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Target
Acetylcholinesterase
Ligand
BDBM50502568
Substrate
n/a
Meas. Tech.
ChEMBL_1807943 (CHEMBL4307302)
IC50
2.5±n/a nM
Citation
 Pérez-Areales, FJ; Turcu, AL; Barniol-Xicota, M; Pont, C; Pivetta, D; Espargaró, A; Bartolini, M; De Simone, A; Andrisano, V; Pérez, B; Sabate, R; Sureda, FX; Vázquez, S; Muñoz-Torrero, D A novel class of multitarget anti-Alzheimer benzohomoadamantane?chlorotacrine hybrids modulating cholinesterases and glutamate NMDA receptors. Eur J Med Chem 180:613-626 (2019) [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:
BDBM50502568
Synonyms:
CHEMBL4591167
Type:
Small organic molecule
Emp. Form.:
C33H38ClFN4O
Mol. Mass.:
561.132
SMILES:
NC12CC3CC(F)(CC(C1)c1cc(NC(=O)CCCCNc4c5CCCCc5nc5cc(Cl)ccc45)ccc31)C2 |TLB:10:8:3.2.4:39,11:10:9:5.7.39,THB:37:38:9:5.7.39,4:3:9:5.7.39,4:5:9:3.2.38.10|
Structure:
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