Reaction Details Report a problem with these data
Target
Cholinesterase
Ligand
BDBM50439088
Substrate
n/a
Meas. Tech.
ChEMBL_980089 (CHEMBL2423526)
IC50
3580±n/a nM
Citation
 Basiri, A; Murugaiyah, V; Osman, H; Kumar, RS; Kia, Y; Awang, KB; Ali, MA An expedient, ionic liquid mediated multi-component synthesis of novel piperidone grafted cholinesterase enzymes inhibitors and their molecular modeling study. Eur J Med Chem 67:221-9 (2013) [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:
BDBM50439088
Synonyms:
CHEMBL2417673
Type:
Small organic molecule
Emp. Form.:
C28H34N4OS
Mol. Mass.:
474.661
SMILES:
Cc1ccc(C=C2CN(CCN3CCOCC3)CC3C(NC(=S)N=C23)c2ccc(C)cc2)cc1 |w:5.4,t:24|
Structure:
Search PDB for entries with ligand similarity: