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Target
Cholinesterase
Ligand
BDBM50246979
Substrate
n/a
Meas. Tech.
ChEMBL_1677307 (CHEMBL4027450)
IC50
4.9±n/a nM
Citation
 Ko?ak, U; Brus, B; Knez, D; ?akelj, S; Trontelj, J; Pi?lar, A; ?ink, R; Juki?, M; ?ivin, M; Podkowa, A; Nachon, F; Brazzolotto, X; Stojan, J; Kos, J; Coquelle, N; Sa?at, K; Colletier, JP; Gobec, S The Magic of Crystal Structure-Based Inhibitor Optimization: Development of a Butyrylcholinesterase Inhibitor with Picomolar Affinity and in Vivo Activity. J Med Chem 61:119-139 (2018) [PubMed]  Article 
Target
Name:
Cholinesterase
Synonyms:
Acylcholine acylhydrolase | BCHE | Butyrylcholine esterase (BChE) | Butyrylcholinesterase (BChE) | Butyrylcholinesterase (BuChE) | CHE1 | CHLE_HUMAN | Choline esterase II | Cholinesterases | Cholinesterases; ACHE & BCHE | Pseudocholinesterase
Type:
Homotetramer
Mol. Mass.:
68422.27
Organism:
Homo sapiens (Human)
Description:
P06276
Residue:
602
Sequence:
MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL
  
Inhibitor
Name:
BDBM50246979
Synonyms:
CHEMBL4105611 | US20230331674, Table 1.1
Type:
Small organic molecule
Emp. Form.:
C26H32N2O3S
Mol. Mass.:
452.609
SMILES:
COCCN(CC1CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1
Structure:
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