Reaction Details Report a problem with these data
Target
Cholinesterase
Ligand
BDBM19112
Substrate
BDBM8978
Meas. Tech.
In vitro BuChE Inhibition Assay
pH
8±n/a
Temperature
298.15±n/a K
IC50
1535±145 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:
Cholinesterase
Synonyms:
Acylcholine acylhydrolase | BCHE | Butyrylcholine esterase (BChE) | Butyrylcholinesterase (BChE) | Butyrylcholinesterase (BuChE) | CHE1 | CHLE_HUMAN | Choline esterase II | Cholinesterases | Cholinesterases; ACHE & BCHE | Pseudocholinesterase
Type:
Homotetramer
Mol. Mass.:
68422.27
Organism:
Homo sapiens (Human)
Description:
P06276
Residue:
602
Sequence:
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
  
Inhibitor
Name:
BDBM19112
Synonyms:
(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(pentan-3-yl)-17-oxa-19-azapentacyclo[12.8.0.0^{3,11}.0^{6,10}.0^{15,20}]docosa-1(22),18-dien-4-one | oxazine, 9f
Type:
Terpene
Emp. Form.:
C32H52N2O3
Mol. Mass.:
512.7669
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](O)[C@H]([C@H](C)N(C)C)[C@@]1(C)CC2=O)C(CC)CC |r,c:7,t:3|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM8978
Synonyms:
(Propylcarbonylthioethyl)trimethylammonium iodide | CHEMBL139908 | CHEMBL148530 | [2-(butanoylsulfanyl)ethyl]trimethylazanium iodide | butyrylthiocholine | butyrylthiocholine chloride
Type:
Small organic molecule
Emp. Form.:
C9H20NOS
Mol. Mass.:
190.326
SMILES:
CCCC(=O)SCC[N+](C)(C)C
Structure:
Search PDB for entries with ligand similarity: