Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

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	1-Methylxanthine
Molecular formula	C6H6N4O2
IUPAC name	1-methyl-3,7-dihydropurine-2,6-dione
Molecular weight	166.14
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	-0.3
Synonyms	1-Methyl-3,7-dihydro-1H-purine-2,6-dione # SMR000857247 1-Methylxanthine, 98% Spectrum_000233 3,7-Dihydro-1-methyl-1H-purine-2,6-dione AK-48387 BSPBio_003328 CHEBI:68444 EINECS 228-108-5 KBio2_003281 MCULE-9373290148 NSC_80220 RP22872 1-Methyl-3,9-dihydro-purine-2,6-dione SPECTRUM2300329 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl- UNII-7EE8WCA32U 7EE8WCA32U AN-666 C16358 CS-W008449 GS-3924 KBioGR_002423 MLS001333143 1-methyl-1,3,7-trihydropurine-2,6-dione SCHEMBL9467551 1-methyl-7H-xanthine Spectrum4_001810 2,6- paragraph signthornoC>>u-1-(1/4)x>>uaNssE ZINC13517144 AC1L2Z0D BDBM82020 CCG-38576 DivK1c_006889 KBio1_001833 LS-162543 MVOYJPOZRLFTCP-UHFFFAOYSA-N 1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 1-Methyl-3,7-dihydro-purine-2,6-dione SPBio_001269 1-Methylxanthine, >=97.0% (HPLC) ST2408818 4CH-014597 AKOS006229655 C-1023 FCH2258284 KBio2_005849 Methylxanthine Oprea1_807160 SCHEMBL10996 1-Methyl-3,9-dihydro-purine-2,6-dione(1-methyl xanthine) Spectrum2_001195 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-;1-Methyl-3,7-dihydro-1H-purine-2,6-dione W7363 AB0025823 ANW-48772 CAS_80220 CTK8B5451 HMS2233F07 KBioSS_000713 MLS001333144 1-Methyl-1H-purine-2,6(3H,7H)-dione SDCCGMLS-0066848.P001 Spectrum5_000519 2,6-Dihydroxy-1-methylpurine AJ-64022 BR-48387 CCRIS 5816 DTXSID30210271 KBio2_000713 M2432 NCGC00095783-01 1-Methyl-3,7-dihydro-1H-purine-2,6-dione 1-methyl-3,7-dihydropurine-2,6-dione SpecPlus_000793 136M374 ST50298911 6136-37-4 AKOS015919510 C-30337 CHEMBL1250 FT-0635988 KBio3_002548 MFCD00005561 PubChem23793 SCHEMBL12037451 1-methyl-3,9-dihydropurine-2,6-dione Spectrum3_001714 2,6 Dihydroxy-1-methylpurine Xanthine, 1-methyl- AC-28113 AX8059684 CC-04826 DB-025633 HMS3371B10 KS-00000MC9 MolPort-003-665-631 1-Methyl-1H-purine-2,6-diol [ Show all ]
Inchi Key	MVOYJPOZRLFTCP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
PubChem CID	80220
ChEMBL	CHEMBL1250
IUPHAR	N/A
BindingDB	N/A
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
215284	Adenosine receptor A1	P25099	Adora1	Rattus norvegicus (Rat)	326
215285	Adenosine receptor A1	P47745	ADORA1	Cavia porcellus (Guinea pig)	326
215282	Adenosine receptor A2a	P46616	ADORA2A	Cavia porcellus (Guinea pig)	409
215283	Adenosine receptor A2a	P29274	ADORA2A	Homo sapiens (Human)	412

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417