Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50604668
Substrate
n/a
Meas. Tech.
ChEMBL_2248733 (CHEMBL5162943)
Ki
0.400000±n/a nM
Citation
 Liu, Y; Uras, G; Onuwaje, I; Li, W; Yao, H; Xu, S; Li, X; Li, X; Phillips, J; Allen, S; Gong, Q; Zhang, H; Zhu, Z; Liu, J; Xu, J Novel inhibitors of AChE and A? aggregation with neuroprotective properties as lead compounds for the treatment of Alzheimer's disease. Eur J Med Chem 235:0 (2022) [PubMed] 
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:
BDBM50604668
Synonyms:
CHEMBL5180947
Type:
Small organic molecule
Emp. Form.:
C23H27F2NO4S
Mol. Mass.:
451.527
SMILES:
COc1cc2CC(F)(CC3CCN(Cc4cccc(F)c4)CC3)S(=O)(=O)c2cc1OC
Structure:
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