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Ligand

NameCHEMBL115277
Molecular formulaC25H28O8
IUPAC name[2-[(1S)-1-acetyloxy-3-methylbutyl]-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] acetate
Molecular weight456.491
Hydrogen bond acceptor8
Hydrogen bond donor0
XlogP4.4
SynonymsBDBM50281513
Acetic acid 9-((S)-1-acetoxy-3-methyl-butyl)-8-methoxy-3-methyl-7-oxo-5H,7H-6,12-dioxa-dibenzo[a,d]cycloocten-1-yl ester
Inchi KeyCKZIYLVZONHALO-FQEVSTJZSA-N
Inchi IDInChI=1S/C25H28O8/c1-13(2)9-20(31-15(4)26)18-7-8-19-22(24(18)29-6)25(28)30-12-17-10-14(3)11-21(23(17)33-19)32-16(5)27/h7-8,10-11,13,20H,9,12H2,1-6H3/t20-/m0/s1
PubChem CID44342185
ChEMBLCHEMBL115277
IUPHARN/A
BindingDB50281513
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
44555Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388

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