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	pentoxifylline
Molecular formula	C13H18N4O3
IUPAC name	3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
Molecular weight	278.312
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	0.3
Synonyms	EHT-0201 Spectrum4_000227 3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6(3H,7H)-dione GTPL7095 ST50242554 3,7-Dimethyl-1-(5-oxohexyl)xanthine HMS2095H13 Trental AB00052363 NSC 637086 I06-1592 AKOS000541484 P2050 KBio2_007060 BCP29306 MCULE-9951939936 BRD-K57569181-001-05-1 Pentoxil (TN) NCGC00015801-01 CAS-1677687 PENTOXYPHYLINE NCGC00015801-09 CPD000035998 Prestwick3_000196 DivK1c_000729 SCHEMBL34039 DSSTox_RID_77028 SPBio_001221 3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione EINECS 229-374-5 SR-01000075641 3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione HMS1568H13 Theobromine, 1-(5-oxohexyl)- 3aru NCGC00067069-05 HMS3370D09 V0152 AB00052363_21 NSC637086 IN1161 Artal (TN) Pentopak KBioSS_001924 BIDD:GT0174 Pentoxifylline [USAN:USP:INN:BAN:JAN] MLS000758298 BSPBio_000151 Pentoxiphylline NCGC00015801-04 CCRIS 6832 Pharmakon1600-01503611 NCGC00015801-17 D00501 Ralofect EHT 0201 Spectrum2_001181 3,7-dimethyl-1-(5-oxohexyl)-1,3,7-trihydropurine-2,6-dione FT-0603570 SR-01000075641-7 3,7-dimethyl-1-(5-oxohexyl)-xanthine HMS2090H13 Tox21_110223_1 6493-05-6 NCGC00261621-01 HMS502E11 VZ33607 Agapurin Oxpentifylline KBio2_001924 BAS 00897429 Pentoxifilina [INN-Spanish] LP00936 BL191 Pentoxifyllinum [INN-Latin] MolPort-001-823-263 C07424 Pentoxyfylline NCGC00015801-07 CHEMBL628 Prestwick1_000196 DB00806 SBI-0050910.P003 1-(5-Oxohexyl)theobromine 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(5-oxohexyl)- EHT-201 Spectrum5_001161 3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione H3041 STK177321 3,7-Dimethyl-1-(5-oxohexyl)xantine HMS2235C16 Trental (TN) AB00052363-17 NSC-637086 IDI1_000729 AN-8052 PDSP1_001015 KBio3_002942 BDBM10850 Pentoxifylline (JAN/USP/INN) MFCD00063379 BRD-K57569181-001-16-8 Pentoxin (TN) NCGC00015801-02 CAS-6493-05-6 Pentoxyphyllin NCGC00015801-10 CS-2954 Prestwick_608 DSSTox_CID_3437 SD6QCT3TSU DTXSID7023437 SPBio_002072 3,7-Dimethyl-1-(5-oxo-hexyl)-3,7-dihydro-purine-2,6-dione EU-0100936 SR-01000075641-1 3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione # HMS1922E16 Torental 3tvx NCGC00178062-01 HMS3393N06 Vasofirin AC-8381 NSC758481 J10071 AS-13662 Pentox (TN) Lopac-P-1784 BL 191 Pentoxifylline,(S) MLS001201764 BSPBio_003439 Pentoxiphyllium NCGC00015801-05 CHEBI:7986 PNX NCGC00067069-02 D09QEI Rentylin 1,2,3,6-Tetrahydro-3,7-dimethyl-1-(5-oxohexyl)-2,6-purindion EHT 0202 Spectrum3_001820 3,7-Dimethyl-1-(5-oxohexyl)-1H,3H-purin-2,6-dione FT-0657886 SR-01000075641-9 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione HMS2093G21 Tox21_500936 NINDS_000729 HY-B0715 ZINC1530776 Agapurin Retard P 1784 KBio2_004492 BBL016497 Pentoxifyllin LS-149385 BPBio1_000167 Pentoxil NC00255 C13H18N4O3 Pentoxyifylline NCGC00015801-08 cis-9-Octadecenoyl coenzyme A Prestwick2_000196 Dimethyloxohexylxanthine SC-23298 1-(5-oxohexyl)theobromine (pentoxifylline) 2a3c EHT0201 Spectrum_001444 3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione Hemovas SW196777-4 3arr NCGC00067069-04 HMS3262L14 UNII-SD6QCT3TSU AB00052363_18 NSC-758481 Ikomio API0003788 PDSP2_000999 KBioGR_000893 BG0286 Pentoxifylline [USAN:INN:JAN] MLS000079026 BRN 0558929 Pentoxiphyllin NCGC00015801-03 CCG-36382 Pentoxyphylline NCGC00015801-12 CTK8G2308 Px DSSTox_GSID_23437 SMR000035998 Durapental SPECTRUM1503611 3,7-Dimethyl-1-(5-oxohexyl) xantine Flexital (TN) SR-01000075641-4 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydropurine-2,6-dione HMS2051N06 Tox21_110223 5-26-14-00081 (Beilstein Handbook Reference) NCGC00178062-02 HMS3712H13 Vazofirin AC1L1IUN Opera_ID_1800 KBio1_000729 Azupentat Pentoxifilina Lopac0_000936 BL-191 Pentoxifyllinum MLS001424051 BYPFEZZEUUWMEJ-UHFFFAOYSA-N Pentoxyfilline NCGC00015801-06 Prestwick0_000196 NCGC00067069-03 SAM001247011 1-(5-Oxohexyl)-3,7-dimethylxanthine [ Show all ]
Inchi Key	BYPFEZZEUUWMEJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
PubChem CID	4740
ChEMBL	CHEMBL628
IUPHAR	7095
BindingDB	10850
DrugBank	DB00806
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
Ki	<10000.0 nM	PMID3010074, PMID2997628	BindingDB

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