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Ligand

NameCHEMBL219282
Molecular formulaC27H31NO3
IUPAC name(1R,3aR,4aR,6R,8aR,9S,9aS)-6-hydroxy-1-methyl-9-[(E)-2-[5-(3-methylphenyl)pyridin-2-yl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
Molecular weight417.549
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP4.8
Synonyms(3R,3aS,4S,4aR,7R,8aR,9aR)-decahydro-7-hydroxy-3-methyl-4-[(E)-2-[5-(3-methylphenyl)-2-pyridinyl]ethenyl]naphtho[2,3-c]furan-1(3H)-one
BDBM50202075
Inchi KeyBXKJXBVYRJWKOJ-XDSVWOTKSA-N
Inchi IDInChI=1S/C27H31NO3/c1-16-4-3-5-18(12-16)19-6-7-21(28-15-19)8-10-24-23-11-9-22(29)13-20(23)14-25-26(24)17(2)31-27(25)30/h3-8,10,12,15,17,20,22-26,29H,9,11,13-14H2,1-2H3/b10-8+/t17-,20+,22-,23-,24+,25-,26+/m1/s1
PubChem CID44418844
ChEMBLCHEMBL219282
IUPHARN/A
BindingDB50202075
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
35157Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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