Reaction Details Report a problem with these data
Target
Cholinesterase
Ligand
BDBM50253231
Substrate
n/a
Meas. Tech.
ChEMBL_595209 (CHEMBL1040051)
IC50
4.3±n/a nM
Citation
 Carolan, CG; Dillon, GP; Khan, D; Ryder, SA; Gaynor, JM; Reidy, S; Marquez, JF; Jones, M; Holland, V; Gilmer, JF Isosorbide-2-benzyl carbamate-5-salicylate, a peripheral anionic site binding subnanomolar selective butyrylcholinesterase inhibitor. J Med Chem 53:1190-9 (2010) [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:
BDBM50253231
Synonyms:
(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)hexahydrofuro[3,2-b]furan-3-yl benzoate | CHEMBL523830 | Isosorbide-2-(benzylcarbamate)-5-benzoate
Type:
Small organic molecule
Emp. Form.:
C21H21NO6
Mol. Mass.:
383.3945
SMILES:
O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)OC(=O)c1ccccc1 |r|
Structure:
Search PDB for entries with ligand similarity: