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Target
Acetylcholinesterase
Ligand
BDBM50117591
Substrate
n/a
Meas. Tech.
ChEMBL_305174 (CHEMBL832763)
IC50
41.50±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:
BDBM50117591
Synonyms:
4-(3-Benzo[1,3]dioxol-5-yl-3-oxo-propyl)-1-benzyl-1-methyl-piperidinium | CHEMBL313231
Type:
Small organic molecule
Emp. Form.:
C23H28NO3
Mol. Mass.:
366.4728
SMILES:
C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3OCOc3c2)CC1 |(20.14,-5.28,;19.05,-6.38,;20.38,-7.15,;21.72,-6.38,;21.71,-4.84,;23.04,-4.07,;24.38,-4.84,;24.38,-6.38,;23.05,-7.15,;17.72,-7.15,;16.39,-6.37,;16.4,-4.83,;15.14,-4.18,;13.73,-4.81,;12.48,-3.9,;12.65,-2.36,;11.07,-4.53,;10.92,-6.05,;9.52,-6.68,;8.26,-5.79,;6.73,-6.1,;5.97,-4.74,;7.01,-3.6,;8.43,-4.25,;9.83,-3.62,;17.74,-4.07,;19.05,-4.84,)|
Structure:
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