Reaction Details  Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50537211
Substrate
n/a
Meas. Tech.
ChEMBL_1935994 (CHEMBL4481753)
IC50
15500±n/a nM
Citation
 Yang, CL; Wu, HM; Liu, CL; Zhang, X; Guo, ZK; Chen, Y; Liu, F; Liang, Y; Jiao, RH; Tan, RX; Ge, HM Bialternacins A-F, Aromatic Polyketide Dimers from an Endophytic Alternaria sp. J Nat Prod 82:792-797 (2019) [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:
BDBM50537211
Synonyms:
CHEMBL4571704
Type:
Small organic molecule
Emp. Form.:
C30H24O12
Mol. Mass.:
576.5044
SMILES:
COc1cc(O)c2C(=O)OC3(C)C=C(O)C(=O)C(=C3c2c1)c1c(O)c(O)cc(C)c1-c1cc(OC)cc(O)c1C(O)=O |c:17,t:12,(48.21,-31.33,;46.86,-30.54,;45.5,-31.33,;45.5,-32.83,;44.19,-33.58,;44.19,-35.15,;42.86,-32.81,;41.55,-33.57,;41.55,-35.13,;40.23,-32.81,;40.23,-31.31,;38.91,-32.07,;38.91,-30.54,;38.91,-28.99,;37.58,-28.22,;40.24,-28.22,;40.24,-26.68,;41.57,-28.98,;41.57,-30.54,;42.89,-31.3,;44.2,-30.57,;44.09,-27.53,;45.43,-28.3,;45.43,-29.83,;46.76,-27.53,;48.09,-28.3,;46.76,-26,;45.43,-25.23,;45.43,-23.68,;44.09,-26.01,;41.96,-24.78,;40.56,-25.58,;39.18,-24.78,;37.83,-25.57,;36.51,-24.8,;39.18,-23.19,;40.56,-22.39,;40.56,-20.84,;41.94,-23.19,;43.29,-22.41,;44.62,-23.18,;43.29,-20.86,)|
Structure:
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