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Target
Cholinesterase
Ligand
BDBM50554314
Substrate
n/a
Meas. Tech.
ChEMBL_2048981 (CHEMBL4703680)
Ki
5200±n/a nM
Citation
 Miles, JA; Kapure, JS; Deora, GS; Courageux, C; Igert, A; Dias, J; McGeary, RP; Brazzolotto, X; Ross, BP Rapid discovery of a selective butyrylcholinesterase inhibitor using structure-based virtual screening. Bioorg Med Chem Lett 30:0 (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:
BDBM50554314
Synonyms:
CHEMBL4764997
Type:
Small organic molecule
Emp. Form.:
C28H27N3O2
Mol. Mass.:
437.5329
SMILES:
COc1ccc(cc1)-c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2n1
Structure:
Search PDB for entries with ligand similarity: