Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM10440
Substrate
BDBM8959
Meas. Tech.
Enzyme Inhibition Assay
pH
7±n/a
Temperature
295.15±n/a K
Ki
19.6±n/a nM
IC50
52±8 nM
Citation
 Wong, DM; Greenblatt, HM; Dvir, H; Carlier, PR; Han, YF; Pang, YP; Silman, I; Sussman, JL Acetylcholinesterase complexed with bivalent ligands related to huperzine a: experimental evidence for species-dependent protein-ligand complementarity. J Am Chem Soc 125:363-73 (2003) [PubMed]  Article 
Target
Name:
Acetylcholinesterase
Synonyms:
ACES_RAT | Acetylcholinesterase (AChE) | Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) | Acetylcholinesterase precursor | Acetylcholinesterase, AChE | Ache
Type:
Enzyme
Mol. Mass.:
68193.62
Organism:
Rattus norvegicus (rat)
Description:
P37136
Residue:
614
Sequence:
MRPPWYPLHTPSLASPLLFLLLSLLGGGARAEGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGILDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLIWIYGGGFYSGASSLDVYDGRFLAQVEGTVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELISCLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPDALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPAHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTVEERIFAQRLMQYWTNFARTGDPNDPRDSKSPRWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQERCSDL
  
Inhibitor
Name:
BDBM10440
Synonyms:
(5S)-5-[(12-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquinolin-5-yl]amino}dodecyl)amino]-1,2,5,6,7,8-hexahydroquinolin-2-one | (S,S)-(-)-bis(12)-hupyridone
Type:
Small organic molecule
Emp. Form.:
C30H46N4O2
Mol. Mass.:
494.7118
SMILES:
O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12 |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM8959
Synonyms:
(2-Mercaptoethyl)trimethylammonium iodide acetate | ATC | Acetylthiocholine | [2-(acetylsulfanyl)ethyl]trimethylazanium iodide | acetylthiocholine chloride | acetylthiocholine iodide
Type:
Small organic molecule
Emp. Form.:
C7H16NOS
Mol. Mass.:
162.272
SMILES:
CC(=O)SCC[N+](C)(C)C
Structure:
Search PDB for entries with ligand similarity: