Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50599320
Substrate
n/a
Meas. Tech.
ChEMBL_2229674 (CHEMBL5143187)
IC50
5400±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:
Electrophorus electricus (Electric eel)
Description:
n/a
Residue:
633
Sequence:
MKILDALLFPVIFIMFFIHLSIAQTDPELTIMTRLGQVQGTRLPVPDRSHVIAFLGIPFAEPPLGKMRFKPPEPKKPWNDVFDARDYPSACYQYVDTSYPGFSGTEMWNPNRMMSEDCLYLNVWVPATPRPHNLTVMVWIYGGGFYSGSSSLDVYDGRYLAHSEKVVVVSMNYRVSAFGFLALNGSAEAPGNVGLLDQRLALQWVQDNIHFFGGNPKQVTIFGESAGAASVGMHLLSPDSRPKFTRAILQSGVPNGPWRTVSFDEARRRAIKLGRLVGCPDGNDTDLIDCLRSKQPQDLIDQEWLVLPFSGLFRFSFVPVIDGVVFPDTPEAMLNSGNFKDTQILLGVNQNEGSYFLIYGAPGFSKDNESLITREDFLQGVKMSVPHANEIGLEAVILQYTDWMDEDNPIKNREAMDDIVGDHNVVCPLQHFAKMYAQYSILQGQTGTASQGNLGWGNSGSASNSGNSQVSVYLYMFDHRASNLVWPEWMGVIHGYEIEFVFGLPLEKRLNYTLEEEKLSRRMMKYWANFARTGNPNINVDGSIDSRRRWPVFTSTEQKHVGLNTDSLKVHKGLKSQFCALWNRFLPRLLNVTENIDDAERQWKAEFHRWSSYMMHWKNQFDHYSKQERCTNL
  
Inhibitor
Name:
BDBM50599320
Synonyms:
PURPUREAMINE I | Purpuramine-1 | Purpureamine I
Type:
Small organic molecule
Emp. Form.:
C22H26Br3N3O4
Mol. Mass.:
636.172
SMILES:
CNCCCOc1c(Br)cc(CCNC(=O)C(\Cc2ccc(OC)c(Br)c2)=N\O)cc1Br
Structure:
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