Reaction Details  Report a problem with these data
Target
Cholinesterase
Ligand
BDBM50574181
Substrate
n/a
Meas. Tech.
ChEMBL_2121957 (CHEMBL4831104)
IC50
1920±n/a nM
Citation
 Wichur, T; Gody?, J; Góral, I; Latacz, G; Bucki, A; Siwek, A; G?uch-Lutwin, M; Mordyl, B; ?niecikowska, J; Walczak, M; Knez, D; Juki?, M; Sa?at, K; Gobec, S; Ko?aczkowski, M; Malawska, B; Brazzolotto, X; Wi?ckowska, A Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT Eur J Med Chem 225:0 (2021) [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:
BDBM50574181
Synonyms:
CHEMBL4846931
Type:
Small organic molecule
Emp. Form.:
C25H24N2O5S
Mol. Mass.:
464.533
SMILES:
CC(=O)Oc1ccc(CNCCOc2cccc3n(ccc23)S(=O)(=O)c2ccccc2)cc1
Structure:
Search PDB for entries with ligand similarity: