Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM258431
Substrate
n/a
Meas. Tech.
Ellman Assay
pH
8±n/a
IC50
6630±400 nM
Comments
extracted
Citation
 Laskin, JD; Heindel, ND; Heck, DE; Lacey, CJ; Young, SC Augmenting moieties for anti-inflammatory compounds US Patent  US9512068 Publication Date 12/6/2016 
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:
BDBM258431
Synonyms:
US9512068, NDH4615
Type:
Small organic molecule
Emp. Form.:
C27H31ClN2O5
Mol. Mass.:
498.998
SMILES:
COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCC(=O)OCCC(C)(C)C)c2c1
Structure:
Search PDB for entries with ligand similarity: