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Target
Cholinesterase
Ligand
BDBM50599319
Substrate
n/a
Meas. Tech.
ChEMBL_2229675 (CHEMBL5143188)
IC50
1030±n/a nM
Citation
 Hendra, R; Salib, MN; Molinski, TF Spiroisoxazoline Inhibitors of Acetylcholinesterase from  J Nat Prod 85:2207-2216 (2022) [PubMed] 
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:
BDBM50599319
Synonyms:
Aplysamine-2 | CHEMBL2062972
Type:
Small organic molecule
Emp. Form.:
C23H28Br3N3O4
Mol. Mass.:
650.198
SMILES:
COc1ccc(C\C(=N/O)C(=O)NCCc2cc(Br)c(OCCCN(C)C)c(Br)c2)cc1Br
Structure:
Search PDB for entries with ligand similarity: