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	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	D0V8MD Lopac-P-2278 NCGC00015807-01 NSC-14127 PDSP2_000325 Theophylline, 8-phenyl- 1,3-Dimethyl-8-phenylxanthine BBL023763 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 1H-Purine-2,6-dione, 2,3,6,7-tetrahydro-1,3-dimethyl-8-phenyl- 961-45-5 HMS3262H16 MLS000069624 NCGC00261602-01 PDSP1_000327 STL293634 1,3-Dimethyl-8-phenyl-3,9-dihydro-purine-2,6-dione 8-PHENYL THEOPHYLLINE AKOS002153928 DB-057624 Lopac0_000917 NCGC00015807-02 NSC14127 SCHEMBL516432 Tox21_500917 1,3-Dimethyl-8-phenylxanthine crystalline 8-PT BDBM82015 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 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-phenyl- AB0126888 CHEMBL62350 I14-22476 MolPort-002-605-303 NSC 14127 PDSP2_000320 T8323 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione 8-Phenyl-1,3-dimethylxanthine AKOS015905559 DTXSID90242119 LP00917 NCGC00015807-03 NSC_1922 SMR000058251 UNII-E6M543P3BL 1,3-dimethyl-8-phenyl-1,3,7-trihydropurine-2,6-dione 1,3-DIMETHYL-8-PHENYLXANTHINE, CRYSTALLINE C-30345 CCG-204999 FT-0633195 MFCD00005582 NCGC00094228-02 PDSP1_000322 ST057362 1,3-Dimethyl-8-phenyl-3,7-dihydro-purine-2,6-dione 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-phenyl- (9CI) AC1L1CIX [ 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.

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
261118	Adenosine receptor A1	P25099	Adora1	Rattus norvegicus (Rat)	326
261119	Adenosine receptor A1	P30542	ADORA1	Homo sapiens (Human)	326
261121	Adenosine receptor A1	P28190	ADORA1	Bos taurus (Bovine)	326
261126	Adenosine receptor A1	P47745	ADORA1	Cavia porcellus (Guinea pig)	326
261117	Adenosine receptor A2a	P46616	ADORA2A	Cavia porcellus (Guinea pig)	409
261122	Adenosine receptor A2a	P30543	Adora2a	Rattus norvegicus (Rat)	410
261123	Adenosine receptor A2a	P29274	ADORA2A	Homo sapiens (Human)	412
261120	Adenosine receptor A2b	P29275	ADORA2B	Homo sapiens (Human)	332
261127	Adenosine receptor A2b	P29276	Adora2b	Rattus norvegicus (Rat)	332
261125	Adenosine receptor A3	P0DMS8	ADORA3	Homo sapiens (Human)	318
261128	Muscarinic acetylcholine receptor M1	P08482	Chrm1	Rattus norvegicus (Rat)	460
261124	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371

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