Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50154796
Substrate
n/a
Meas. Tech.
ChEMBL_305174 (CHEMBL832763)
IC50
110±n/a nM
Citation
 Guo, J; Hurley, MM; Wright, JB; Lushington, GH A docking score function for estimating ligand-protein interactions: application to acetylcholinesterase inhibition. J Med Chem 47:5492-500 (2004) [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:
BDBM50154796
Synonyms:
1-Benzyl-4-[2-(5,6-dimethoxy-benzo[b]thiophen-2-yl)-2-oxo-ethyl]-1-methyl-azocanium | CHEMBL362711
Type:
Small organic molecule
Emp. Form.:
C27H34NO3S
Mol. Mass.:
452.628
SMILES:
COc1cc2cc(sc2cc1OC)C(=O)CC1CCCC[N+](C)(Cc2ccccc2)CC1
Structure:
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