Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM10951
Substrate
BDBM8959
Meas. Tech.
Enzyme Inhibition Assay
pH
8±n/a
Temperature
310.15±n/a K
IC50
30±1.7 nM
Citation
 Bolognesi, ML; Bartolini, M; Cavalli, A; Andrisano, V; Rosini, M; Minarini, A; Melchiorre, C Design, synthesis, and biological evaluation of conformationally restricted rivastigmine analogues. J Med Chem 47:5945-52 (2004) [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:
BDBM10951
Synonyms:
(2S,6R)-3-methyl-8-oxa-3-azatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-10-yl N-methylcarbamate | Conformationally Restricted Rivastigmine Analogue 3
Type:
Small organic molecule
Emp. Form.:
C14H18N2O3
Mol. Mass.:
262.3043
SMILES:
[H][C@@]12CCN(C)[C@]1([H])c1cccc(OC(=O)NC)c1OC2 |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: