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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.
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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	1,3-Dipropyl-8-p-sulfophenylxanthine
Molecular formula	C17H20N4O5S
IUPAC name	4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid
Molecular weight	392.43
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	3.1
Synonyms	FT-0606724 LS-191127 NCGC00260830-01 ZINC9229228 4-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)-benzenesulfonic acid A-022 C-21569 HMS3374O06 NCGC00015001-02 SMR000326868 1,3-Dipropyl-8-(p-sulfophenyl)xanthine 4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid:1/4 moles H2O ACMC-20ccmd CHEMBL418333 DTXSID70237528 Lopac0_000145 NCGC00093635-01 Tox21_500145 1,3-Dspx Benzenesulfonic acid, 4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)- HMS2231H19 MLS002153336 PSPX 4-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)benzenesulfonic acid AC1L1B8N CCG-204240 IWALGNIFYOBRKC-UHFFFAOYSA-N NCGC00015001-03 SR-01000075228 1,3-Dipropyl-8-(p-sulfophenyl)xanthine, powder 4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzenesulfonic acid AKOS027320584 CTK5G2512 EU-0100145 LP00145 NCGC00093635-02 VZ20604 4-(1,3-dipropyl-2,3,6,7-tetrahydro-2,6-dioxo-1H-purin-8-yl)benzenesulfonic acid 89073-57-4 Benzenesulfonic acid,4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)- HMS3260M12 NCGC00015001-01 SCHEMBL1321892 1,3-Dipropyl-8-(4-sulfophenyl)xanthine 4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid AC1Q6X0U Lopac-A-022 NCGC00015001-04 SR-01000075228-1 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid BDBM50018162 DPSPX [ Show all ]
Inchi Key	IWALGNIFYOBRKC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H20N4O5S/c1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26)
PubChem CID	1330
ChEMBL	CHEMBL418333
IUPHAR	N/A
BindingDB	50018162
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	120.0 nM	PMID2991519	BindingDB,ChEMBL
Ki	140.0 nM	PMID7932565, PMID8410976, PMID2724296	BindingDB,ChEMBL
Ki	210.0 nM	PMID2984420, PMID16821798, PMID3016270, PMID14761205	BindingDB,ChEMBL
Ki	430.0 nM	PMID2724296	ChEMBL

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