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Compile Data Set for Download or QSAR

Found 16701 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase'   
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


(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


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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n/an/an/a 0.0310n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Torpedo californica AChE using ATCh as substrate assessed as dissociation rate constant preincubated for 90 mins followe...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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n/an/an/a 0.0320n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of Torpedo californica AChE using ATCh as substrate assessed as dissociation rate constant preincubated for 90 mins followed b...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50462578
PNG
(CHEMBL4239697)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCn1nncc1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21
Show InChI InChI=1S/C42H44N8/c43-30-18-20-33-34-21-19-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-10-1-2-11-25-50-32(28-46-48-50)22-23-45-41-35-14-6-8-16-38(35)47-39-17-9-7-15-36(39)41/h3-6,8,12-14,16,18-21,26-28,44H,1-2,7,9-11,15,17,22-25,43H2,(H,45,47)/p+1
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n/an/an/a 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50462580
PNG
(CHEMBL4239268)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21
Show InChI InChI=1S/C41H42N8/c42-29-18-20-32-33-21-19-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-10-2-5-13-31-27-45-47-49(31)24-22-44-40-34-14-6-8-16-37(34)46-38-17-9-7-15-35(38)40/h1,3-4,6,8,11-12,14,16,18-21,25-27,43H,2,5,7,9-10,13,15,17,22-24,42H2,(H,44,46)/p+1
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n/an/an/a 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
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 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50462577
PNG
(CHEMBL4243833)
Show SMILES COc1cc2CCN(CCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC
Show InChI InChI=1S/C39H46N6O2/c1-46-36-25-29-20-23-44(39(28-13-5-3-6-14-28)33(29)26-37(36)47-2)22-12-4-7-15-30-27-41-43-45(30)24-21-40-38-31-16-8-10-18-34(31)42-35-19-11-9-17-32(35)38/h3,5-6,8,10,13-14,16,18,25-27,39H,4,7,9,11-12,15,17,19-24H2,1-2H3,(H,40,42)/t39-/m1/s1
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n/an/an/a 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50462581
PNG
(CHEMBL4246013)
Show SMILES COc1cc2CCN(CCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@@H](c3ccccc3)c2cc1OC
Show InChI InChI=1S/C39H46N6O2/c1-46-36-25-29-20-23-44(39(28-13-5-3-6-14-28)33(29)26-37(36)47-2)22-12-4-7-15-30-27-41-43-45(30)24-21-40-38-31-16-8-10-18-34(31)42-35-19-11-9-17-32(35)38/h3,5-6,8,10,13-14,16,18,25-27,39H,4,7,9,11-12,15,17,19-24H2,1-2H3,(H,40,42)/t39-/m0/s1
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n/an/an/a 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50462578
PNG
(CHEMBL4239697)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCn1nncc1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21
Show InChI InChI=1S/C42H44N8/c43-30-18-20-33-34-21-19-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-10-1-2-11-25-50-32(28-46-48-50)22-23-45-41-35-14-6-8-16-38(35)47-39-17-9-7-15-36(39)41/h3-6,8,12-14,16,18-21,26-28,44H,1-2,7,9-11,15,17,22-25,43H2,(H,45,47)/p+1
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n/an/an/a 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50462580
PNG
(CHEMBL4239268)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21
Show InChI InChI=1S/C41H42N8/c42-29-18-20-32-33-21-19-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-10-2-5-13-31-27-45-47-49(31)24-22-44-40-34-14-6-8-16-37(34)46-38-17-9-7-15-35(38)40/h1,3-4,6,8,11-12,14,16,18-21,25-27,43H,2,5,7,9-10,13,15,17,22-24,42H2,(H,44,46)/p+1
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n/an/an/a 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

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


(Electrophorus electricus (Electric eel))
BDBM50462581
PNG
(CHEMBL4246013)
Show SMILES COc1cc2CCN(CCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@@H](c3ccccc3)c2cc1OC
Show InChI InChI=1S/C39H46N6O2/c1-46-36-25-29-20-23-44(39(28-13-5-3-6-14-28)33(29)26-37(36)47-2)22-12-4-7-15-30-27-41-43-45(30)24-21-40-38-31-16-8-10-18-34(31)42-35-19-11-9-17-32(35)38/h3,5-6,8,10,13-14,16,18,25-27,39H,4,7,9,11-12,15,17,19-24H2,1-2H3,(H,40,42)/t39-/m0/s1
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n/an/an/a 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
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 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50462576
PNG
(CHEMBL4249808)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCn1nncc1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21
Show InChI InChI=1S/C41H42N8/c42-29-17-19-32-33-20-18-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-9-2-10-24-49-31(27-45-47-49)21-22-44-40-34-13-5-7-15-37(34)46-38-16-8-6-14-35(38)40/h1,3-5,7,11-13,15,17-20,25-27,43H,2,6,8-10,14,16,21-24,42H2,(H,44,46)/p+1
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n/an/an/a 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
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 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

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


(Mus musculus (mouse))
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 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
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 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50462577
PNG
(CHEMBL4243833)
Show SMILES COc1cc2CCN(CCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC
Show InChI InChI=1S/C39H46N6O2/c1-46-36-25-29-20-23-44(39(28-13-5-3-6-14-28)33(29)26-37(36)47-2)22-12-4-7-15-30-27-41-43-45(30)24-21-40-38-31-16-8-10-18-34(31)42-35-19-11-9-17-32(35)38/h3,5-6,8,10,13-14,16,18,25-27,39H,4,7,9,11-12,15,17,19-24H2,1-2H3,(H,40,42)/t39-/m1/s1
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n/an/an/a 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
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 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50462576
PNG
(CHEMBL4249808)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCn1nncc1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21
Show InChI InChI=1S/C41H42N8/c42-29-17-19-32-33-20-18-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-9-2-10-24-49-31(27-45-47-49)21-22-44-40-34-13-5-7-15-37(34)46-38-16-8-6-14-35(38)40/h1,3-5,7,11-13,15,17-20,25-27,43H,2,6,8-10,14,16,21-24,42H2,(H,44,46)/p+1
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n/an/an/a 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
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 16n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

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


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
Cholinesterases


(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)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
Cholinesterases


(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)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
Cholinesterases


(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)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3
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n/an/an/a 400n/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor from rat brain membranes using [3H]cyclohexyladenosine as radioligand.


Bioorg Med Chem 25: 3053-3058 (2017)


Article DOI: 10.1016/j.bmc.2017.03.058
BindingDB Entry DOI: 10.7270/Q2H70J09
More data for this
Ligand-Target Pair
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=1/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3
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n/an/an/a 610n/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to electric eel AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50462582
PNG
(CHEMBL4250783)
Show SMILES CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccccc12
Show InChI InChI=1S/C27H33N3/c1-4-30(3,5-2)19-11-18-29-26-15-10-9-14-24(26)23-17-16-22(28)20-25(23)27(29)21-12-7-6-8-13-21/h6-10,12-17,20H,4-5,11,18-19,28H2,1-3H3/q+2
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n/an/an/a 1.10E+3n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)

More data for this
Ligand-Target Pair
Cholinesterases


(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



University of Strasburg

Curated by ChEMBL


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


Eur J Med Chem 78: 455-67 (2014)


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


J Med Chem 47: 3463-82 (2004)


Article DOI: 10.1021/jm040031v
BindingDB Entry DOI: 10.7270/Q2NC61ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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...


Eur J Med Chem 73: 141-52 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.008
BindingDB Entry DOI: 10.7270/Q2CF9RKN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50241991
PNG
(CHEMBL4085438)
Show SMILES COP(C)(=O)SCCN(C(C)C)C(C)C
Show InChI InChI=1/C10H24NO2PS/c1-9(2)11(10(3)4)7-8-15-14(6,12)13-5/h9-10H,7-8H2,1-6H3
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n/an/an/a 2.00E+3n/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Binding affinity to Electric eel AChE


Bioorg Med Chem 25: 3053-3058 (2017)


Article DOI: 10.1016/j.bmc.2017.03.058
BindingDB Entry DOI: 10.7270/Q2H70J09
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...


Eur J Med Chem 73: 141-52 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.008
BindingDB Entry DOI: 10.7270/Q2CF9RKN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50027343
PNG
(CHEBI:75701 | ISOPROPYL METHYLPHOSPHONOFLUORIDATE)
Show SMILES CC(C)OP(C)(F)=O
Show InChI InChI=1/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3
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n/an/an/a 2.20E+3n/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Binding affinity to Electric eel AChE


Bioorg Med Chem 25: 3053-3058 (2017)


Article DOI: 10.1016/j.bmc.2017.03.058
BindingDB Entry DOI: 10.7270/Q2H70J09
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50187216
PNG
(CHEMBL3827575)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C15H15N5O3.2BrH/c16-15(22)12-3-6-19(7-4-12)8-9-20-5-1-2-13(11-20)18-14(21)10-17-23;;/h1-7,10-11H,8-9H2,(H2-2,16,18,21,22,23);2*1H
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n/an/an/a 2.31E+3n/an/an/an/an/a



Defence Research & Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectro...


Bioorg Med Chem 24: 4171-4176 (2016)


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


Eur J Med Chem 73: 141-52 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.008
BindingDB Entry DOI: 10.7270/Q2CF9RKN
More data for this
Ligand-Target Pair
Cholinesterases


(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



University of Strasburg

Curated by ChEMBL


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


Eur J Med Chem 78: 455-67 (2014)


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


(Homo sapiens (Human))
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.


J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterases


(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
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50458949
PNG
(CHEMBL4216666)
Show SMILES O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccc(Cl)cc23)ccc1O
Show InChI InChI=1S/C23H25ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13-14,29-30H,1-7,12H2,(H,25,28)/b26-14+
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n/an/an/a 5.70E+3n/an/an/an/an/a



Universit£ Grenoble Alpes

Curated by ChEMBL


Assay Description
Reactivation of ethyl paraoxon-inhibited human recombinant AChE assessed as dissociation constant of inhibited enzyme-compound complex incubated for ...


J Med Chem 61: 7630-7639 (2018)

More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50187215
PNG
(CHEMBL3828381)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCC[n+]2cccc(NC(=O)\C=N/O)c2)cc1
Show InChI InChI=1S/C16H17N5O3.2BrH/c17-16(23)13-4-9-20(10-5-13)7-2-8-21-6-1-3-14(12-21)19-15(22)11-18-24;;/h1,3-6,9-12H,2,7-8H2,(H2-2,17,19,22,23,24);2*1H
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n/an/an/a 6.54E+3n/an/an/an/an/a



Defence Research & Development Establishment

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE using acetylcholine iodide as substrate measured for 1 hr by spectro...


Bioorg Med Chem 24: 4171-4176 (2016)


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


(Homo sapiens (Human))
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



University of Strasburg

Curated by ChEMBL


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


Eur J Med Chem 78: 455-67 (2014)


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


(Homo sapiens (Human))
BDBM50260309
PNG
(CHEMBL4077866)
Show SMILES COc1cc2CCN(CC3CCN(Cc4cc(Br)cc(\C=N\O)c4O)CC3)Cc2cc1OC
Show InChI InChI=1S/C25H32BrN3O4/c1-32-23-11-18-5-8-29(15-20(18)12-24(23)33-2)14-17-3-6-28(7-4-17)16-21-10-22(26)9-19(13-27-31)25(21)30/h9-13,17,30-31H,3-8,14-16H2,1-2H3/b27-13+
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n/an/an/a 7.20E+3n/an/an/an/an/a



Fourth Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition measured every 5 mins for 20 mi...


Bioorg Med Chem 25: 4497-4505 (2017)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50235363
PNG
(CHEMBL4083174)
Show SMILES COc1cc(CCc2ccc(Nc3c4CCCCc4nc4cc(Cl)ccc34)cc2)cc(OC)c1
Show InChI InChI=1S/C29H29ClN2O2/c1-33-23-15-20(16-24(18-23)34-2)8-7-19-9-12-22(13-10-19)31-29-25-5-3-4-6-27(25)32-28-17-21(30)11-14-26(28)29/h9-18H,3-8H2,1-2H3,(H,31,32)
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n/an/an/a 7.31E+3n/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of propidium iodide from electric eel AChE by spectrofluorometric method


Eur J Med Chem 127: 250-262 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.048
BindingDB Entry DOI: 10.7270/Q20P1289
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50260307
PNG
(CHEMBL4089550)
Show SMILES COc1cc2CCN(CC3CCN(Cc4cc(C)cc(\C=N\O)c4O)CC3)Cc2cc1OC
Show InChI InChI=1S/C26H35N3O4/c1-18-10-21(14-27-31)26(30)23(11-18)17-28-7-4-19(5-8-28)15-29-9-6-20-12-24(32-2)25(33-3)13-22(20)16-29/h10-14,19,30-31H,4-9,15-17H2,1-3H3/b27-14+
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n/an/an/a 7.60E+3n/an/an/an/an/a



Fourth Military Medical University

Curated by ChEMBL


Assay Description
Reactivation of tabun-induced inhibition of human AChE assessed as dissociation constant using acetylthiocholine as substrate preincubated for 30 min...


Bioorg Med Chem 25: 4497-4505 (2017)

More data for this
Ligand-Target Pair
Cholinesterases


(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



University of Strasburg

Curated by ChEMBL


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


Eur J Med Chem 78: 455-67 (2014)


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


(Homo sapiens (Human))
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
Cholinesterases


(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
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50260308
PNG
(CHEMBL4102122)
Show SMILES COc1cc2CCN(CC3CCN(Cc4cc(Cl)cc(\C=N\O)c4O)CC3)Cc2cc1OC
Show InChI InChI=1S/C25H32ClN3O4/c1-32-23-11-18-5-8-29(15-20(18)12-24(23)33-2)14-17-3-6-28(7-4-17)16-21-10-22(26)9-19(13-27-31)25(21)30/h9-13,17,30-31H,3-8,14-16H2,1-2H3/b27-13+
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n/an/an/a 8.90E+3n/an/an/an/an/a



Fourth Military Medical University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition measured every 5 mins for 20 mi...


Bioorg Med Chem 25: 4497-4505 (2017)

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


J Med Chem 56: 7615-24 (2013)


Article DOI: 10.1021/jm400990p
BindingDB Entry DOI: 10.7270/Q24M95Z3
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50458949
PNG
(CHEMBL4216666)
Show SMILES O\N=C\c1nc(CCCCNc2c3CCCCc3nc3ccc(Cl)cc23)ccc1O
Show InChI InChI=1S/C23H25ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13-14,29-30H,1-7,12H2,(H,25,28)/b26-14+
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n/an/an/a 1.04E+4n/an/an/an/an/a



Universit£ Grenoble Alpes

Curated by ChEMBL


Assay Description
Reactivation of tabun-inhibited human recombinant AChE assessed as dissociation constant of inhibited enzyme-compound complex incubated for 1 to 10 m...


J Med Chem 61: 7630-7639 (2018)

More data for this
Ligand-Target Pair
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