Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50599318
Substrate
n/a
Meas. Tech.
ChEMBL_2229674 (CHEMBL5143187)
IC50
4790±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:
BDBM50599318
Synonyms:
CHEMBL5191097
Type:
Small organic molecule
Emp. Form.:
C25H29Br4N3O7
Mol. Mass.:
803.13
SMILES:
COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCc2cc(Br)c(OCCC(C([O-])=O)[N+](C)(C)C)c(Br)c2)C=C1Br |r,c:2,9,38|
Structure:
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