Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50117615' 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)) | BDBM50117615
(1-Benzyl-4-[3-(5,6-dimethoxy-benzo[b]thiophen-2-yl...)Show SMILES COC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C1CC[N+](C)(Cc2ccccc2)CC1 |(11.32,-7.89,;12.1,-6.55,;11.32,-5.22,;9.78,-5.22,;9.01,-6.55,;9.78,-7.89,;7.47,-6.55,;6.55,-5.29,;5.07,-5.78,;3.74,-5.01,;2.42,-5.78,;1.08,-5.01,;-.23,-5.78,;2.42,-7.33,;1.08,-8.1,;-.23,-7.33,;3.75,-8.1,;5.07,-7.33,;6.55,-7.82,;12.1,-3.89,;13.63,-3.98,;14.5,-2.72,;13.82,-1.32,;12.81,-.17,;14.68,-.05,;16.23,-.15,;17.07,1.11,;18.61,1.02,;19.29,-.38,;18.42,-1.64,;16.89,-1.55,;12.28,-1.22,;11.41,-2.51,)| Show InChI InChI=1S/C27H34NO4S/c1-28(18-19-8-6-5-7-9-19)12-10-20(11-13-28)23(30-2)16-22(29)27-15-21-14-24(31-3)25(32-4)17-26(21)33-27/h5-9,14-15,17,20,23H,10-13,16,18H2,1-4H3/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 | 120 | 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)) | BDBM50117615
(1-Benzyl-4-[3-(5,6-dimethoxy-benzo[b]thiophen-2-yl...)Show SMILES COC(CC(=O)c1cc2cc(OC)c(OC)cc2s1)C1CC[N+](C)(Cc2ccccc2)CC1 |(11.32,-7.89,;12.1,-6.55,;11.32,-5.22,;9.78,-5.22,;9.01,-6.55,;9.78,-7.89,;7.47,-6.55,;6.55,-5.29,;5.07,-5.78,;3.74,-5.01,;2.42,-5.78,;1.08,-5.01,;-.23,-5.78,;2.42,-7.33,;1.08,-8.1,;-.23,-7.33,;3.75,-8.1,;5.07,-7.33,;6.55,-7.82,;12.1,-3.89,;13.63,-3.98,;14.5,-2.72,;13.82,-1.32,;12.81,-.17,;14.68,-.05,;16.23,-.15,;17.07,1.11,;18.61,1.02,;19.29,-.38,;18.42,-1.64,;16.89,-1.55,;12.28,-1.22,;11.41,-2.51,)| Show InChI InChI=1S/C27H34NO4S/c1-28(18-19-8-6-5-7-9-19)12-10-20(11-13-28)23(30-2)16-22(29)27-15-21-14-24(31-3)25(32-4)17-26(21)33-27/h5-9,14-15,17,20,23H,10-13,16,18H2,1-4H3/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 | 650 | 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 | |