Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50292344
Substrate
n/a
Meas. Tech.
ChEMBL_548684 (CHEMBL1027594)
IC50
2.25E5±n/a nM
Citation
 Mroue, MA; Euler, KL; Ghuman, MA; Alam, M Indole Alkaloids of Haplophyton crooksii1 J Nat Prod 59:890-893 (1996)    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:
BDBM50292344
Synonyms:
CHEMBL509289 | haplophytine
Type:
Small organic molecule
Emp. Form.:
C37H40N4O7
Mol. Mass.:
652.7361
SMILES:
COc1c2N(C)[C@@H]3C=C[C@]45CC(=O)O[C@@]44N(CC[C@@]34c2cc(c1OC)[C@@]12CCN(C)[C@]3(CCC(=O)N3c3c(O)cccc13)C2=O)CCC5 |r,c:7,TLB:44:43:28.27.26:35.42.36|
Structure:
Search PDB for entries with ligand similarity: