Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM10593
Substrate
BDBM8959
Meas. Tech.
Enzyme Inhibition Assay
pH
8±n/a
Temperature
298.15±n/a K
Ki
16.5±0.3 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:
BDBM10593
Synonyms:
(9E)-N1-(7-(1,2,3,4-Tetrahydroacridin-9-ylamino)heptyl)-9-ethylidene-4,4,7-trimethylbicyclo[3.3.1]non-6-ene-1,3-diamine | Huperzine A-Tacrine Hybrid 5a | N-(7-{[(1S)-1-amino-9-ethylidene-4,4,7-trimethylbicyclo[3.3.1]non-6-en-3-yl]amino}heptyl)-1,2,3,4-tetrahydroacridin-9-amine
Type:
Small organic molecule
Emp. Form.:
C34H50N4
Mol. Mass.:
514.7876
SMILES:
CC=C1C2C=C(C)CC1(N)CC(NCCCCCCCNc1c3CCCCc3nc3ccccc13)C2(C)C |t:4,TLB:1:2:4.5.7:35.10.11,6:5:2:35.10.11,12:11:2:4.5.7|
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: