Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM10595
Substrate
BDBM8959
Meas. Tech.
Enzyme Inhibition Assay
pH
8±n/a
Temperature
298.15±n/a K
Ki
6.4±0.8 nM
Citation
 Gemma, S; Gabellieri, E; Huleatt, P; Fattorusso, C; Borriello, M; Catalanotti, B; Butini, S; De Angelis, M; Novellino, E; Nacci, V; Belinskaya, T; Saxena, A; Campiani, G Discovery of huperzine A-tacrine hybrids as potent inhibitors of human cholinesterases targeting their midgorge recognition sites. J Med Chem 49:3421-5 (2006) [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:
BDBM10595
Synonyms:
(9E)-7-(7-(1,2,3,4-Tetrahydroacridin-9-ylamino)heptylamino)-9-ethylidene-3-methylbicyclo[3.3.1]non-3-ene-1-carboxylic Acid Methyl Ester | Huperzine A-Tacrine Hybrid 5c | methyl (1S)-9-ethylidene-3-methyl-7-{[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]amino}bicyclo[3.3.1]non-3-ene-1-carboxylate
Type:
Small organic molecule
Emp. Form.:
C34H47N3O2
Mol. Mass.:
529.7559
SMILES:
COC(=O)C12CC(CC(C=C(C)C1)C2=CC)NCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:9,THB:14:13:9.10.12:7.5.6,11:10:13:7.5.6,16:6:13:9.10.12|
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: