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 A1
Species	Rattus norvegicus (Rat)
Gene	Adora1
Synonym	A1 receptor A1-AR A1R adenosine receptor A1 RDC7
Disease	N/A for non-human GPCRs
Length	326
Amino acid sequence	MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED
UniProt	P25099
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	CHEMBL318
IUPHAR	18
DrugBank	N/A

Ligand

Name	8-Phenyltheophylline
Molecular formula	C13H12N4O2
IUPAC name	1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
Molecular weight	256.265
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	2.2
Synonyms	1,3-Dimethyl-8-phenyl-3,9-dihydro-purine-2,6-dione 8-PHENYL THEOPHYLLINE AKOS002153928 HMS3262H16 MLS000069624 NCGC00261602-01 PDSP1_000327 STL293634 1,3-Dimethyl-8-phenylxanthine crystalline 8-PT BDBM82015 DB-057624 Lopac0_000917 NCGC00015807-02 NSC14127 SCHEMBL516432 Tox21_500917 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-phenyl- AB0126888 CC-23431 EU-0100917 MCULE-1759707029 NCGC00094228-01 P 2278 SR-01000076062-1 ZINC6530699 1,3-dimethyl-8-phenyl-3,7-dihydro-1H-purine-2,6-dione 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione 8-Phenyl-1,3-dimethylxanthine AKOS015905559 CHEMBL62350 I14-22476 MolPort-002-605-303 NSC 14127 PDSP2_000320 T8323 1,3-DIMETHYL-8-PHENYLXANTHINE, CRYSTALLINE C-30345 DTXSID90242119 LP00917 NCGC00015807-03 NSC_1922 SMR000058251 UNII-E6M543P3BL 1,3-dimethyl-8-phenyl-1,3,7-trihydropurine-2,6-dione 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-phenyl- (9CI) AC1L1CIX CCG-204999 FT-0633195 MFCD00005582 NCGC00094228-02 PDSP1_000322 ST057362 1,3-Dimethyl-8-phenyl-3,7-dihydro-purine-2,6-dione 1,3-Dimethyl-8-phenylxanthine BBL023763 D0V8MD Lopac-P-2278 NCGC00015807-01 NSC-14127 PDSP2_000325 Theophylline, 8-phenyl- 1H-Purine-2,6-dione, 2,3,6,7-tetrahydro-1,3-dimethyl-8-phenyl- 961-45-5 CAS_1922 E6M543P3BL LS-127071 NCGC00015807-04 Oprea1_390706 SR-01000076062 VU0254233-3 1,3-dimethyl-8-phenyl-1H-purine-2,6(3H,7H)-dione [ Show all ]
Inchi Key	PJFMAVHETLRJHJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
PubChem CID	1922
ChEMBL	CHEMBL62350
IUPHAR	N/A
BindingDB	82015
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	3.0 nM	PMID3806606	BindingDB,ChEMBL
IC50	8.8 nM	PMID3351850	BindingDB
IC50	8.8 nM	PMID3351850	ChEMBL
IC50	18.0 nM	PMID3351850	BindingDB,ChEMBL
IC50	800.0 nM	PMID6090665	BindingDB,ChEMBL
IC50	2.51189e+11 nM	PMID2991519	ChEMBL
Ki	13.0 nM	PMID2258897	BindingDB,ChEMBL
Ki	37.0 nM	PMID2002461	BindingDB,ChEMBL
Ki	60.0 nM	, PMID2016719, Bioorg. Med. Chem. Lett., (1992) 2:10:1199	BindingDB,ChEMBL
Ki	70.0 nM	PMID3806597	BindingDB,ChEMBL
Ki	76.0 nM	PMID8410976	BindingDB,ChEMBL
Ki	86.0 nM	PMID3010074, PMID1501234, PMID2754711, PMID1738138, PMID2795597	BindingDB,ChEMBL
Ki	89.0 nM	PMID12139454, PMID14761205, PMID8182711	BindingDB,ChEMBL
Ki	115.0 nM	PMID2997628	BindingDB
Ki	350.0 nM	PMID2724296	BindingDB,ChEMBL
Ki	400.0 nM	PMID2984420	BindingDB,ChEMBL
Ki	760.0 nM	PMID2724296	BindingDB,ChEMBL
PCY	4.5 -	PMID3806606	ChEMBL

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