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	Rattus norvegicus (Rat)
Gene	Adora2a
Synonym	A2-AR A2A receptor adenosine receptor A2a RDC8
Disease	N/A for non-human GPCRs
Length	410
Amino acid sequence	MGSSVYITVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGVRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDGNSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCRHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFQAGGSSAWALAAHSTEGEQVSLRLNGHPLGVWANGSATHSGRRPNGYTLGLGGGGSAQGSPRDVELPTQERQEGQEHPGLRGHLVQARVGASSWSSEFAPS
UniProt	P30543
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL302
IUPHAR	19
DrugBank	N/A

Ligand

Name	ENPROFYLLINE
Molecular formula	C8H10N4O2
IUPAC name	3-propyl-7H-purine-2,6-dione
Molecular weight	194.194
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	0.3
Synonyms	Lopac0_000910 NCGC00015824-03 NCGC00022716-04 1H-Purine-2,6-dione,3,9-dihydro-3-propyl- PDSP2_001003 3-propyl-3,7-dihydro-1H-purine-2,6-dione Tox21_110232 AC1L1BZI CCG-204992 D09AMZ EINECS 255-201-8 EU-0100910 MFCD00043205 NCGC00015824-06 Nilyph 3-propyl-1,9-dihydropurine-2,6-dione SCHEMBL18029491 3-propyl-7H-purine-2,6-dione VA10810 AKOS006271777 CHEMBL279898 DSSTox_CID_25186 HMS3262F22 NCGC00015824-01 NCGC00015824-09 PDSP1_001019 3-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione SR-01000000173 41078-02-8 ZINC403567 BDBM50001493 D-4028 DT7DT5E518 Enprofyllinum L000242 LP00910 NCGC00015824-04 NCGC00022716-05 3,7-Dihydro-3-propyl-1H-purine-2,6-dione PDSP2_001186 3-Propyl-3,7-dihydro-purine-2,6-dione Tox21_500910 AC1Q6LGE CHEBI:126237 Enprofilina FT-0630617 MLS000069700 NCGC00015824-07 Oxeze 3-Propyl-1H-purine-2,6(3H,7H)-dione SIQPXVQCUCHWDI-UHFFFAOYSA-N 3-Propylxanthine Z1945707486 AKOS013464325 CTK4I4231 DSSTox_GSID_45186 Enprofylline (USAN/INN) HMS3369J09 Lopac-P-5679 NCGC00015824-02 NCGC00022716-03 1H-Purine-2,6-dione, 3,7-dihydro-3-propyl- PDSP1_001202 3-propyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione SR-01000000173-2 CAS-41078-02-8 D04006 DTXSID9045186 Enprofyllinum [INN-Latin] LS-127057 NCGC00015824-05 NCGC00261595-01 3-n-Propylxanthine SCHEMBL156402 3-Propyl-3,7-dihydro-purine-2,6-dione(enprofylline) UNII-DT7DT5E518 AJ-22159 DB00824 Enprofilina [INN-Spanish] HMS2234D09 MolPort-020-915-589 NCGC00015824-08 P 5679 3-Propyl-1H-purine-2,6(3H,9H)-dione SMR000058496 3-Propylxanthine (enprofylline) ZB013298 BCP14343 D 4028 DSSTox_RID_80733 Enprofylline [USAN:INN] KB-50533 [ Show all ]
Inchi Key	SIQPXVQCUCHWDI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
PubChem CID	1676
ChEMBL	CHEMBL279898
IUPHAR	N/A
BindingDB	50001493
DrugBank	DB00824
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Kb	120000.0 nM	PMID12139454	ChEMBL
Ki	32000.0 nM	PMID19569717	BindingDB,ChEMBL

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