Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50158534
Substrate
n/a
Meas. Tech.
ChEMBL_1564345 (CHEMBL3784772)
IC50
216500±n/a nM
Citation
 Telpoukhovskaia, MA; Patrick, BO; Rodríguez-Rodríguez, C; Orvig, C In silico to in vitro screening of hydroxypyridinones as acetylcholinesterase inhibitors. Bioorg Med Chem Lett 26:1624-8 (2016) [PubMed]  Article 
Target
Name:
Acetylcholinesterase
Synonyms:
ACES_ELEEL | Acetylcholinesterase (AChE) | Acetylcholinesterase (EeAChE) | ache
Type:
Enzyme
Mol. Mass.:
71812.79
Organism:
Electrophorus electricus (Electric eel)
Description:
n/a
Residue:
633
Sequence:
MKILDALLFPVIFIMFFIHLSIAQTDPELTIMTRLGQVQGTRLPVPDRSHVIAFLGIPFAEPPLGKMRFKPPEPKKPWNDVFDARDYPSACYQYVDTSYPGFSGTEMWNPNRMMSEDCLYLNVWVPATPRPHNLTVMVWIYGGGFYSGSSSLDVYDGRYLAHSEKVVVVSMNYRVSAFGFLALNGSAEAPGNVGLLDQRLALQWVQDNIHFFGGNPKQVTIFGESAGAASVGMHLLSPDSRPKFTRAILQSGVPNGPWRTVSFDEARRRAIKLGRLVGCPDGNDTDLIDCLRSKQPQDLIDQEWLVLPFSGLFRFSFVPVIDGVVFPDTPEAMLNSGNFKDTQILLGVNQNEGSYFLIYGAPGFSKDNESLITREDFLQGVKMSVPHANEIGLEAVILQYTDWMDEDNPIKNREAMDDIVGDHNVVCPLQHFAKMYAQYSILQGQTGTASQGNLGWGNSGSASNSGNSQVSVYLYMFDHRASNLVWPEWMGVIHGYEIEFVFGLPLEKRLNYTLEEEKLSRRMMKYWANFARTGNPNINVDGSIDSRRRWPVFTSTEQKHVGLNTDSLKVHKGLKSQFCALWNRFLPRLLNVTENIDDAERQWKAEFHRWSSYMMHWKNQFDHYSKQERCTNL
  
Inhibitor
Name:
BDBM50158534
Synonyms:
CHEMBL3781763
Type:
Small organic molecule
Emp. Form.:
C22H22N2O4
Mol. Mass.:
378.4211
SMILES:
CN(C)C(=O)Oc1ccc(COc2c(C)n(ccc2=O)-c2ccccc2)cc1
Structure:
Search PDB for entries with ligand similarity: