Reaction Details Report a problem with these data
Target
Cholinesterase
Ligand
BDBM50241350
Substrate
n/a
Meas. Tech.
ChEMBL_630612 (CHEMBL1108326)
IC50
5030±n/a nM
Citation
 Soriano, E; Samadi, A; Chioua, M; de los Ríos, C; Marco-Contelles, J Molecular modelling, synthesis and acetylcholinesterase inhibition of ethyl 5-amino-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate. Bioorg Med Chem Lett 20:2950-3 (2010) [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:
BDBM50241350
Synonyms:
5-Amino-2-methyl-4-phenyl-6,7,8,9-tetrahydro-benzo[b][1,8]naphthyridine-3-carboxylic acid ethyl ester | CHEMBL253386 | ethyl 5-amino-2-methyl-4-phenyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate
Type:
Small organic molecule
Emp. Form.:
C22H23N3O2
Mol. Mass.:
361.4369
SMILES:
CCOC(=O)c1c(C)nc2nc3CCCCc3c(N)c2c1-c1ccccc1
Structure:
Search PDB for entries with ligand similarity: