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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 A1
Species	Bos taurus (Bovine)
Gene	ADORA1
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	326
Amino acid sequence	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPRTYFHTCLKVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTPRRAVVAITGCWILSFVVGLTPMFGWNNLSAVERDWLANGSVGEPVIECQFEKVISMEYMVYFNFFVWVLPPLLLMVLIYMEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHMPRILIYIAIFLSHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPVDEDAPAERPDD
UniProt	P28190
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	CHEMBL4975
IUPHAR	N/A
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	SR-01000075188-1 8-(p-Sulfophenyl)-theophylline A-013 CAS_80206-91-3 EU-0100135 NCGC00015000-01 NCGC00260820-01 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 PDSP2_000447 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 NCGC00093625-02 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 NSC_1908 ZX-AN008233 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid 8-sulfophenyl theophylline AKOS027385867 CTK3E8290 LP00135 NCGC00015000-05 Psp-theophylline 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 NCGC00093625-03 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 PDSP1_000449 R3401 4-(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)benzenesulfonic acid 8-Sulphophenyltheophylline ALBB-009371 CTK6I1750 LS-191126 NCGC00093625-01 [ 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	21.9 nM	PMID2991519	ChEMBL
IC50	22.0 nM	PMID2991519	BindingDB

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