Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50599322
Substrate
n/a
Meas. Tech.
ChEMBL_2229674 (CHEMBL5143187)
IC50
1180±n/a nM
Citation
 Hendra, R; Salib, MN; Molinski, TF Spiroisoxazoline Inhibitors of Acetylcholinesterase from  J Nat Prod 85:2207-2216 (2022) [PubMed] 
Target
Name:
Acetylcholinesterase
Synonyms:
ACES_ELEEL | Acetylcholinesterase (AChE) | Acetylcholinesterase (EeAChE) | ache
Type:
Enzyme
Mol. Mass.:
71812.79
Organism:
Electric eel
Description:
n/a
Residue:
633
Sequence:
MKILDALLFPVIFIMFFIHLSIAQTDPELTIMTRLGQVQGTRLPVPDRSHVIAFLGIPFAEPPLGKMRFKPPEPKKPWNDVFDARDYPSACYQYVDTSYPGFSGTEMWNPNRMMSEDCLYLNVWVPATPRPHNLTVMVWIYGGGFYSGSSSLDVYDGRYLAHSEKVVVVSMNYRVSAFGFLALNGSAEAPGNVGLLDQRLALQWVQDNIHFFGGNPKQVTIFGESAGAASVGMHLLSPDSRPKFTRAILQSGVPNGPWRTVSFDEARRRAIKLGRLVGCPDGNDTDLIDCLRSKQPQDLIDQEWLVLPFSGLFRFSFVPVIDGVVFPDTPEAMLNSGNFKDTQILLGVNQNEGSYFLIYGAPGFSKDNESLITREDFLQGVKMSVPHANEIGLEAVILQYTDWMDEDNPIKNREAMDDIVGDHNVVCPLQHFAKMYAQYSILQGQTGTASQGNLGWGNSGSASNSGNSQVSVYLYMFDHRASNLVWPEWMGVIHGYEIEFVFGLPLEKRLNYTLEEEKLSRRMMKYWANFARTGNPNINVDGSIDSRRRWPVFTSTEQKHVGLNTDSLKVHKGLKSQFCALWNRFLPRLLNVTENIDDAERQWKAEFHRWSSYMMHWKNQFDHYSKQERCTNL
  
Inhibitor
Name:
BDBM50599322
Synonyms:
CHEMBL5206414
Type:
Small organic molecule
Emp. Form.:
C17H22BrNO3
Mol. Mass.:
368.265
SMILES:
Br.[H][C@]12C[C@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13 |r,c:5|
Structure:
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