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Target
Cholinesterase
Ligand
BDBM50016392
Substrate
n/a
Meas. Tech.
ChEMBL_1347524 (CHEMBL3268689)
IC50
>20000±n/a nM
Citation
 Vitorovic-Todorovic, MD; Koukoulitsa, C; Juranic, IO; Mandic, LM; Drakulic, BJ Structural modifications of 4-aryl-4-oxo-2-aminylbutanamides and their acetyl- and butyrylcholinesterase inhibitory activity. Investigation of AChE-ligand interactions by docking calculations and molecular dynamics simulations. Eur J Med Chem 81:158-75 (2014) [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:
BDBM50016392
Synonyms:
CHEMBL3264345
Type:
Small organic molecule
Emp. Form.:
C25H36N2O2
Mol. Mass.:
396.5655
SMILES:
O=C(NC1CCCCC1)C(CC(=O)c1cccc2CCCCc12)N1CCCCC1
Structure:
Search PDB for entries with ligand similarity: