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Target
Acetylcholinesterase
Ligand
BDBM50117590
Substrate
n/a
Meas. Tech.
ChEBML_70883
EC50
890±n/a nM
Citation
 Clark, JK; Cowley, P; Muir, AW; Palin, R; Pow, E; Prosser, AB; Taylor, R; Zhang, MQ Quaternary salts of E2020 analogues as acetylcholinesterase inhibitors for the reversal of neuromuscular block. Bioorg Med Chem Lett 12:2565-8 (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:
BDBM50117590
Synonyms:
1-Benzyl-4-[(5,6-dimethoxy-1-oxo-indan-2-yl)-hydroxy-methyl]-1-methyl-piperidinium | CHEMBL87623
Type:
Small organic molecule
Emp. Form.:
C25H32NO4
Mol. Mass.:
410.5253
SMILES:
COc1cc2C[C@H]([C@H](O)C3CC[N+](C)(Cc4ccccc4)CC3)C(=O)c2cc1OC |wU:6.6,wD:7.7,(2.6,-10.37,;4.14,-10.38,;4.91,-9.05,;6.45,-9.05,;7.22,-7.73,;8.73,-7.42,;8.9,-5.88,;10.23,-5.12,;10.24,-3.58,;11.57,-5.89,;12.91,-5.13,;14.23,-5.9,;14.22,-7.44,;14.22,-8.98,;15.55,-8.21,;16.89,-7.44,;18.22,-8.21,;19.56,-7.44,;19.56,-5.89,;18.22,-5.12,;16.89,-5.9,;12.89,-8.21,;11.56,-7.43,;7.5,-5.26,;7.17,-3.74,;6.46,-6.39,;4.93,-6.38,;4.15,-7.71,;2.61,-7.7,;1.85,-6.35,)|
Structure:
Search PDB for entries with ligand similarity: