Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50251167
Substrate
n/a
Meas. Tech.
ChEMBL_531267 (CHEMBL986117)
IC50
21470±n/a nM
Citation
 Wen, H; Lin, C; Que, L; Ge, H; Ma, L; Cao, R; Wan, Y; Peng, W; Wang, Z; Song, H Synthesis and biological evaluation of helicid analogues as novel acetylcholinesterase inhibitors. Eur J Med Chem 43:166-73 (2008) [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:
BDBM50251167
Synonyms:
1-(4-(2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl) benzylidene)thiosemicarbazide | CHEMBL517342 | CHEMBL569974
Type:
Small organic molecule
Emp. Form.:
C22H27N3O10S
Mol. Mass.:
525.529
SMILES:
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=NNC(N)=S)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |r,w:13.12|
Structure:
Search PDB for entries with ligand similarity: