Reaction Details Report a problem with these data
Target
Cholinesterase
Ligand
BDBM50128545
Substrate
n/a
Meas. Tech.
ChEMBL_1524230 (CHEMBL3631600)
IC50
3640±n/a nM
Citation
 Wang, C; Wu, Z; Cai, H; Xu, S; Liu, J; Jiang, J; Yao, H; Wu, X; Xu, J Design, synthesis, biological evaluation and docking study of 4-isochromanone hybrids bearing N-benzyl pyridinium moiety as dual binding site acetylcholinesterase inhibitors. Bioorg Med Chem Lett 25:5212-6 (2015) [PubMed]  Article 
Target
Name:
Cholinesterase
Synonyms:
BCHE | Butyrylcholinesterase (BuChE) | CHLE_HORSE | Cholinesterase
Type:
Enzyme
Mol. Mass.:
65643.35
Organism:
Equus caballus (Horse)
Description:
P81908
Residue:
574
Sequence:
EEDIIITTKNGKVRGMNLPVLGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSNIWNATKYANSCYQNTDQSFPGFLGSEMWNPNTELSEDCLYLNVWIPAPKPKNATVMIWIYGGGFQTGTSSLPVYDGKFLARVERVIVVSMNYRVGALGFLALSENPEAPGNMGLFDQQLALQWVQKNIAAFGGNPRSVTLFGESAGAASVSLHLLSPRSQPLFTRAILQSGSSNAPWAVTSLYEARNRTLTLAKRMGCSRDNETEMIKCLRDKDPQEILLNEVFVVPYDTLLSVNFGPTVDGDFLTDMPDTLLQLGQFKRTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPRVSEFGRESILFHYMDWLDDQRAENYREALDDVVGDYNIICPALEFTRKFSELGNDAFFYYFEHRSTKLPWPEWMGVMHGYEIEFVFGLPLERRVNYTRAEEILSRSIMKRWANFAKYGNPNGTQNNSTRWPVFKSTEQKYLTLNTESPKVYTKLRAQQCRFWTLFFPKVLELTGNIDEAEREWKAGFHRWNNYMMDWKNQFNDYTSKKESCSDF
  
Inhibitor
Name:
BDBM50128545
Synonyms:
CHEMBL3628621
Type:
Small organic molecule
Emp. Form.:
C24H21BrClNO4
Mol. Mass.:
502.785
SMILES:
[Br-].COc1ccc2C(=O)\C(OCc2c1OC)=C\c1cc[n+](Cc2ccccc2Cl)cc1
Structure:
Search PDB for entries with ligand similarity: