Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM19129
Substrate
BDBM8959
Meas. Tech.
In Vitro AChE Inhibition Assay
IC50
28±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_ELEEL | Acetylcholinesterase (AChE) | Acetylcholinesterase (EeAChE) | ache
Type:
Enzyme
Mol. Mass.:
71812.79
Organism:
Electrophorus electricus (Electric eel)
Description:
n/a
Residue:
633
Sequence:
MKILDALLFPVIFIMFFIHLSIAQTDPELTIMTRLGQVQGTRLPVPDRSHVIAFLGIPFAEPPLGKMRFKPPEPKKPWNDVFDARDYPSACYQYVDTSYPGFSGTEMWNPNRMMSEDCLYLNVWVPATPRPHNLTVMVWIYGGGFYSGSSSLDVYDGRYLAHSEKVVVVSMNYRVSAFGFLALNGSAEAPGNVGLLDQRLALQWVQDNIHFFGGNPKQVTIFGESAGAASVGMHLLSPDSRPKFTRAILQSGVPNGPWRTVSFDEARRRAIKLGRLVGCPDGNDTDLIDCLRSKQPQDLIDQEWLVLPFSGLFRFSFVPVIDGVVFPDTPEAMLNSGNFKDTQILLGVNQNEGSYFLIYGAPGFSKDNESLITREDFLQGVKMSVPHANEIGLEAVILQYTDWMDEDNPIKNREAMDDIVGDHNVVCPLQHFAKMYAQYSILQGQTGTASQGNLGWGNSGSASNSGNSQVSVYLYMFDHRASNLVWPEWMGVIHGYEIEFVFGLPLEKRLNYTLEEEKLSRRMMKYWANFARTGNPNINVDGSIDSRRRWPVFTSTEQKHVGLNTDSLKVHKGLKSQFCALWNRFLPRLLNVTENIDDAERQWKAEFHRWSSYMMHWKNQFDHYSKQERCTNL
  
Inhibitor
Name:
BDBM19129
Synonyms:
(3R,6R,7S,8R,10S,11R,14R,15R,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17,19-diazapentacyclo[12.8.0.0^{3,11}.0^{6,10}.0^{15,20}]docosa-1(22),18-dien-4-one | triterpene-type steroidal alkaloid, 33
Type:
Terpene
Emp. Form.:
C31H51N3O2
Mol. Mass.:
497.7555
SMILES:
[H][C@@]12CC3=CC[C@@H]4N=C(NC[C@@]4(C)[C@]3([H])CC[C@@]1([H])[C@]1(C)C[C@@H](O)[C@H]([C@H](C)N(C)C)[C@@]1(C)CC2=O)[C@@H](C)CC |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:
Search PDB for entries with ligand similarity: