Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50117600' Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50117600
(1-Benzyl-4-[5-(5,6-dimethoxy-benzo[b]thiophen-2-yl...)Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CC(O)CCC1CC[N+](C)(Cc2ccccc2)CC1 |(-.74,-2.58,;.58,-1.81,;1.92,-2.58,;3.23,-1.81,;4.56,-2.58,;6.05,-2.09,;6.96,-3.35,;6.05,-4.61,;4.56,-4.12,;3.25,-4.89,;1.92,-4.12,;.58,-4.89,;-.74,-4.12,;8.5,-3.35,;9.27,-4.68,;9.27,-2.01,;10.82,-2.01,;11.59,-3.35,;11.59,-.68,;13.13,-.68,;13.88,.67,;15.4,.9,;15.95,2.34,;14.98,3.54,;13.74,4.44,;15.54,4.98,;17.06,5.22,;18.02,4.02,;19.54,4.27,;20.1,5.7,;19.12,6.91,;17.6,6.65,;13.46,3.29,;12.9,1.85,)| Show InChI InChI=1S/C28H36NO4S/c1-29(19-21-7-5-4-6-8-21)13-11-20(12-14-29)9-10-23(30)17-24(31)28-16-22-15-25(32-2)26(33-3)18-27(22)34-28/h4-8,15-16,18,20,23,30H,9-14,17,19H2,1-3H3/q+1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 380 | n/a | n/a | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description Concentration required for the inhibition of acetylcholinesterase |
Bioorg Med Chem Lett 12: 2569-72 (2002)
BindingDB Entry DOI: 10.7270/Q28916C0 |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50117600
(1-Benzyl-4-[5-(5,6-dimethoxy-benzo[b]thiophen-2-yl...)Show SMILES COc1cc2cc(sc2cc1OC)C(=O)CC(O)CCC1CC[N+](C)(Cc2ccccc2)CC1 |(-.74,-2.58,;.58,-1.81,;1.92,-2.58,;3.23,-1.81,;4.56,-2.58,;6.05,-2.09,;6.96,-3.35,;6.05,-4.61,;4.56,-4.12,;3.25,-4.89,;1.92,-4.12,;.58,-4.89,;-.74,-4.12,;8.5,-3.35,;9.27,-4.68,;9.27,-2.01,;10.82,-2.01,;11.59,-3.35,;11.59,-.68,;13.13,-.68,;13.88,.67,;15.4,.9,;15.95,2.34,;14.98,3.54,;13.74,4.44,;15.54,4.98,;17.06,5.22,;18.02,4.02,;19.54,4.27,;20.1,5.7,;19.12,6.91,;17.6,6.65,;13.46,3.29,;12.9,1.85,)| Show InChI InChI=1S/C28H36NO4S/c1-29(19-21-7-5-4-6-8-21)13-11-20(12-14-29)9-10-23(30)17-24(31)28-16-22-15-25(32-2)26(33-3)18-27(22)34-28/h4-8,15-16,18,20,23,30H,9-14,17,19H2,1-3H3/q+1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 6.60E+3 | n/a | n/a | n/a | n/a |
Organon Laboratories Ltd.
Curated by ChEMBL
| Assay Description In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm. |
Bioorg Med Chem Lett 12: 2569-72 (2002)
BindingDB Entry DOI: 10.7270/Q28916C0 |
More data for this Ligand-Target Pair | |