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Compile Data Set for Download or QSAR

Found 254 hits of kd data for polymerid = 1043,1045,1064,236,3619,50006985   
Target/Host
(Institution)
LigandTarget/Host
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


(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 0n/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


(Homo sapiens (Human))
BDBM50044548
PNG
(CHEMBL3314092)
Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@@H](c3ccccc3)c2cc1OC |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/an/a 0n/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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50044549
PNG
(CHEMBL3314093)
Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC |r|
Show InChI InChI=1S/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-/m1/s1
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n/an/an/a 0n/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
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50044549
PNG
(CHEMBL3314093)
Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC |r|
Show InChI InChI=1S/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-/m1/s1
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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)


Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C
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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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)


Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50546265
PNG
(CHEMBL4753558)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21
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TBA

Assay Description
Binding affinity to Torpedo californica acetylcholinesterase by fluorescence method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50462581
PNG
(CHEMBL4246013)
Show SMILES COc1cc2CCN(CCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@@H](c3ccccc3)c2cc1OC |r|
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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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)


Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C
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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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)


Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C
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 0n/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)


Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 0n/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)


Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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)


Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50462577
PNG
(CHEMBL4243833)
Show SMILES COc1cc2CCN(CCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC |r|
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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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)


Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C
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 0.000410n/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


(Homo sapiens (Human))
BDBM50556952
PNG
(CHEMBL4754487)
Show SMILES COc1cc(CNC(=O)CCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:34,TLB:23:22:19:34.31.32,THB:16:17:19:34.31.32|
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n/an/an/a 0.940n/an/an/an/an/a


TBA

Assay Description
Mixed-type inhibition of recombinant human AChE using varying concentration of acetylthiocholine iodide as substrate at 0.17 to 1.36 nM by Lineweaver...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01775
BindingDB Entry DOI: 10.7270/Q2K077XJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50568793
PNG
(CHEMBL4857791)
Show SMILES COc1cc2CC(CC3(F)CCN(Cc4ccc(F)cc4)CC3)C(=O)c2cc1OC
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n/an/an/a 2.80n/an/an/an/an/a


TBA

Assay Description
Binding affinity to CM5 sensor chip immobilized recombinant human AChE assessed as dissociation constant at 298.15 K by surface plasmon resonance ass...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01863
BindingDB Entry DOI: 10.7270/Q2JW8JNQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50568804
PNG
(CHEMBL4877719)
Show SMILES COc1cc2CC(CC3(F)CCN(Cc4ccc(F)cc4F)CC3)C(=O)c2cc1OC
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n/an/an/a 3.5n/an/an/an/an/a


TBA

Assay Description
Binding affinity to CM5 sensor chip immobilized recombinant human AChE assessed as dissociation constant at 298.15 K by surface plasmon resonance ass...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01863
BindingDB Entry DOI: 10.7270/Q2JW8JNQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50568800
PNG
(CHEMBL4859647)
Show SMILES COc1cc2CC(CC3(F)CCN(Cc4ccccc4F)CC3)C(=O)c2cc1OC
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n/an/an/a 3.5n/an/an/an/an/a


TBA

Assay Description
Binding affinity to CM5 sensor chip immobilized recombinant human AChE assessed as dissociation constant at 298.15 K by surface plasmon resonance ass...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01863
BindingDB Entry DOI: 10.7270/Q2JW8JNQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50568792
PNG
(CHEMBL4846450)
Show SMILES COc1cc2CC(CC3(F)CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
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n/an/an/a 4.60n/an/an/an/an/a


TBA

Assay Description
Binding affinity to CM5 sensor chip immobilized recombinant human AChE assessed as dissociation constant at 298.15 K by surface plasmon resonance ass...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01863
BindingDB Entry DOI: 10.7270/Q2JW8JNQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50568795
PNG
(CHEMBL4853698)
Show SMILES COc1cc2CC(CC3(F)CCN(Cc4cccc(F)c4)CC3)C(=O)c2cc1OC
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n/an/an/a 5n/an/an/an/an/a


TBA

Assay Description
Binding affinity to CM5 sensor chip immobilized recombinant human AChE assessed as dissociation constant at 298.15 K by surface plasmon resonance ass...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01863
BindingDB Entry DOI: 10.7270/Q2JW8JNQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50568808
PNG
(CHEMBL4857100)
Show SMILES COc1cc2CC(CC3(F)CCN(Cc4cc(F)c(F)cc4F)CC3)C(=O)c2cc1OC
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n/an/an/a 5.20n/an/an/an/an/a


TBA

Assay Description
Binding affinity to CM5 sensor chip immobilized recombinant human AChE assessed as dissociation constant at 298.15 K by surface plasmon resonance ass...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01863
BindingDB Entry DOI: 10.7270/Q2JW8JNQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/an/a 8n/an/an/an/an/a


TBA

Assay Description
Binding affinity to CM5 sensor chip immobilized recombinant human AChE assessed as dissociation constant at 298.15 K by surface plasmon resonance ass...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01863
BindingDB Entry DOI: 10.7270/Q2JW8JNQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50546263
PNG
(CHEMBL4749021)
Show SMILES [N-]=[N+]=NCCNc1c2CCCCc2nc2ccccc12
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n/an/an/a 10n/an/an/an/an/a


TBA

Assay Description
Binding affinity to mouse ACHE by fluorescence method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00242
BindingDB Entry DOI: 10.7270/Q2KD22HB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50199522
PNG
((+)-huperzine A | (+-)-HA | (-)-1-Amino-13-ethylid...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2 |r,c:18,THB:1:2:14.15.17:5.11.4|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
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n/an/an/a 17n/an/an/an/an/a


TBA

Assay Description
Binding affinity to CM5 sensor chip immobilized recombinant human AChE assessed as dissociation constant at 298.15 K by surface plasmon resonance ass...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01863
BindingDB Entry DOI: 10.7270/Q2JW8JNQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50563478
PNG
(CHEMBL4752879)
Show SMILES Cc1cc(CNc2ccc(Cn3cncn3)cc2)c(O)c(\C=N\O)c1
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n/an/an/a 680n/an/an/an/an/a


TBA

Assay Description
Reactivation of paraoxon-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113286
BindingDB Entry DOI: 10.7270/Q2ZP49VN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50563478
PNG
(CHEMBL4752879)
Show SMILES Cc1cc(CNc2ccc(Cn3cncn3)cc2)c(O)c(\C=N\O)c1
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n/an/an/a 750n/an/an/an/an/a


TBA

Assay Description
Reactivation of parathion-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113286
BindingDB Entry DOI: 10.7270/Q2ZP49VN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50563478
PNG
(CHEMBL4752879)
Show SMILES Cc1cc(CNc2ccc(Cn3cncn3)cc2)c(O)c(\C=N\O)c1
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n/an/an/a 990n/an/an/an/an/a


TBA

Assay Description
Reactivation of dichlorvos-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113286
BindingDB Entry DOI: 10.7270/Q2ZP49VN
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


(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


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


(Homo sapiens (Human))
BDBM50005579
PNG
(CHEMBL139148 | 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 1.20E+3n/an/an/an/an/a


TBA

Assay Description
Reactivation of dichlorvos-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113286
BindingDB Entry DOI: 10.7270/Q2ZP49VN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50005579
PNG
(CHEMBL139148 | 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 2.10E+3n/an/an/an/an/a


TBA

Assay Description
Reactivation of sarin-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113286
BindingDB Entry DOI: 10.7270/Q2ZP49VN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(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


(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


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


(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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50024963
PNG
(C-434 | TMB-4 | Trimedoxime Bromide)
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))
BDBM50005579
PNG
(CHEMBL139148 | 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 5.30E+3n/an/an/an/an/a


TBA

Assay Description
Reactivation of parathion-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113286
BindingDB Entry DOI: 10.7270/Q2ZP49VN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(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)


Article DOI: 10.1021/acs.jmedchem.8b00592
BindingDB Entry DOI: 10.7270/Q2RF5XM2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50563465
PNG
(CHEMBL4758307)
Show SMILES O\N=C\c1cc(Cl)cc(CN2CCN(CC2)c2ccncc2)c1O
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n/an/an/a 6.70E+3n/an/an/an/an/a


TBA

Assay Description
Reactivation of sarin-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113286
BindingDB Entry DOI: 10.7270/Q2ZP49VN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50005579
PNG
(CHEMBL139148 | 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 6.80E+3n/an/an/an/an/a


TBA

Assay Description
Reactivation of paraoxon-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113286
BindingDB Entry DOI: 10.7270/Q2ZP49VN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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


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


(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
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)


Article DOI: 10.1016/j.bmc.2017.06.041
BindingDB Entry DOI: 10.7270/Q2SJ1P2T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50563478
PNG
(CHEMBL4752879)
Show SMILES Cc1cc(CNc2ccc(Cn3cncn3)cc2)c(O)c(\C=N\O)c1
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n/an/an/a 7.60E+3n/an/an/an/an/a


TBA

Assay Description
Reactivation of tabun-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113286
BindingDB Entry DOI: 10.7270/Q2ZP49VN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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 sarin-induced inhibition of human AChE assessed as dissociation constant using acetylthiocholine as substrate preincubated for 30 min...


Bioorg Med Chem 25: 4497-4505 (2017)


Article DOI: 10.1016/j.bmc.2017.06.041
BindingDB Entry DOI: 10.7270/Q2SJ1P2T
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


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


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



Defence Research & Development Establishment (DRDE)

Curated by ChEMBL


Assay Description
Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured ...


Bioorg Med Chem 22: 2684-91 (2014)


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


(Homo sapiens (Human))
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))
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
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)


Article DOI: 10.1016/j.bmc.2017.06.041
BindingDB Entry DOI: 10.7270/Q2SJ1P2T
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
3D
3D Structure (crystal)
Acetylcholinesterase


(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)


Article DOI: 10.1021/acs.jmedchem.8b00592
BindingDB Entry DOI: 10.7270/Q2RF5XM2
More data for this
Ligand-Target Pair
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