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Ligand

NameCHEMBL244299
Molecular formulaC29H31FN2O3
IUPAC name(1R,3aR,4aS,8aS,9S,9aS)-6-(cyclopropanecarbonyl)-9-[(E)-2-[5-(2-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
Molecular weight474.576
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP4.4
Synonyms1R,3aR,4aS,8aS,9S,9aS)-6-(cyclopropylcarbonyl)-9-[(e)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-decahydro-1-methylfuro-[3,4-g]isoquinolin-3(1H)-one
BDBM50222017
Inchi KeyBZGUNGVHGQNCIA-QQCNDWJYSA-N
Inchi IDInChI=1S/C29H31FN2O3/c1-17-27-24(11-10-21-9-8-19(15-31-21)23-4-2-3-5-26(23)30)22-12-13-32(28(33)18-6-7-18)16-20(22)14-25(27)29(34)35-17/h2-5,8-11,15,17-18,20,22,24-25,27H,6-7,12-14,16H2,1H3/b11-10+/t17-,20-,22-,24+,25-,27+/m1/s1
PubChem CID23631811
ChEMBLCHEMBL244299
IUPHARN/A
BindingDB50222017
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
36434Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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