Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50090183
Substrate
n/a
Meas. Tech.
ChEMBL_1497677 (CHEMBL3583257)
IC50
26400±n/a nM
Citation
 Yang, XW; Li, MM; Liu, X; Ferreira, D; Ding, Y; Zhang, JJ; Liao, Y; Qin, HB; Xu, G Polycyclic Polyprenylated Acylphloroglucinol Congeners Possessing Diverse Structures from Hypericum henryi. J Nat Prod 78:885-95 (2015) [PubMed]  Article 
Target
Name:
Acetylcholinesterase
Synonyms:
ACES_HUMAN | ACHE | Acetylcholinesterase (AChE) | Acetylcholinesterase (human AChE)
Type:
Enzyme
Mol. Mass.:
67792.70
Organism:
Homo sapiens (Human)
Description:
P22303
Residue:
614
Sequence:
MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL
  
Inhibitor
Name:
BDBM50090183
Synonyms:
CHEMBL3581576
Type:
Small organic molecule
Emp. Form.:
C33H42O5
Mol. Mass.:
518.6836
SMILES:
[H][C@@]12[#6][C@@]3([#6]\[#6]=[#6](\[#6])-[#6])[#6](=O)C4([#6]-[#6@H](-[#6](-[#6])-[#6])C([#6])([#6])[#6@H](-[#8])[C@@]14[H])[#6](=O)[C@]([#6](=O)-c1ccccc1)([#6]3=O)C2([#6])[#6] |r,TLB:12:11:35:37.1.2,10:9:35:37.1.2,9:3:37:24.11.22,9:11:37:3.35.2,25:24:37:3.35.2,25:24:3.9.35:37.1.22,25:24:35:37.1.2,22:1:35:24.9.11,THB:4:3:37:24.11.22,36:35:37:24.11.22,22:11:35:37.1.2,20:22:37:3.35.2|
Structure:
Search PDB for entries with ligand similarity: