Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50545323
Substrate
n/a
Meas. Tech.
ChEMBL_1994865 (CHEMBL4628760)
IC50
>100000±n/a nM
Citation
 Joubert, J; Kapp, E Discovery of 9-phenylacridinediones as highly selective butyrylcholinesterase inhibitors through structure-based virtual screening. Bioorg Med Chem Lett 30:0 (2020) [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:
BDBM50545323
Synonyms:
CHEMBL4649753
Type:
Small organic molecule
Emp. Form.:
C27H27NO6S
Mol. Mass.:
493.571
SMILES:
COc1cc(ccc1OS(=O)(=O)c1ccc(C)cc1)C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 |c:31,t:22|
Structure:
Search PDB for entries with ligand similarity: