Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50117616
Substrate
n/a
Meas. Tech.
ChEMBL_70887 (CHEMBL684545)
EC50
7670±n/a nM
Citation
 Palin, R; Clark, JK; Cowley, P; Muir, AW; Pow, E; Prosser, AB; Taylor, R; Zhang, MQ Novel piperidinium and pyridinium agents as water-soluble acetylcholinesterase inhibitors for the reversal of neuromuscular blockade. Bioorg Med Chem Lett 12:2569-72 (2002) [PubMed]  Article 
Target
Name:
Acetylcholinesterase
Synonyms:
ACES_HUMAN | ACHE | Acetylcholinesterase (AChE) | Acetylcholinesterase (human AChE)
Type:
Enzyme
Mol. Mass.:
67792.70
Organism:
Homo sapiens (Human)
Description:
P22303
Residue:
614
Sequence:
MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL
  
Inhibitor
Name:
BDBM50117616
Synonyms:
1-Benzyl-4-[2-(5,6-dimethoxy-benzo[b]thiophen-2-yl)-2-oxo-ethylidene]-1-methyl-piperidinium; bromide | CHEMBL313809
Type:
Small organic molecule
Emp. Form.:
C25H28NO3S
Mol. Mass.:
422.559
SMILES:
COc1cc2cc(sc2cc1OC)C(=O)C=C1CC[N+](C)(Cc2ccccc2)CC1 |(3.16,-1.52,;4.48,-.75,;5.81,-1.52,;7.12,-.75,;8.45,-1.52,;9.94,-1.03,;10.85,-2.29,;9.94,-3.55,;8.45,-3.06,;7.14,-3.83,;5.81,-3.06,;4.48,-3.83,;3.16,-3.06,;12.39,-2.29,;13.16,-3.62,;13.16,-.96,;14.7,-.96,;15.1,-2.43,;16.59,-2.82,;17.67,-1.73,;18.43,-.38,;19.16,-2.11,;19.58,-3.59,;21.05,-3.97,;21.47,-5.44,;20.4,-6.56,;18.91,-6.17,;18.49,-4.69,;17.25,-.24,;15.76,.14,)|
Structure:
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