Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50117611
Substrate
n/a
Meas. Tech.
ChEMBL_28291 (CHEMBL644831)
IC50
79±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:
BDBM50117611
Synonyms:
1-tert-Butoxycarbonylmethyl-4-[3-(5,6-dimethoxy-benzo[b]thiophen-2-yl)-3-oxo-propyl]-1-methyl-piperidinium; bromide | CHEMBL423313
Type:
Small organic molecule
Emp. Form.:
C25H36NO5S
Mol. Mass.:
462.621
SMILES:
COc1cc2cc(sc2cc1OC)C(=O)CCC1CC[N+](C)(CC(=O)OC(C)(C)C)CC1 |(-4.12,-6.7,;-2.8,-5.93,;-1.47,-6.7,;-.16,-5.93,;1.17,-6.7,;2.66,-6.21,;3.57,-7.47,;2.66,-8.73,;1.17,-8.24,;-.14,-9.01,;-1.47,-8.24,;-2.8,-9.01,;-4.12,-8.24,;5.11,-7.47,;5.88,-8.8,;5.88,-6.14,;7.42,-6.14,;8.19,-4.81,;7.28,-3.55,;7.92,-2.15,;9.45,-2.01,;8.47,-.82,;10.95,-1.64,;11.39,-.17,;10.34,.95,;12.89,.18,;13.33,1.65,;11.84,2.05,;13.73,3.14,;14.82,1.25,;10.34,-3.25,;9.71,-4.65,)|
Structure:
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