Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50585478
Substrate
n/a
Meas. Tech.
ChEMBL_2162532 (CHEMBL5047393)
IC50
3.9±n/a nM
Citation
 Li, X; Li, J; Huang, Y; Gong, Q; Fu, Y; Xu, Y; Huang, J; You, H; Zhang, D; Zhang, D; Mao, F; Zhu, J; Wang, H; Zhang, H; Li, J The novel therapeutic strategy of vilazodone-donepezil chimeras as potent triple-target ligands for the potential treatment of Alzheimer's disease with comorbid depression. Eur J Med Chem 229:0 (2022) [PubMed]  Article 
Target
Name:
Acetylcholinesterase
Synonyms:
ACES_MOUSE | Acetylcholinesterase (AChE) | Acetylcholinesterase (mouse AChE) | Acetylcholinesterase precursor | Ache
Type:
Enzyme
Mol. Mass.:
68165.65
Organism:
Mus musculus (mouse)
Description:
n/a
Residue:
614
Sequence:
MRPPWYPLHTPSLAFPLLFLLLSLLGGGARAEGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQERCSDL
  
Inhibitor
Name:
BDBM50585478
Synonyms:
CHEMBL5080984
Type:
Small organic molecule
Emp. Form.:
C36H44N6O
Mol. Mass.:
576.7742
SMILES:
O=C(CCC1CCN(Cc2cc[nH]c2)CC1)c1ccc(cc1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1
Structure:
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