Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50117600
Substrate
n/a
Meas. Tech.
ChEMBL_70887 (CHEMBL684545)
EC50
6600±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:
BDBM50117600
Synonyms:
1-Benzyl-4-[5-(5,6-dimethoxy-benzo[b]thiophen-2-yl)-3-hydroxy-5-oxo-pentyl]-1-methyl-piperidinium; bromide | CHEMBL441808
Type:
Small organic molecule
Emp. Form.:
C28H36NO4S
Mol. Mass.:
482.654
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,)|
Structure:
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