Reaction Details Report a problem with these data
Target
Carboxylic ester hydrolase
Ligand
BDBM8960
Substrate
n/a
Meas. Tech.
AChE and BChE Inhibition Activity
pH
8±n/a
IC50
8.41e+3± 381 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:
BDBM8960
Synonyms:
(+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-indan-1-one | 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one | Aricept | Aricept odt | CHEMBL1678 | CHEMBL2337271 | CHEMBL502 | DONEPEZIL HYDROCHLORIDE | Donepezil | Donepzil | E2020 | US8999994, Donepezil | US9346818, DPH | US9586925, Donepezil | US9663465, Donepezil
Type:
Small organic molecule
Emp. Form.:
C24H29NO3
Mol. Mass.:
379.492
SMILES:
COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC