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Target
Cholinesterase
Ligand
BDBM50051842
Substrate
n/a
Meas. Tech.
ChEMBL_2069107 (CHEMBL4724360)
IC50
7400±n/a nM
Citation
 Zhou, Y; Lu, X; Du, C; Liu, Y; Wang, Y; Hong, KH; Chen, Y; Sun, H Novel BuChE-IDO1 inhibitors from sertaconazole: Virtual screening, chemical optimization and molecular modeling studies. Bioorg Med Chem Lett 34:0 (2021) [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:
BDBM50051842
Synonyms:
CHEBI:83682 | Demofix | Ertaczo | Sertaconazole
Type:
Small organic molecule
Emp. Form.:
C20H15Cl3N2OS
Mol. Mass.:
437.77
SMILES:
Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
Structure:
Search PDB for entries with ligand similarity: