/an/an/a 1.46E+5n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108600
PNG
(CHEMBL3597946)
Show SMILES CCOC(=O)Cc1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C15H16N4O4S.ClH/c1-2-23-14(21)7-12-10-24-15(17-12)18-13(20)9-19-5-3-11(4-6-19)8-16-22;/h3-6,8,10H,2,7,9H2,1H3,(H,17,18,20);1H
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n/an/an/a 1.29E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108574
PNG
(CHEMBL3597948)
Show SMILES CCOC(=O)c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-10(4-6-18)7-15-21;/h3-7,9H,2,8H2,1H3,(H,16,17,19);1H
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n/an/an/a 1.70E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108605
PNG
(CHEMBL3597940)
Show SMILES O\N=C\c1ccc[n+](CC(=O)Nc2nccs2)c1
Show InChI InChI=1S/C11H10N4O2S.ClH/c16-10(14-11-12-3-5-18-11)8-15-4-1-2-9(7-15)6-13-17;/h1-7H,8H2,(H-,12,14,16,17);1H/b13-6+;
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n/an/an/a 8.76E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108604
PNG
(CHEMBL3597941)
Show SMILES O\N=C\c1cc[n+](CC(=O)Nc2nc(cs2)-c2ccccc2)cc1
Show InChI InChI=1S/C17H14N4O2S.ClH/c22-16(11-21-8-6-13(7-9-21)10-18-23)20-17-19-15(12-24-17)14-4-2-1-3-5-14;/h1-10,12H,11H2,(H,19,20,22);1H
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n/an/an/a 8.69E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108607
PNG
(CHEMBL3597939)
Show SMILES O\N=C\c1cc[n+](CC(=O)Nc2nccs2)cc1
Show InChI InChI=1S/C11H10N4O2S.ClH/c16-10(14-11-12-3-6-18-11)8-15-4-1-9(2-5-15)7-13-17;/h1-7H,8H2,(H,12,14,16);1H
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n/an/an/a 1.54E+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
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...


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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108607
PNG
(CHEMBL3597939)
Show SMILES O\N=C\c1cc[n+](CC(=O)Nc2nccs2)cc1
Show InChI InChI=1S/C11H10N4O2S.ClH/c16-10(14-11-12-3-6-18-11)8-15-4-1-9(2-5-15)7-13-17;/h1-7H,8H2,(H,12,14,16);1H
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n/an/an/a 2.99E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108601
PNG
(CHEMBL3597944)
Show SMILES COc1ccc(cc1)-c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C18H16N4O3S.HI/c1-25-15-4-2-14(3-5-15)16-12-26-18(20-16)21-17(23)11-22-8-6-13(7-9-22)10-19-24;/h2-10,12H,11H2,1H3,(H,20,21,23);1H
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n/an/an/a 7.36E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005579
PNG
(CHEMBL139148 | OBIDOXIME | Obidoxime)
Show SMILES O\N=C\c1cc[n+](COC[n+]2ccc(\C=N\O)cc2)cc1
Show InChI InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
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n/an/an/a 1.95E+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
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108604
PNG
(CHEMBL3597941)
Show SMILES O\N=C\c1cc[n+](CC(=O)Nc2nc(cs2)-c2ccccc2)cc1
Show InChI InChI=1S/C17H14N4O2S.ClH/c22-16(11-21-8-6-13(7-9-21)10-18-23)20-17-19-15(12-24-17)14-4-2-1-3-5-14;/h1-10,12H,11H2,(H,19,20,22);1H
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n/an/an/a 3.78E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108608
PNG
(CHEMBL3597949)
Show SMILES CCOC(=O)c1csc(NC(=O)C[n+]2cccc(\C=N\O)c2)n1
Show InChI InChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-4-10(7-18)6-15-21;/h3-7,9H,2,8H2,1H3,(H-,16,17,19,21);1H/b15-6+;
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n/an/an/a 5.84E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108603
PNG
(CHEMBL3596215)
Show SMILES O\N=C\c1ccc[n+](CC(=O)Nc2nc(cs2)-c2ccccc2)c1
Show InChI InChI=1S/C17H14N4O2S.HI/c22-16(11-21-8-4-5-13(10-21)9-18-23)20-17-19-15(12-24-17)14-6-2-1-3-7-14;/h1-10,12H,11H2,(H-,19,20,22,23);1H/b18-9+;
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n/an/an/a 3.51E+5n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108603
PNG
(CHEMBL3596215)
Show SMILES O\N=C\c1ccc[n+](CC(=O)Nc2nc(cs2)-c2ccccc2)c1
Show InChI InChI=1S/C17H14N4O2S.HI/c22-16(11-21-8-4-5-13(10-21)9-18-23)20-17-19-15(12-24-17)14-6-2-1-3-7-14;/h1-10,12H,11H2,(H-,19,20,22,23);1H/b18-9+;
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n/an/an/a 6.83E+5n/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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108602
PNG
(CHEMBL3597942)
Show SMILES Cc1ccc(cc1)-c1csc(NC(=O)C[n+]2ccc(\C=N\O)cc2)n1
Show InChI InChI=1S/C18H16N4O2S.ClH/c1-13-2-4-15(5-3-13)16-12-25-18(20-16)21-17(23)11-22-8-6-14(7-9-22)10-19-24;/h2-10,12H,11H2,1H3,(H,20,21,23);1H
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n/an/an/a 5.06E+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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50108608
PNG
(CHEMBL3597949)
Show SMILES CCOC(=O)c1csc(NC(=O)C[n+]2cccc(\C=N\O)c2)n1
Show InChI InChI=1S/C14H14N4O4S.ClH/c1-2-22-13(20)11-9-23-14(16-11)17-12(19)8-18-5-3-4-10(7-18)6-15-21;/h3-7,9H,2,8H2,1H3,(H-,16,17,19,21);1H/b15-6+;
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n/an/an/a 7.55E+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
* indicates data uncertainty>20%