Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50117594
Substrate
n/a
Meas. Tech.
ChEMBL_70887 (CHEMBL684545)
EC50
19±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:
BDBM50117594
Synonyms:
1-Benzyl-4-[3-(5,6-dimethoxy-benzo[b]thiophen-2-yl)-3-oxo-propyl]-1-methyl-piperidinium; bromide | CHEMBL88026
Type:
Small organic molecule
Emp. Form.:
C26H32NO3S
Mol. Mass.:
438.602
SMILES:
COc1cc2cc(sc2cc1OC)C(=O)CCC1CC[N+](C)(Cc2ccccc2)CC1 |(-.09,-3.27,;1.22,-2.5,;2.55,-3.27,;3.88,-2.5,;5.21,-3.27,;6.68,-2.78,;7.59,-4.04,;6.68,-5.3,;5.21,-4.81,;3.88,-5.58,;2.55,-4.81,;1.22,-5.58,;-.09,-4.81,;9.13,-4.04,;9.9,-5.37,;9.9,-2.71,;11.44,-2.71,;12.21,-1.38,;13.74,-1.22,;14.37,.18,;13.47,1.42,;12.28,2.4,;14.1,2.84,;15.64,2.99,;16.27,4.39,;17.79,4.54,;18.7,3.29,;18.07,1.88,;16.53,1.74,;11.95,1.28,;11.3,-.12,)|
Structure:
Search PDB for entries with ligand similarity: