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Ligand

NameCHEMBL2012502
Molecular formulaC26H31NO3
IUPAC name(3R,3aR,4S,5R,6S,7aS)-5-ethyl-7a-hydroxy-3,6-dimethyl-4-[(E)-2-[5-(3-methylphenyl)pyridin-2-yl]ethenyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
Molecular weight405.538
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP5.4
SynonymsBDBM50380016
Inchi KeyAJEAEIBHWRWPPJ-DCKFHVCFSA-N
Inchi IDInChI=1S/C26H31NO3/c1-5-22-17(3)14-26(29)24(18(4)30-25(26)28)23(22)12-11-21-10-9-20(15-27-21)19-8-6-7-16(2)13-19/h6-13,15,17-18,22-24,29H,5,14H2,1-4H3/b12-11+/t17-,18+,22+,23-,24-,26-/m0/s1
PubChem CID70685280
ChEMBLCHEMBL2012502
IUPHARN/A
BindingDB50380016
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
6826Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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