Reaction Details  Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50537210
Substrate
n/a
Meas. Tech.
ChEMBL_1935994 (CHEMBL4481753)
IC50
68300±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:
BDBM50537210
Synonyms:
CHEMBL4556664
Type:
Small organic molecule
Emp. Form.:
C31H26O10
Mol. Mass.:
558.5321
SMILES:
COc1cc(O)c(C(C)=O)c(c1)-c1c(C)cc(O)c2oc3c(O)cc(C)c(-c4cc(OC)cc(O)c4C(O)=O)c3c12 |(26.02,-34.9,;26.03,-33.36,;27.37,-32.6,;28.7,-33.38,;30.05,-32.61,;31.37,-33.39,;30.05,-31.08,;31.38,-30.31,;32.71,-31.09,;31.38,-28.78,;28.73,-30.31,;27.38,-31.07,;28.69,-26.76,;30.22,-26.93,;31.54,-27.69,;31.12,-25.68,;30.5,-24.29,;31.41,-23.04,;28.98,-24.12,;28.08,-22.88,;26.61,-23.35,;25.28,-22.58,;25.27,-21.04,;23.95,-23.35,;23.95,-24.91,;22.62,-25.68,;25.28,-25.66,;25.28,-27.25,;26.66,-28.04,;26.67,-29.63,;26.65,-31.22,;25.27,-32,;25.29,-30.44,;23.9,-29.64,;22.52,-30.44,;23.9,-28.05,;22.52,-27.26,;21.14,-28.06,;23.58,-26.17,;26.61,-24.89,;28.08,-25.36,)|
Structure:
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