Found 254 hits of kd data for polymerid = 1043,1045,1064,236,3619,50006985 Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50149201
(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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50044548
(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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/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
(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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/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
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/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 | |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50462576
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/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 | |
Acetylcholinesterase
(Tetronarce californica (Pacific electric ray) (Tor...) | BDBM50546265
(CHEMBL4753558)Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21 | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/a |
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
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/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 | |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50462578
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/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 | |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50462580
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50149201
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50044548
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/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 | |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50462577
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 0 | n/a | n/a | n/a | n/a | n/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 | |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50149201
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | n/a | 0.000410 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50556952
(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| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | n/a | 0.940 | n/a | n/a | n/a | n/a | n/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
(CHEMBL4857791)Show SMILES COc1cc2CC(CC3(F)CCN(Cc4ccc(F)cc4)CC3)C(=O)c2cc1OC | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50568804
(CHEMBL4877719)Show SMILES COc1cc2CC(CC3(F)CCN(Cc4ccc(F)cc4F)CC3)C(=O)c2cc1OC | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/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
(CHEMBL4859647)Show SMILES COc1cc2CC(CC3(F)CCN(Cc4ccccc4F)CC3)C(=O)c2cc1OC | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50568792
(CHEMBL4846450)Show SMILES COc1cc2CC(CC3(F)CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 4.60 | n/a | n/a | n/a | n/a | n/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
(CHEMBL4853698)Show SMILES COc1cc2CC(CC3(F)CCN(Cc4cccc(F)c4)CC3)C(=O)c2cc1OC | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50568808
(CHEMBL4857100)Show SMILES COc1cc2CC(CC3(F)CCN(Cc4cc(F)c(F)cc4F)CC3)C(=O)c2cc1OC | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 5.20 | n/a | n/a | n/a | n/a | n/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
((+/-)-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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| n/a | n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50546263
(CHEMBL4749021) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50199522
((+)-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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM8961
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)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) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50563478
(CHEMBL4752879) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 680 | n/a | n/a | n/a | n/a | n/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
(CHEMBL4752879) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 750 | n/a | n/a | n/a | n/a | n/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
(CHEMBL4752879) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 990 | n/a | n/a | n/a | n/a | n/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
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50005563
(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+ | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/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
(CHEMBL139148 | Obidoxime)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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50005579
(CHEMBL139148 | Obidoxime)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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | n/a | 2.10E+3 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50187216
(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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 2.31E+3 | n/a | n/a | n/a | n/a | n/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
(CHEMBL139018 | CHEMBL3234588)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+ | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 3.60E+3 | n/a | n/a | n/a | n/a | n/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
(Carbacylamidophosphate, 2b)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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 6.20E+5 | 3.82E+3 | n/a | n/a | n/a | 7.4 | 37 |
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
(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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 5.30E+3 | n/a | n/a | n/a | n/a | n/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
(CHEMBL139148 | Obidoxime)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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | n/a | 5.30E+3 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50458949
(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+ | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 5.70E+3 | n/a | n/a | n/a | n/a | n/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
(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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 6.54E+3 | n/a | n/a | n/a | n/a | n/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
(CHEMBL4758307) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 6.70E+3 | n/a | n/a | n/a | n/a | n/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
(CHEMBL139148 | Obidoxime)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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | n/a | 6.80E+3 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50005566
(CHEMBL139018 | CHEMBL3234588)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+ | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 7.10E+3 | n/a | n/a | n/a | n/a | n/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
(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+ | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 7.20E+3 | n/a | n/a | n/a | n/a | n/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
(CHEMBL4752879) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 7.60E+3 | n/a | n/a | n/a | n/a | n/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
(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+ | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 7.60E+3 | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | n/a | 7.80E+3 | n/a | n/a | n/a | n/a | n/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
(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 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | n/a | 8.55E+3 | n/a | n/a | n/a | n/a | n/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
(CHEMBL3335073)Show InChI InChI=1S/C7H8N2O.BrH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 8.81E+3 | n/a | n/a | n/a | n/a | n/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
(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+ | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 8.90E+3 | n/a | n/a | n/a | n/a | n/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
(CHEMBL3087809)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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | n/a | 9.20E+3 | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50458949
(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+ | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | 1.04E+4 | n/a | n/a | n/a | n/a | n/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 | |