Target
Cholinesterase
Ligand
BDBM22854
Substrate
BDBM8978
Meas. Tech.
Enzyme Inhibition Assay
Ki
3100±n/a nM
Citation
 Hyatt, JLWadkins, RMTsurkan, LHicks, LDHatfield, MJEdwards, CCRoss, CRCantalupo, SACrundwell, GDanks, MKGuy, RKPotter, PM Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1. J Med Chem 50:5727-34 (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:
BDBM22854
Synonyms:
1,2-Dione-Based Compound, 11 | 5,6-dinitro-1,2-dihydroacenaphthylenedione
Type:
Small organic molecule
Emp. Form.:
C12H4N2O6
Mol. Mass.:
272.17
SMILES:
[O-][N+](=O)c1ccc2c3c(ccc([N+]([O-])=O)c13)c(=O)c2=O
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: