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Ligand

NameMSX-2
Molecular formulaC21H22N4O4
IUPAC name3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione
Molecular weight394.431
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP1.6
Synonyms261717-18-4
3-(3-Hydroxy-propyl)-8-[2-(3-methoxy-phenyl)-vinyl]-7-methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dione(MSX-2)
3-(3-Hydroxypropyl)-8-(m-methoxystyryl)-7-methyl-1-propargylxanthine
3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione
AOB5003
[ Show all ]
Inchi KeyFWLDDFYHEQMIGG-MDZDMXLPSA-N
Inchi IDInChI=1S/C21H22N4O4/c1-4-11-25-20(27)18-19(24(21(25)28)12-6-13-26)22-17(23(18)2)10-9-15-7-5-8-16(14-15)29-3/h1,5,7-10,14,26H,6,11-13H2,2-3H3/b10-9+
PubChem CID10046145
ChEMBLCHEMBL413079
IUPHAR5610
BindingDB50084860
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: 7
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
88985Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
88989Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326
88983Adenosine receptor A2aP30543Adora2aRattus norvegicus (Rat)410
88987Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
88984Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332
88986Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320
88988Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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