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Ligand

NameCHEMBL244484
Molecular formulaC28H31FN2O4
IUPAC nameethyl (4aS,5S,5aS,6R,8aR,9aS)-5-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-6-methyl-8-oxo-2,3,4,4a,5,5a,6,8a,9,9a-decahydrofuro[3,4-g]quinoline-1-carboxylate
Molecular weight478.564
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP4.8
SynonymsBDBM50222029
ethyl (4aS,5S,5aS,6R,8aR,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-decahydro-6-methyl-8-oxofuro[3,4-g]quinoline-1(2H)-carboxylate
Inchi KeyBFBXRAKKVQFSOB-IXOSIACLSA-N
Inchi IDInChI=1S/C28H31FN2O4/c1-3-34-28(33)31-13-5-8-22-23(26-17(2)35-27(32)24(26)15-25(22)31)12-11-21-10-9-19(16-30-21)18-6-4-7-20(29)14-18/h4,6-7,9-12,14,16-17,22-26H,3,5,8,13,15H2,1-2H3/b12-11+/t17-,22+,23+,24-,25+,26+/m1/s1
PubChem CID23631554
ChEMBLCHEMBL244484
IUPHARN/A
BindingDB50222029
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
22155Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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