Reaction Details Report a problem with these data
Target
Carboxylic ester hydrolase
Ligand
BDBM175408
Substrate
n/a
Meas. Tech.
AChE and BChE Inhibition Activity
pH
8±n/a
IC50
4.53e+4± 2581 nM
Comments
extracted
Citation
Hameed, A; Zehra, ST; Abbas, S; Nisa, RU; Mahmood, T; Ayub, K; Al-Rashida, M; Bajorath, J; Khan, KM; Iqbal, J One-pot synthesis of tetrazole-1,2,5,6-tetrahydronicotinonitriles and cholinesterase inhibition: Probing the plausible reaction mechanism via computational studies. Bioorg Chem 65:38-47 (2016) [PubMed] Article
More Info.:
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:
BDBM175408
Synonyms:
2-[3-cyano-4,6-bis(4-iodophenyl)-6-methyl-1,2,5,6-tetrahydropyridin-2-ylidene]propanedinitrile (5e)
Type:
Small organic molecule
Emp. Form.:
C22H14I2N4
Mol. Mass.:
588.1823
SMILES:
[#6]C1([#6]-[#6](=[#6](C#N)\[#6](-[#7]1)=[#6](/C#N)C#N)-c1ccc(I)cc1)c1ccc(I)cc1 |t:3|