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-(p-Sulfophenyl)theophylline
Molecular formula	C13H12N4O5S
IUPAC name	4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid
Molecular weight	336.322
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	1.6
Synonyms	4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid 8-sulfophenyl theophylline AKOS027385867 CTK3E8290 LP00135 NCGC00015000-05 Psp-theophylline ZX-AN008233 8-(4-Sulfophenyl)theophylline Benzenesulfonic acid, 4-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)- DTXSID90230152 MolPort-006-068-692 NCGC00093625-03 SR-01000075188 4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)benzenesulfonic acid 8-(P-Sulfophenyl)Thiophylline AC1Q6X0T Lopac-A-013 NCGC00015000-03 PDSP1_000449 Tox21_500135 4-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)benzenesulfonic acid 8-Sulphophenyltheophylline ALBB-009371 CTK6I1750 LS-191126 NCGC00093625-01 R3401 8-(p-Sulfophenyl)-theophylline A-013 CAS_80206-91-3 EU-0100135 NCGC00015000-01 NCGC00260820-01 SR-01000075188-1 4-(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzenesulfonic acid 8-SPT AKOS005172213 CHEMBL8488 Lopac0_000135 NCGC00015000-04 PDSP2_000447 ZINC5322904 4-(2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)benzenesulfonic acid 80206-91-3 BDBM82023 D09QLB LXJSJIXZOAMHTG-UHFFFAOYSA-N NCGC00093625-02 SCHEMBL1320226 4-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid AC1L1CI3 CCG-204230 HMS3260K12 NCGC00015000-02 NSC_1908 STK505874 [ Show all ]
Inchi Key	LXJSJIXZOAMHTG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)
PubChem CID	1908
ChEMBL	CHEMBL8488
IUPHAR	N/A
BindingDB	82023
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	22.0 nM	PMID3806606	BindingDB,ChEMBL
IC50	448.0 nM	PMID2991519	BindingDB,ChEMBL
Ki	1000.0 nM	PMID8410976, PMID2724296	BindingDB,ChEMBL
Ki	1500.0 nM	PMID2724296	BindingDB,ChEMBL
Ki	2600.0 nM	PMID1738138	BindingDB,ChEMBL
Ki	2630.0 nM	PMID3010074	BindingDB
Ki	4500.0 nM	PMID2984420	BindingDB,ChEMBL
Ki	14000.0 nM	PMID16821798, PMID14761205	BindingDB,ChEMBL
PCY	3.6 -	PMID3806606	ChEMBL

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