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	Gallus gallus (Chicken)
Gene	ADORA1
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	324
Amino acid sequence	MAQSVTAFQAAYISIEVLIALVSVPGNILVIWAVKMNQALRDATFCFIVSLAVADVAVGALVIPLAIIINIGPQTEFYSCLMMACPVLILTESSILALLAIAVDRYLRVKIPVRYKSVVTPRRAAVAIACCWIVSFLVGLTPMFGWNNLNKVLGTRDLNVSHSEFVIKCQFETVISMEYMVYFNFFVWVLPPLLLMLLIYLEVFNLIRTQLNKKVSSSSNDPQKYYGKELKIAKSLALVLFLFALSWLPLHILNCITLFCPSCKTPHILTYIAIFLTHGNSAMNPIVYAFRIKKFRTAFLQIWNQYFCCKTNKSSSSSTAETVN
UniProt	P49892
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	CHEMBL2114
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	1,3-Diethyl-8-phenylxanthine
Molecular formula	C15H16N4O2
IUPAC name	1,3-diethyl-8-phenyl-7H-purine-2,6-dione
Molecular weight	284.319
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	2.9
Synonyms	1,3-Diethyl-3,9-dihydro-8-phenyl-1H-purine-2,6-dione 2KCV39GKGL AKOS027378654 D07HKU Lopac0_000125 PDSP2_000321 SCHEMBL1321894 1,3-diethyl-8-phenyl-7H-purine-2,6-dione 8-Phenyl-1,3-diethylxanthine CAS_1328 EU-0100125 NCGC00093616-01 UNII-2KCV39GKGL 1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-8-phenyl- AC1Q312F CHEMBL11348 L001207 PDSP1_000326 1,3-Diethyl-8-phenyl-1H-purine-2,6(3H,7H)-dione BDBM81971 D0BD8N NCGC00014999-01 PDSP2_000324 SR-01000075182 CCG-204220 FT-0606658 NSC_1328 ZINC9229229 1H-Purine-2,6-dione,1,3-diethyl-3,9-dihydro-8-phenyl- AC1Q6LCB CTK5E2202 Lopac-A-003 PDSP1_000991 1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione 75922-48-4 C-48797 DEPX NCGC00014999-02 PDSP2_000975 SR-01000075182-1 1,3-Dithyl-8-phenylxanthine AC1L1B8H GTPL445 PDSP1_000323 [ Show all ]
Inchi Key	LVSWNSHUTPWCNF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
PubChem CID	1328
ChEMBL	CHEMBL11348
IUPHAR	445
BindingDB	81971
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	790.0 nM	PMID3252029	BindingDB
Ki	2070.0 nM	PMID3252029	BindingDB

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