Reaction Details Report a problem with these data
Target
Cholinesterase
Ligand
BDBM50465096
Substrate
n/a
Meas. Tech.
ChEMBL_1784116 (CHEMBL4255633)
IC50
290±n/a nM
Citation
 Jiang, XY; Chen, TK; Zhou, JT; He, SY; Yang, HY; Chen, Y; Qu, W; Feng, F; Sun, HP Dual GSK-3?/AChE Inhibitors as a New Strategy for Multitargeting Anti-Alzheimer's Disease Drug Discovery. ACS Med Chem Lett 9:171-176 (2018) [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:
BDBM50465096
Synonyms:
CHEMBL4293418
Type:
Small organic molecule
Emp. Form.:
C30H31ClN6O3S
Mol. Mass.:
591.124
SMILES:
COc1nc(sc1C(=O)NCCCNc1c2CCCCc2nc2cc(Cl)ccc12)-c1ccnc(NC(=O)C2CC2)c1
Structure:
Search PDB for entries with ligand similarity: