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Ligand

Name7-Benzyltheophylline
Molecular formulaC14H14N4O2
IUPAC name7-benzyl-1,3-dimethylpurine-2,6-dione
Molecular weight270.292
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP1.1
SynonymsNCGC00245303-01
PDSP2_001135
VU0172344-3
7-benzyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
7-benzyltheophyllin
[ Show all ]
Inchi KeyWXWQVDBZDNPNLZ-UHFFFAOYSA-N
Inchi IDInChI=1S/C14H14N4O2/c1-16-12-11(13(19)17(2)14(16)20)18(9-15-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
PubChem CID95028
ChEMBLCHEMBL24759
IUPHARN/A
BindingDB50014251
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
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GLASS IDNameUniProtGeneSpeciesLength
385055Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326
385056Adenosine receptor A2aP30543Adora2aRattus norvegicus (Rat)410
385058Adenosine receptor A2aP46616ADORA2ACavia porcellus (Guinea pig)409
385057Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332
385059Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320
510467Parathyroid hormone/parathyroid hormone-related peptide receptorQ03431PTH1RHomo sapiens (Human)593
385060Relaxin receptor 1Q9HBX9RXFP1Homo sapiens (Human)757

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