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Target
Acetylcholinesterase
Ligand
BDBM19120
Substrate
BDBM8959
Meas. Tech.
In Vitro AChE Inhibition Assay
IC50
839±n/a nM
Citation
 Sauvaître, T; Barlier, M; Herlem, D; Gresh, N; Chiaroni, A; Guenard, D; Guillou, C New potent acetylcholinesterase inhibitors in the tetracyclic triterpene series. J Med Chem 50:5311-23 (2007) [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:
BDBM19120
Synonyms:
(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-6,10,15-trimethyl-4-oxo-18-(propan-2-yl)-17-oxa-19-azapentacyclo[12.8.0.0^{3,11}.0^{6,10}.0^{15,20}]docosa-1(22),18-dien-8-yl 2,2-dimethylpropanoate | oxazine, 16
Type:
Terpene
Emp. Form.:
C35H56N2O4
Mol. Mass.:
568.8301
SMILES:
[H][C@@]12CC3=CC[C@@H]4N=C(OC[C@@]4(C)[C@]3([H])CC[C@@]1([H])[C@]1(C)C[C@@H](OC(=O)C(C)(C)C)[C@H]([C@H](C)N(C)C)[C@@]1(C)CC2=O)C(C)C |r,c:7,t:3|
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:
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