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Compile Data Set for Download or QSAR

Found 138 hits of kd data for polymerid = 1043,1045,1064,236,3619,3621,4933   
Target
(Institution)
LigandTarget
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


(Mus musculus (mouse))
BDBM50149201
PNG
(3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1
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n/an/an/a 0.000410n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant towards Acetylcholinesterase in mouse


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50262988
PNG
(CHEMBL1200541 | N-(2-chlorobenzyl)-2-(2-(2-((2-chl...)
Show SMILES CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
Show InChI InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2
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n/an/an/a 0.0460n/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE by equilibrium binding assay


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


(Mus musculus (mouse))
BDBM50262988
PNG
(CHEMBL1200541 | N-(2-chlorobenzyl)-2-(2-(2-((2-chl...)
Show SMILES CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
Show InChI InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2
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n/an/an/a 0.0540n/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


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


(Mus musculus (mouse))
BDBM50292570
PNG
(CHEMBL538358 | decidium)
Show SMILES C[N+](C)(C)CCCCCCCCCCn1c(cc(=[NH2+])c2ccc3ccc(N)cc3c12)-c1ccccc1
Show InChI InChI=1S/C32H43N4/c1-36(2,3)22-14-9-7-5-4-6-8-13-21-35-31(26-15-11-10-12-16-26)24-30(34)28-20-18-25-17-19-27(33)23-29(25)32(28)35/h10-12,15-20,23-24,34H,4-9,13-14,21-22,33H2,1-3H3/q+1/p+1
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n/an/an/a 0.0790n/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50292570
PNG
(CHEMBL538358 | decidium)
Show SMILES C[N+](C)(C)CCCCCCCCCCn1c(cc(=[NH2+])c2ccc3ccc(N)cc3c12)-c1ccccc1
Show InChI InChI=1S/C32H43N4/c1-36(2,3)22-14-9-7-5-4-6-8-13-21-35-31(26-15-11-10-12-16-26)24-30(34)28-20-18-25-17-19-27(33)23-29(25)32(28)35/h10-12,15-20,23-24,34H,4-9,13-14,21-22,33H2,1-3H3/q+1/p+1
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n/an/an/a 0.160n/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE by equilibrium binding assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50292572
PNG
(3,3-dimethylbutan-2-yl methylphosphonofluoridate |...)
Show SMILES CC(OP(C)(F)=O)C(C)(C)C
Show InChI InChI=1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3
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n/an/an/a 6.10n/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to electric eel AChE


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


(Homo sapiens (human))
BDBM50022772
PNG
(CHEMBL1025 | Diisopropoxyphosphoryl fluoride | Dii...)
Show SMILES CC(C)OP(F)(=O)OC(C)C
Show InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
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n/an/an/a 13n/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to human AChE


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


(Mus musculus (mouse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/an/a 18n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant towards Acetylcholinesterase in mouse


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


(Homo sapiens (human))
BDBM50044549
PNG
(CHEMBL3314093)
Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC
Show InChI InChI=1/C40H48N6O2/c1-47-37-26-30-21-24-45(40(29-14-6-5-7-15-29)34(30)27-38(37)48-2)23-13-4-3-8-16-31-28-42-44-46(31)25-22-41-39-32-17-9-11-19-35(32)43-36-20-12-10-18-33(36)39/h5-7,9,11,14-15,17,19,26-28,40H,3-4,8,10,12-13,16,18,20-25H2,1-2H3,(H,41,43)/t40-/s2
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n/an/an/a 33n/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Binding affinity to acetylcholine esterase (unknown origin)


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


(Homo sapiens (human))
BDBM50044548
PNG
(CHEMBL3314092)
Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@@H](c3ccccc3)c2cc1OC
Show InChI InChI=1/C40H48N6O2/c1-47-37-26-30-21-24-45(40(29-14-6-5-7-15-29)34(30)27-38(37)48-2)23-13-4-3-8-16-31-28-42-44-46(31)25-22-41-39-32-17-9-11-19-35(32)43-36-20-12-10-18-33(36)39/h5-7,9,11,14-15,17,19,26-28,40H,3-4,8,10,12-13,16,18,20-25H2,1-2H3,(H,41,43)/t40-/s2
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n/an/an/a 36n/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Binding affinity to acetylcholine esterase (unknown origin)


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


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50022772
PNG
(CHEMBL1025 | Diisopropoxyphosphoryl fluoride | Dii...)
Show SMILES CC(C)OP(F)(=O)OC(C)C
Show InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
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n/an/an/a 70n/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


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


(Homo sapiens (human))
BDBM50149201
PNG
(3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1
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n/an/an/a 77n/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Binding affinity to acetylcholine esterase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM31904
PNG
(CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...)
Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12
Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
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n/an/an/a 1.10E+3n/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Dissociation constant towards Acetylcholinesterase in mouse


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005563
PNG
(CHEMBL3234587 | CHEMBL434456)
Show SMILES O\N=C\c1nc(CCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C24H28N4O2/c29-23-14-13-17(27-22(23)16-26-30)8-2-1-7-15-25-24-18-9-3-5-11-20(18)28-21-12-6-4-10-19(21)24/h3,5,9,11,13-14,16,29-30H,1-2,4,6-8,10,12,15H2,(H,25,28)/b26-16+
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n/an/an/a 1.10E+3n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


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


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


(Electrophorus electricus (Electric eel))
BDBM50448131
PNG
(CHEMBL3122167)
Show SMILES CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCCNc3c2c1
Show InChI InChI=1S/C21H20ClN3O/c1-2-23-21(26)14-7-10-18-17(12-14)20-16(4-3-11-24-20)19(25-18)13-5-8-15(22)9-6-13/h5-10,12,24H,2-4,11H2,1H3,(H,23,26)
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n/an/an/a 1.76E+3n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Displacement of propidium from electric eel AChE peripheral anionic site assessed as decrease in fluorescence intensity by spectrofluorometric analys...


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


(Electrophorus electricus (Electric eel))
BDBM50448130
PNG
(CHEMBL3122168)
Show SMILES CCNCc1ccc2nc(c3CCCNc3c2c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClN3/c1-2-23-13-14-5-10-19-18(12-14)21-17(4-3-11-24-21)20(25-19)15-6-8-16(22)9-7-15/h5-10,12,23-24H,2-4,11,13H2,1H3
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n/an/an/a 2.18E+3n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Displacement of propidium from electric eel AChE peripheral anionic site assessed as decrease in fluorescence intensity by spectrofluorometric analys...


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


(Electrophorus electricus (Electric eel))
BDBM50448132
PNG
(CHEMBL3122150)
Show SMILES CCNCc1ccc2nc(-c3ccc(Cl)cc3)c3CCCN(Cc4ccccc4)c3c2c1
Show InChI InChI=1S/C28H28ClN3/c1-2-30-18-21-10-15-26-25(17-21)28-24(27(31-26)22-11-13-23(29)14-12-22)9-6-16-32(28)19-20-7-4-3-5-8-20/h3-5,7-8,10-15,17,30H,2,6,9,16,18-19H2,1H3
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n/an/an/a 3.20E+3n/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Displacement of propidium from electric eel AChE peripheral anionic site assessed as decrease in fluorescence intensity by spectrofluorometric analys...


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


(Homo sapiens (human))
BDBM50005566
PNG
(CHEMBL139018 | CHEMBL3234588)
Show SMILES O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+
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n/an/an/a 3.60E+3n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


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


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


(Homo sapiens (human))
BDBM91726
PNG
(Carbacylamidophosphate, 2b)
Show SMILES Brc1ccc(cc1)C(=O)NP(=O)(N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C15H21BrN3O4P/c16-14-3-1-13(2-4-14)15(20)17-24(21,18-5-9-22-10-6-18)19-7-11-23-12-8-19/h1-4H,5-12H2,(H,17,20,21)
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n/an/a 6.20E+5 3.82E+3n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.


Citation and Details
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)


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


(Homo sapiens (human))
BDBM50005566
PNG
(CHEMBL139018 | CHEMBL3234588)
Show SMILES O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+
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n/an/an/a 7.10E+3n/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


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


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


(Homo sapiens (human))
BDBM50005571
PNG
(CHEMBL139138 | CHEMBL2181429)
Show SMILES CS([O-])(=O)=O.CS([O-])(=O)=O.NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N\O)cc1
Show InChI InChI=1S/C15H15N5O4.2CH4O3S/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23;2*1-5(2,3)4/h1-9H,10-11H2,(H2-,16,21,22,23);2*1H3,(H,2,3,4)
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n/an/an/a 7.80E+3n/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


Citation and Details
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 ...


Citation and Details
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)


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


(Mus musculus (mouse))
BDBM50443029
PNG
(CHEMBL3087809)
Show SMILES CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H21F3N2O2S/c1-3-19(4-2)10-9-18-22(20,21)11-12-5-7-13(8-6-12)14(15,16)17/h5-8,18H,3-4,9-11H2,1-2H3
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n/an/an/a 9.20E+3n/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE by isothermal titration calorimetry


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


(Mus musculus (mouse))
BDBM50443030
PNG
(CHEMBL3087808)
Show SMILES CCN(CC)CCNS(=O)(=O)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C13H21ClN2O2S/c1-3-16(4-2)10-9-15-19(17,18)11-12-5-7-13(14)8-6-12/h5-8,15H,3-4,9-11H2,1-2H3
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n/an/an/a 1.11E+4n/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50035854
PNG
(CHEMBL3360487)
Show SMILES COc1cc2CCN(CCCCCCn3ccnc3\C=N\O)C(c3ccccc3)c2cc1OC
Show InChI InChI=1/C27H34N4O3/c1-33-24-18-22-12-16-31(15-9-4-3-8-14-30-17-13-28-26(30)20-29-32)27(21-10-6-5-7-11-21)23(22)19-25(24)34-2/h5-7,10-11,13,17-20,27,32H,3-4,8-9,12,14-16H2,1-2H3/b29-20+
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n/an/an/a 1.40E+4n/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Reactivation of tabun-inhibited human acetylcholinesterase assessed as dissociation constant


Citation and Details
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 1.44E+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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50443028
PNG
(CHEMBL3087815)
Show SMILES CCN(CC)CCNS(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C13H19F3N2O2S/c1-3-18(4-2)9-8-17-21(19,20)12-7-5-6-11(10-12)13(14,15)16/h5-7,10,17H,3-4,8-9H2,1-2H3
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n/an/an/a 1.48E+4n/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005558
PNG
(CHEMBL138554 | CHEMBL3233028)
Show SMILES CN(CCNc1c2CCCCc2nc2ccccc12)Cc1ccnc(\C(N)=N\O)c1O
Show InChI InChI=1S/C23H28N6O2/c1-29(14-15-10-11-25-21(22(15)30)23(24)28-31)13-12-26-20-16-6-2-4-8-18(16)27-19-9-5-3-7-17(19)20/h2,4,6,8,10-11,30-31H,3,5,7,9,12-14H2,1H3,(H2,24,28)(H,26,27)
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n/an/an/a 1.50E+4n/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


Citation and Details
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)

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 ...


Citation and Details
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)

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 ...


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...


Bioorg Med Chem 23: 4899-910 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50399977
PNG
(CHEMBL2181432)
Show SMILES COc1cc2CCN(CCCCCc3ccc(O)c(CN=O)n3)C(c3ccccc3)c2cc1OC
Show InChI InChI=1S/C28H33N3O4/c1-34-26-17-21-14-16-31(28(20-9-5-3-6-10-20)23(21)18-27(26)35-2)15-8-4-7-11-22-12-13-25(32)24(30-22)19-29-33/h3,5-6,9-10,12-13,17-18,28,32H,4,7-8,11,14-16,19H2,1-2H3
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n/an/an/a 1.80E+4n/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Reactivation of tabun-inhibited human acetylcholinesterase assessed as dissociation constant


Citation and Details
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 ...


Citation and Details
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 ...


Citation and Details
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)

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 ...


Citation and Details
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 ...


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


(Homo sapiens (human))
BDBM50399977
PNG
(CHEMBL2181432)
Show SMILES COc1cc2CCN(CCCCCc3ccc(O)c(CN=O)n3)C(c3ccccc3)c2cc1OC
Show InChI InChI=1S/C28H33N3O4/c1-34-26-17-21-14-16-31(28(20-9-5-3-6-10-20)23(21)18-27(26)35-2)15-8-4-7-11-22-12-13-25(32)24(30-22)19-29-33/h3,5-6,9-10,12-13,17-18,28,32H,4,7-8,11,14-16,19H2,1-2H3
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n/an/an/a 2.20E+4n/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant


Citation and Details
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 ...


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM50020522
PNG
(1-(((4-carbamoylpyridinium-1-yl)methoxy)methyl)-2-...)
Show SMILES NC(=O)c1cc[n+](COC[n+]2ccccc2CN=O)cc1
Show InChI InChI=1S/C14H15N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-8H,9-11H2,(H-,15,19)/q+1/p+1
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n/an/an/a 2.40E+4n/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to AChE in rat brain homogenate


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


(Homo sapiens (human))
BDBM50035853
PNG
(CHEMBL3360486)
Show SMILES COc1cc2CCN(CCCCCn3ccnc3\C=N\O)C(c3ccccc3)c2cc1OC
Show InChI InChI=1/C26H32N4O3/c1-32-23-17-21-11-15-30(14-8-4-7-13-29-16-12-27-25(29)19-28-31)26(20-9-5-3-6-10-20)22(21)18-24(23)33-2/h3,5-6,9-10,12,16-19,26,31H,4,7-8,11,13-15H2,1-2H3/b28-19+
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n/an/an/a 2.40E+4n/an/an/an/an/a



Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant


Citation and Details
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 ...


Citation and Details
More data for this
Ligand-Target Pair
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