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Ligand

NameTheophylline, 7-(2-propynyl)-
Molecular formulaC10H10N4O2
IUPAC name1,3-dimethyl-7-prop-2-ynylpurine-2,6-dione
Molecular weight218.216
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP-0.2
SynonymsAC1L2QT1
MCULE-9838069269
UNII-NV128EH6B5
1,3-dimethyl-7-propargylxanthine
BDBM50025576
[ Show all ]
Inchi KeyDKHAOCKWCMAXNV-UHFFFAOYSA-N
Inchi IDInChI=1S/C10H10N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h1,6H,5H2,2-3H3
PubChem CID101422
ChEMBLCHEMBL24049
IUPHARN/A
BindingDB50025576
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: 3
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GLASS IDNameUniProtGeneSpeciesLength
62250Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326
62252Adenosine receptor A2aP46616ADORA2ACavia porcellus (Guinea pig)409
62251Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332

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