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:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Adenosine receptor A2a
Species	Homo sapiens (Human)
Gene	ADORA2A
Synonym	RDC8 adenosine receptor A2a A2A receptor A2-AR
Disease	Radionuclide imaging Diabetic foot ulcer Glaucoma Hypertension Neuropathic pain Pain Coronary disorder diagnosis Parkinson's disease Allergic rhinitis Arteriosclerosis Asthma; Chronic obstructive pulmonary disease [ Show all ]
Length	412
Amino acid sequence	MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
UniProt	P29274
Protein Data Bank	4ug2, 4eiy, 3vga, 3vg9, 3uzc, 3uza, 3rfm, 3rey, 3pwh, 5iu4, 3eml, 2ydv, 2ydo, 3qak, 4uhr, 5g53, 5olh, 5olo, 5olv, 5olz, 5om1, 5om4, 5uvi, 5vra, 5wf5, 5wf6, 6aqf, 6gdg, 5olg, 5nm4, 5iu7, 5iu8, 5iua, 5iub, 5jtb, 5k2a, 5k2b, 5mzj, 5mzp, 5n2r, 5nlx, 5nm2
GPCR-HGmod model	P29274
3D structure model	This structure is from PDB ID 4ug2.
BioLiP	BL0213760, BL0350712, BL0350713,BL0350714,BL0350715, BL0353317,BL0353318, BL0357562, BL0357563,BL0357564,BL0357565, BL0357566, BL0357567,BL0357568,BL0357569, BL0379362,BL0379363,BL0379364, BL0379725, BL0379726,BL0379727,BL0379728, BL0379729, BL0385550, BL0350708,BL0350709,BL0350710,, BL0350707, BL0350703,BL0350704,BL0350705,, BL0215974, BL0215975, BL0227995, BL0227996, BL0227997,BL0227998,BL0227999, BL0312021,BL0312022, BL0312023, BL0350692, BL0350693,BL0350694,BL0350695,, BL0350697, BL0350698,BL0350699,BL0350700,, BL0350702, BL0385551,BL0385552,BL0385553, BL0385557, BL0385558,BL0385559,BL0385560,, BL0401931,BL0401932,BL0401933, BL0401934, BL0401935,BL0401936,BL0401937, BL0401938, BL0401939,BL0401940,BL0401941,, BL0401943, BL0401944,BL0401945,BL0401946,, BL0401948, BL0401949,BL0401950,BL0401951,, BL0401954,BL0401955,BL0401956,, BL0405662, BL0405663, BL0401930, BL0401927,BL0401928,BL0401929, BL0401926, BL0385572, BL0385573,BL0385574,BL0385575, BL0393144, BL0393145, BL0393146, BL0393147,BL0393148,BL0393149, BL0393150, BL0393151,BL0393152, BL0398902, BL0398903,BL0398904,BL0398905, BL0401593, BL0401594,BL0401595,BL0401596, BL0414567, BL0213751, BL0401953, BL0379361, BL0130764, BL0130785, BL0152618, BL0194187, BL0195884, BL0199981, BL0200022
Therapeutic Target Database	T77365
ChEMBL	CHEMBL251
IUPHAR	19
DrugBank	BE0000924

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	W7363 AB0025823 ANW-48772 CAS_80220 CTK8B5451 HMS2233F07 KBioSS_000713 MLS001333144 1-Methyl-1H-purine-2,6(3H,7H)-dione 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 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 SDCCGMLS-0066848.P001 Spectrum5_000519 ST50298911 6136-37-4 AKOS015919510 C-30337 CHEMBL1250 FT-0635988 KBio3_002548 MFCD00005561 PubChem23793 1-methyl-3,7-dihydropurine-2,6-dione SpecPlus_000793 136M374 Xanthine, 1-methyl- AC-28113 AX8059684 CC-04826 DB-025633 HMS3371B10 KS-00000MC9 MolPort-003-665-631 1-Methyl-1H-purine-2,6-diol SCHEMBL12037451 1-methyl-3,9-dihydropurine-2,6-dione Spectrum3_001714 2,6 Dihydroxy-1-methylpurine 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 1-Methyl-3,7-dihydro-1H-purine-2,6-dione # SMR000857247 1-Methylxanthine, 98% Spectrum_000233 UNII-7EE8WCA32U 7EE8WCA32U AN-666 C16358 CS-W008449 GS-3924 KBioGR_002423 MLS001333143 1-methyl-1,3,7-trihydropurine-2,6-dione RP22872 1-Methyl-3,9-dihydro-purine-2,6-dione SPECTRUM2300329 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl- 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 SCHEMBL9467551 1-methyl-7H-xanthine Spectrum4_001810 2,6- paragraph signthornoC>>u-1-(1/4)x>>uaNssE 4CH-014597 AKOS006229655 C-1023 FCH2258284 KBio2_005849 Methylxanthine Oprea1_807160 1-Methyl-3,7-dihydro-purine-2,6-dione SPBio_001269 1-Methylxanthine, >=97.0% (HPLC) ST2408818 [ 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.

Experimental Data

Parameter	Value	Reference	Database source
EC50	75900.0 nM	PMID1331453	ChEMBL

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