Reaction Details  Report a problem with these data
Target
Cholinesterase
Ligand
BDBM50564589
Substrate
n/a
Meas. Tech.
ChEMBL_2088339 (CHEMBL4769602)
Ki
182±n/a nM
Citation
 Bortolami, M; Pandolfi, F; De Vita, D; Carafa, C; Messore, A; Di Santo, R; Feroci, M; Costi, R; Chiarotto, I; Bagetta, D; Alcaro, S; Colone, M; Stringaro, A; Scipione, L New deferiprone derivatives as multi-functional cholinesterase inhibitors: design, synthesis and in vitro evaluation. Eur J Med Chem 198:0 (2020) [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:
BDBM50564589
Synonyms:
CHEMBL4783436
Type:
Small organic molecule
Emp. Form.:
C24H29N3O2
Mol. Mass.:
391.506
SMILES:
Cc1c(OCc2ccccc2)c(=O)ccn1CCCCCCNc1ccccn1
Structure:
Search PDB for entries with ligand similarity: