Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50373877
Substrate
n/a
Meas. Tech.
ChEMBL_1360668 (CHEMBL3282826)
pH
8.25±n/a
Ki
330000±n/a nM
Comments
extracted
Citation
 Alspach, JD; Ingraham, LL Inhibition of acetylcholinesterase by thiamine. A structure-function study. J Med Chem 20:161-4 (1977) [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:
BDBM50373877
Synonyms:
Betaxin | CA inhibitor, 3 | THIAMINE (VIT B1) | ThOH | Thiamine | Vitamin B 1
Type:
Small organic molecule
Emp. Form.:
C12H17N4OS
Mol. Mass.:
265.354
SMILES:
Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N
Structure:
Search PDB for entries with ligand similarity: