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Ligand

NameCHEMBL410157
Molecular formulaC29H31F3N2O4
IUPAC nameethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]pyridin-2-yl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate
Molecular weight528.572
Hydrogen bond acceptor8
Hydrogen bond donor0
XlogP5.5
SynonymsBDBM50222030
(1R,3aR,4aS,8aS,9S,9aS)-decahydro-1-methyl-3-oxo-9-[(1E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-furo[3,4-g]isoquinoline-6(3H)-carboxylic acid ethyl ester
Inchi KeyAMIBKXTXGGNEFX-DDBJRRRUSA-N
Inchi IDInChI=1S/C29H31F3N2O4/c1-3-37-28(36)34-12-11-23-20(16-34)14-25-26(17(2)38-27(25)35)24(23)10-9-22-8-7-19(15-33-22)18-5-4-6-21(13-18)29(30,31)32/h4-10,13,15,17,20,23-26H,3,11-12,14,16H2,1-2H3/b10-9+/t17-,20-,23-,24+,25-,26+/m1/s1
PubChem CID23631187
ChEMBLCHEMBL410157
IUPHARN/A
BindingDB50222030
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This 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
8913Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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