Reaction Details Report a problem with these data
Target
Carboxylic ester hydrolase
Ligand
BDBM85257
Substrate
BDBM85259
Meas. Tech.
Inhibition Assay
Temperature
313.15±0 K
Ki
3.70e+3±n/a nM
Citation
 Odzak, R; Tomic, S 3-Amidoquinuclidine derivatives: synthesis of compounds and inhibition of butyrylcholinesterase. Bioorg Chem 34:90-8 (2006) [PubMed]  Article 
Target
Name:
Carboxylic ester hydrolase
Synonyms:
BuChE | Butyrlcholinesterase (BuChE) | Butyrylcholine esterase | Butyrylcholinesterase | Butyrylcholinesterase (BChE) | Butyrylcholinesterase (BuChE) | Butyrylcholinesterase (EqBuChE) | Carboxylic ester hydrolase | butyrylcholinesterase precursor
Type:
Protein
Mol. Mass.:
68842.83
Organism:
Equus caballus (Horse)
Description:
Q9N1N9
Residue:
602
Sequence:
MQSWGTIICIRILLRFLLLWVLIGNSHTEEDIIITTKNGKVRGMNLPVLGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSNIWNATKYANSCYQNTDQSFPGFLGSEMWNPNTELSEDCLYLNVWIPAPKPKNATVMIWIYGGGFQTGTSSLPVYDGKFLARVERVIVVSMNYRVGALGFLALSENPEAPGNMGLFDQQLALQWVQKNIAAFGGNPRSVTLFGESAGAASVSLHLLSPRSQPLFTRAILQSGSSNAPWAVTSLYEARNRTLTLAKRMGCSRDNETEMIKCLRDKDPQEILLNEVFVVPYDTLLSVNFGPTVDGDFLTDMPDTLLQLGQFKRTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPRVSEFGRESILFHYMDWLDDQRAENYREALDDVVGDYNIICPALEFTKKFSELGNDAFFYYFEHRSTKLPWPEWMGVMHGYEIEFVFGLPLERRVNYTKAEEILSRSIMKRWANFAKYGNPNGTQSNSTRWPVFKSTEQKYLTLNTESPKVYTKLRAQQCRFWTLFFPKVLELTGNIDEAEREWKAGFHRWNNYMMDWKNQFNDYTSKKESCSDF
  
Inhibitor
Name:
BDBM85257
Synonyms:
(R)-N-Benzyl-3-benzamidoquinuclidinium bromide, 11 | (S)-N-Benzyl-3-benzamidoquinuclidinium bromide, 12
Type:
Small organic molecule
Emp. Form.:
C21H25N2O
Mol. Mass.:
321.4355
SMILES:
O=C(NC1C[N+]2(Cc3ccccc3)CCC1CC2)c1ccccc1 |THB:2:3:14.13:17.16,(2.97,-.44,;2.97,1.1,;1.64,1.87,;.3,1.1,;.3,-.44,;-1.03,.33,;-1.03,-1.21,;.3,-1.98,;.3,-3.52,;1.64,-4.29,;2.97,-3.52,;2.97,-1.98,;1.64,-1.21,;-2.37,-.44,;-2.37,1.1,;-1.03,1.87,;-1.03,3,;-1.8,1.66,;4.3,1.87,;4.3,3.41,;5.64,4.18,;6.97,3.41,;6.97,1.87,;5.64,1.1,)|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM85259
Synonyms:
Benzoylcholine Chloride
Type:
Substrate
Emp. Form.:
C12H18NO2
Mol. Mass.:
208.2763
SMILES:
C[N+](C)(C)CCOC(=O)c1ccccc1
Structure:
Search PDB for entries with ligand similarity: