Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50117599
Substrate
n/a
Meas. Tech.
ChEMBL_70887 (CHEMBL684545)
EC50
170±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:
BDBM50117599
Synonyms:
1-Benzyl-4-[3-(5,6-dimethoxy-benzo[b]thiophen-2-yl)-1-hydroxy-3-oxo-propyl]-1-methyl-piperidinium; bromide | CHEMBL315013
Type:
Small organic molecule
Emp. Form.:
C26H32NO4S
Mol. Mass.:
454.601
SMILES:
COc1cc2cc(sc2cc1OC)C(=O)CC(O)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,;15.47,-2.29,;15.47,.37,;16.99,.27,;17.86,1.54,;17.18,2.93,;16.18,4.08,;18.04,4.2,;19.58,4.1,;20.25,2.71,;21.78,2.61,;22.64,3.89,;21.96,5.27,;20.42,5.37,;15.64,3.03,;14.78,1.75,)|
Structure:
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