Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50381146
Substrate
n/a
Meas. Tech.
ChEMBL_814273 (CHEMBL2019370)
IC50
14900±n/a nM
Citation
 Chen, Y; Fang, L; Peng, S; Liao, H; Lehmann, J; Zhang, Y Discovery of a novel acetylcholinesterase inhibitor by structure-based virtual screening techniques. Bioorg Med Chem Lett 22:3181-7 (2012) [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:
BDBM50381146
Synonyms:
CHEMBL2018206
Type:
Small organic molecule
Emp. Form.:
C24H20N2O5
Mol. Mass.:
416.426
SMILES:
Cc1cccc(OCC(=O)Nc2cccc(Oc3ccc4C(=O)NC(=O)c4c3)c2)c1C
Structure:
Search PDB for entries with ligand similarity: