Reaction Details Report a problem with these data
Target
Carboxylic ester hydrolase
Ligand
BDBM198177
Substrate
n/a
Meas. Tech.
Cholinesterase Inhibition Assay
pH
7.6±n/a
Temperature
298.15±n/a K
IC50
4.5695e+5± 3e+1 nM
Comments
extracted
Citation
 Rodríguez, YA; Gutiérrez, M; Ramírez, D; Alzate-Morales, J; Bernal, CC; Güiza, FM; Romero Bohórquez, AR Novel N-allyl/propargyl tetrahydroquinolines: Synthesis via Three-component Cationic Imino Diels-Alder Reaction, Binding Prediction, and Evaluation as Cholinesterase Inhibitors. Chem Biol Drug Des 88:498-510 (2016) [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:
BDBM198177
Synonyms:
N-allyl-4-(2'-oxopyrrolidin-1'-yl)-1,2,3,4-tetrahydroquinoline (4aa)
Type:
Small organic molecule
Emp. Form.:
C16H20N2O
Mol. Mass.:
256.3428
SMILES:
C=CCN1CCC(N2CCCC2=O)c2ccccc12
Structure:
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