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GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	3-Methylxanthine
Molecular formula	C6H6N4O2
IUPAC name	3-methyl-7H-purine-2,6-dione
Molecular weight	166.14
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	-0.7
Synonyms	CHEMBL619 EINECS 214-058-1 076M228 KB-67712 3 MX KS-00000DPJ 3-methyl-3,7(9)-dihydro-purine-2,6-dione MolPort-001-783-700 3-methyl-3,9-dihydro-2H,6H-purine-2,6-dione Oprea1_233226 3-methyl-xanthine SPBio_000423 AC1L2EIS ST4105010 AKOS006221835 WS6X982OEC BR-72940 CCG-39565 CTK3J2858 GMSNIKWWOQHZGF-UHFFFAOYSA-N 1H-Purine-2, 3,7-dihydro-3-methyl- KBio2_004990 3-METHYL XANTHINE LS21223 3-Methyl-3,7-dihydro-1H-purine-2,6-dione (3-Methylxanthine) NCGC00095330-02 3-Methyl-3H-purine-2,6-diol S-2007 3-Methylxanthine, 98% Spectrum2_000502 ACMC-1BT43 Theophylline Impurity B ANW-15831 Z1741977122 CHEBI:62208 DS-1280 J-505016 2,6-Dihydroxy-3-methylpurine KBioGR_002122 3-methyl-1H-purine-2,6(3H,9H)-dione MFCD00005580 3-Methyl-3,9-dihydro-1H-purine-2,6-dione NSC-515466 3-methyl-9H-purine-2,6-dione SCHEMBL237146 A801730 Spectrum5_001544 AKOS002272340 W-108741 BDBM50001515 ZINC4685854 CJ-12209 FT-0616197 1-METHYLXANTHINE (1-MX) KBio1_001777 3,7-Dihydro-3-methyl-1H-purine-2,6-dione KSC492Q5R 3-methyl-3,7-dihydro-1h-purin-2,6-dion N(1)-demethyltheophylline 3-Methyl-3,9-dihydro-purine-2,6-dione Oprea1_288071 SpecPlus_000737 AC1Q3ZJ4 STK776266 AM20080030 X8852 BSPBio_003403 CCRIS 5817 DB-040769 HY-50723 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl- KBio2_007558 3-methyl-1,3-dihydropurine-2,6-dione M2073 3-Methyl-3,7-dihydro-purine-2,6-dione NCGC00178088-01 3-methyl-7H-purine-2,6-dione SBB002920 4CH-013701 Spectrum3_001652 ACMC-2098x5 Theophylline Related Compound B, United States Pharmacopeia (USP) Reference Standard BBL012772 ZERO/005108 DTXSID90148107 Jsp000680 2-oxo-3-methylhypoxanthine KBioSS_002428 3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione MolPort-000-511-760 3-Methyl-3,9-dihydro-1H-purine-2,6-dione # NSC515466 3-methyl-9H-xanthine SCHEMBL8663339 AB0034663 Spectrum_001898 AKOS004120009 WLN: T56 BM DN FNVMVJ F1 BIDD:GT0266 CS-W020049 GEO-01981 1076-22-8 KBio2_002422 3,9-dihydro-3-methyl-1H-purine-2,6-dione LS-162544 3-methyl-3,7-dihydro-1H-purine-2,6-dione NCGC00095330-01 3-Methyl-3,9-dihydro-purine-2,6-dione(3-methyl xanthine) RP22873 3-Methylxanthine, 97% SPECTRUM1504182 AC1Q6LGD TC-171085 AN-25217 Xanthine, 3-methyl- C16357 CHEBI:62207 DivK1c_006833 I14-4637 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl- (9CI) KBio3_002623 3-Methyl-1H-purine-2,6(3H,7H)-dione MCULE-1015315695 3-methyl-3,7-dihydropurine-2,6-dione NSC 515466 3-methyl-7H-xanthine SC-14084 Spectrum4_001571 AJ-51923 UNII-WS6X982OEC BCP18161 ZINC100459831 [ Show all ]
Inchi Key	GMSNIKWWOQHZGF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
PubChem CID	70639
ChEMBL	CHEMBL619
IUPHAR	N/A
BindingDB	50001515
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
100172	Adenosine receptor A1	P25099	Adora1	Rattus norvegicus (Rat)	326
100174	Adenosine receptor A1	P47745	ADORA1	Cavia porcellus (Guinea pig)	326
100173	Adenosine receptor A2a	P29274	ADORA2A	Homo sapiens (Human)	412

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