Reaction Details Report a problem with these data
Target
Cholinesterase
Ligand
BDBM50550231
Substrate
n/a
Meas. Tech.
ChEMBL_2027087 (CHEMBL4681245)
IC50
3.9±n/a nM
Citation
 Benchekroun, M; Romero, A; Egea, J; León, R; Michalska, P; Buendía, I; Jimeno, ML; Jun, D; Janockova, J; Sepsova, V; Soukup, O; Bautista-Aguilera, OM; Refouvelet, B; Ouari, O; Marco-Contelles, J; Ismaili, L The Antioxidant Additive Approach for Alzheimer's Disease Therapy: New Ferulic (Lipoic) Acid Plus Melatonin Modified Tacrines as Cholinesterases Inhibitors, Direct Antioxidants, and Nuclear Factor (Erythroid-Derived 2)-Like 2 Activators. J Med Chem 59:9967-9973 (2016) [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:
BDBM50550231
Synonyms:
CHEMBL4752488
Type:
Small organic molecule
Emp. Form.:
C41H55N5O4S2
Mol. Mass.:
746.037
SMILES:
COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCNc3c4CCCCc4nc4ccc(OC)cc34)C(=O)CCCC[C@@H]3CCSS3)c2c1 |r|
Structure:
Search PDB for entries with ligand similarity: