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PubMed code 25190468

Compile data set for download or QSAR
Found 15 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))
BDBM50025011
PNG
(CHEMBL3335076)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](C\C=C/C[n+]2ccc(\C=N\O)cc2)cc1
Show InChI InChI=1S/C16H16N4O2.2BrH/c17-16(21)15-5-11-20(12-6-15)8-2-1-7-19-9-3-14(4-10-19)13-18-22;;/h1-6,9-13H,7-8H2,(H-,17,21);2*1H/b2-1-;;
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PubMed
n/an/an/a 2.21E+5n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50024963
PNG
(C-434 | TMB-4 | TRIMEDOXIME BROMIDE | Trimedoxime ...)
Show SMILES [Br-].[Br-].O\N=C\c1cc[n+](CCC[n+]2ccc(\C=N\O)cc2)cc1
Show InChI InChI=1S/C15H16N4O2.2BrH/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21;;/h2-5,8-13H,1,6-7H2;2*1H
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n/an/an/a 5.30E+3n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50024964
PNG
(CHEMBL491725)
Show SMILES [Br-].[Br-].O\N=C/c1cc[n+](Cc2ccccc2C[n+]2ccc(\C=N/O)cc2)cc1
Show InChI InChI=1S/C20H18N4O2.2BrH/c25-21-13-17-5-9-23(10-6-17)15-19-3-1-2-4-20(19)16-24-11-7-18(8-12-24)14-22-26;;/h1-14H,15-16H2;2*1H
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n/an/an/a 1.12E+5n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50024965
PNG
(CHEMBL523630)
Show SMILES [Br-].[Br-].O\N=C\c1cc[n+](Cc2cccc(C[n+]3ccc(\C=N\O)cc3)c2)cc1
Show InChI InChI=1S/C20H18N4O2.2BrH/c25-21-13-17-4-8-23(9-5-17)15-19-2-1-3-20(12-19)16-24-10-6-18(7-11-24)14-22-26;;/h1-14H,15-16H2;2*1H
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n/an/an/a 1.51E+5n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50024958
PNG
(2-Oxo-Propionaldehyde Oxime | MONOISONITROSOACETON...)
Show SMILES CC(=O)\C=N\O
Show InChI InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3/b4-2+
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n/an/an/a 1.28E+5n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50024967
PNG
(CHEMBL490727)
Show SMILES [Br-].[Br-].O\N=C\c1cc[n+](Cc2ccc(C[n+]3ccc(\C=N\O)cc3)cc2)cc1
Show InChI InChI=1S/C20H18N4O2.2BrH/c25-21-13-17-5-9-23(10-6-17)15-19-1-2-20(4-3-19)16-24-11-7-18(8-12-24)14-22-26;;/h1-14H,15-16H2;2*1H
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PubMed
n/an/an/a 1.07E+5n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50025010
PNG
(CHEMBL116379)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCCC[n+]2ccc(\C=N\O)cc2)cc1
Show InChI InChI=1S/C16H18N4O2.2BrH/c17-16(21)15-5-11-20(12-6-15)8-2-1-7-19-9-3-14(4-10-19)13-18-22;;/h3-6,9-13H,1-2,7-8H2,(H-,17,21);2*1H
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n/an/an/a 3.87E+4n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50025014
PNG
(CHEMBL1824737)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccc(\C=N\O)cc2)cc1
Show InChI InChI=1S/C20H18N4O2.2BrH/c21-20(25)17-7-11-24(12-8-17)15-19-4-2-1-3-18(19)14-23-9-5-16(6-10-23)13-22-26;;/h1-13H,14-15H2,(H-,21,25);2*1H
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n/an/an/a 1.74E+5n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50333782
PNG
(4-(aminocarbonyl)-1-(3-{4-[(E)-(hydroxyimino)methy...)
Show SMILES NC(=O)c1cc[n+](CCC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C15H17N4O2/c16-15(20)14-4-10-19(11-5-14)7-1-6-18-8-2-13(3-9-18)12-17-21/h2-5,8-11H,1,6-7,12H2,(H-,16,20)/q+1/p+1
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n/an/an/a 4.00E+4n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50025012
PNG
(CHEMBL1824725)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccc(\C=N\O)cc3)cc2)cc1
Show InChI InChI=1S/C20H18N4O2.2BrH/c21-20(25)19-7-11-24(12-8-19)15-18-3-1-17(2-4-18)14-23-9-5-16(6-10-23)13-22-26;;/h1-13H,14-15H2,(H-,21,25);2*1H
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n/an/an/a 1.73E+5n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50024960
PNG
(CHEMBL3335073)
Show SMILES [Br-].C[n+]1ccccc1\C=N\O
Show InChI InChI=1S/C7H8N2O.BrH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H
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n/an/an/a 8.81E+3n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50025013
PNG
(CHEMBL1824731)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccc(\C=N\O)cc3)c2)cc1
Show InChI InChI=1S/C20H18N4O2.2BrH/c21-20(25)19-6-10-24(11-7-19)15-18-3-1-2-17(12-18)14-23-8-4-16(5-9-23)13-22-26;;/h1-13H,14-15H2,(H-,21,25);2*1H
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n/an/an/a 1.51E+5n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50024961
PNG
(CHEMBL3335074)
Show SMILES [Br-].C[n+]1cccc(\C=N\O)c1
Show InChI InChI=1S/C7H8N2O.BrH/c1-9-4-2-3-7(6-9)5-8-10;/h2-6H,1H3;1H/b8-5+;
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n/an/an/a 1.75E+5n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50024962
PNG
(CHEMBL3335075)
Show SMILES [Br-].C[n+]1ccc(\C=N\O)cc1
Show InChI InChI=1S/C7H8N2O.BrH/c1-9-4-2-7(3-5-9)6-8-10;/h2-6H,1H3;1H
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n/an/an/a 9.62E+4n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50024959
PNG
(2,3-Butanedione Monoxime | CHEBI:4480 | CHEMBL1255...)
Show SMILES CC(=O)C(\C)=N\O
Show InChI InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+
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n/an/an/a 3.93E+5n/an/an/an/an/a



Pt. Ravishankar Shukla University

Curated by ChEMBL


Assay Description
Binding affinity to paraoxon-inhibited AChE (unknown origin)


Bioorg Med Chem Lett 24: 4743-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RR20TJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%