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	Oryctolagus cuniculus (Rabbit)
Gene	ADORA1
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	328
Amino acid sequence	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPETYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKAVVTPRRAAVAIAGCWILSLVVGLTPMFGWNNLREVQRAWAANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRRQLSKKASASSGDPHKYYGKELKIAKSLALILFLFALSWLPLHILNCVTLFCPSCQKPSILVYTAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCRPAPAGDGDEDLPEEKPND
UniProt	P34970
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	CHEMBL3947
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	8-Cyclopentyl-1,3-dimethylxanthine
Molecular formula	C12H16N4O2
IUPAC name	8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione
Molecular weight	248.286
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	1.6
Synonyms	NCGC00015178-04 NCGC00261076-01 1H-Purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-1,3-dimethyl- (9CI) PDSP2_000978 8-Cyclopentyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione Spectrum3_000658 AC1L1CIO U7PWT4CPL5 BSPBio_002295 CPT; 8-Cyclopentyltheophylline GTPL385 KBio2_003399 LP00391 NCGC00015178-07 NSC 101806 35873-49-5 SCVHFRLUNIOSGI-UHFFFAOYSA-N Spectrum_000351 AKOS030211020 ZINC15880093 CCG-221695 DB-048886 HMS3374O03 KBioGR_001120 Mol Pharmacol 29: 331 (1986) NCGC00093819-03 1H-Purine-2, 8-cyclopentyl-3,7-dihydro-1,3-dimethyl- NSC_1917 8-Cyclopentyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione SPECTRUM2300193 8-cyclopentyltheophylline (cpt) Theophylline, 8-cyclopentyl- BRD-K38347298-001-06-4 EU-0100391 KBio1_000824 Lopac-C-102 NCGC00015178-02 NCGC00015178-05 NCIOpen2_006919 1H-Purine-2,6-dione, 8-cyclopentyl-3,9-dihydro-1,3-dimethyl- SCHEMBL18029489 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione Spectrum4_000760 AC1Q6LAU UNII-U7PWT4CPL5 C-102 CTK4H5503 HMS2231K17 KBio2_005967 LS-149466 NCGC00093819-01 NSC-101806 SMR000326793 8-Cyclopentyl-1,3-dimethylxanthine, >=98% (HPLC), powder SR-01000075232 BDBM81925 CCG-39502 DivK1c_000824 HMS502J06 KBioSS_000831 MolPort-003-846-098 NCGC00015178-03 NCGC00093819-04 1H-Purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-1,3-dimethyl- PDSP1_000994 8-cyclopentyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Spectrum2_001734 Tox21_500391 BRN 1133199 CHEMBL106265 FT-0639285 KBio2_000831 Lopac0_000391 NCGC00015178-06 NINDS_000824 1H-Purine-2,6-dione,8-cyclopentyl-3,9-dihydro-1,3-dimethyl- SCHEMBL431907 8-cyclopentyl-1,3-dimethyl-9H-purine-2,6-dione Spectrum5_001769 AKOS027320620 Xanthine, 8-cyclopentyl-1,3-dimethyl- CAS_1917 D0L5JL HMS3261O03 KBio3_001515 MLS000859932 NCGC00093819-02 1,3-dimethyl-8-cyclopentylxanthine NSC101806 8-Cyclopentyl theophylline SPBio_001808 8-cyclopentyltheophylline SR-01000075232-1 BRD-K38347298-001-02-3 CHEBI:109538 DTXSID70189432 IDI1_000824 L000085 NCGC00015178-01 [ Show all ]
Inchi Key	SCVHFRLUNIOSGI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)
PubChem CID	1917
ChEMBL	CHEMBL106265
IUPHAR	385
BindingDB	81925
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	6.4 nM	PMID2067592	PDSP,BindingDB

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