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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	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	Rolofylline
Molecular formula	C20H28N4O2
IUPAC name	1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
Molecular weight	356.47
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.9
Synonyms	LS-126967 SCHEMBL720438 136199-02-5 8-(Noradamantan-3-yl)-1,3-dipropylxanthine CHEMBL52333 MolPort-023-277-084 AKOS024458012 GTPL5604 SCHEMBL13448940 1,3-Dipropyl-8-(3-noradamantyl)xanthine 8-(hexahydro-2,5-methanopentalen-3a(1h)-yl)-1,3-dipropyl-3,7-dihydro-1h-purine-2,6-dione BRD-A95683721-001-01-2 KW-3902 MK-7418 1H-Purine-2,6-dione, 8-(hexahydro-2,5-methanopentalen-3a(1H)-yl)-3,7-dihydro-1,3-dipropyl- AC1L21M5 D08989 8-(3-Noradamantyl)-1,3-dipropylxanthine API0006386 HMR-4902 SCHEMBL18029490 1,3-Dnax 8-(Hexahydro-2,5-methanopentalen-3a(1H)-yl)-3,7-dihydro-1,3-dipropyl-1H-purine-2,6-dione L001406 MolPort-006-170-076 AC1Q6LCF D0X0IY Rolofylline (USAN) 8-(Hexahydro-2,5-methano-pentalen-3a-yl)-1,3-dipropyl-3,7-dihydro-purine-2,6-dione BDBM50003019 KW 3902 [ Show all ]
Inchi Key	PJBFVWGQFLYWCB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
PubChem CID	64627
ChEMBL	CHEMBL52333
IUPHAR	5604
BindingDB	50003019
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	0.19 nM	PMID1501234, PMID20188574	BindingDB,ChEMBL
Ki	0.19 nM	PMID20188574	BindingDB
Ki	0.19 - 12.6 nM	PMID9191953	IUPHAR
Ki	1.3 nM	PMID1738138	BindingDB,ChEMBL
Ki	12.6 nM	PMID9191953	BindingDB,ChEMBL

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