Reaction Details  Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50599314
Substrate
n/a
Meas. Tech.
ChEMBL_2229674 (CHEMBL5143187)
IC50
3320±n/a nM
Citation
 Hendra, R; Salib, MN; Molinski, TF Spiroisoxazoline Inhibitors of Acetylcholinesterase from  J Nat Prod 85:2207-2216 (2022) [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:
BDBM50599314
Synonyms:
CHEMBL5182821
Type:
Small organic molecule
Emp. Form.:
C10H10Br2N2O4
Mol. Mass.:
382.005
SMILES:
COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(N)=O)C=C1Br |r,c:2,9,16|
Structure:
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