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GLASS

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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.
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GPCR

Name	Adenosine receptor A3
Species	Homo sapiens (Human)
Gene	ADORA3
Synonym	ARA3 Adenosine receptor A3 A3AR A3 receptor TGPCR1
Disease	Cerebrovascular ischaemia Malaria Ischemia Inflammation Hepatocellular carcinoma; Hepatitis C virus infection Glaucoma Cancer [ Show all ]
Length	318
Amino acid sequence	MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE
UniProt	P0DMS8
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	T36059
ChEMBL	CHEMBL256
IUPHAR	21
DrugBank	BE0000354

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	NSC_1908 STK505874 4-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid AC1L1CI3 CCG-204230 HMS3260K12 NCGC00015000-02 NCGC00015000-05 Psp-theophylline ZX-AN008233 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid 8-sulfophenyl theophylline AKOS027385867 CTK3E8290 LP00135 NCGC00093625-03 SR-01000075188 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 PDSP1_000449 Tox21_500135 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 NCGC00093625-01 R3401 4-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)benzenesulfonic acid 8-Sulphophenyltheophylline ALBB-009371 CTK6I1750 LS-191126 NCGC00260820-01 SR-01000075188-1 8-(p-Sulfophenyl)-theophylline A-013 CAS_80206-91-3 EU-0100135 NCGC00015000-01 PDSP2_000447 ZINC5322904 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 NCGC00093625-02 SCHEMBL1320226 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 [ 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
Ki	5890.0 nM	PMID16821798	BindingDB,ChEMBL
Ki	11000.0 nM	PMID14761205	BindingDB,ChEMBL

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