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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Adenosine receptor A1
Species	Homo sapiens (Human)
Gene	ADORA1
Synonym	RDC7 A1 receptor A1-AR A1R adenosine receptor A1
Disease	Cardiac arrhythmias Hypertension Cardiac disease Cognitive disorders Diabetes Fatigue; Orthostatic hypotension Glaucoma Heart failure Autoimmune diabetes Atrial fibrillation; Cardiac arrhythmias Atrial fibrillation Sepsis Renal failure Parkinson's disease Neuropathic pain Acute and chronic heart failure Multiple scierosis Hypertriglyceridemia Allergy Asthma Hyperlipidaemia [ Show all ]
Length	326
Amino acid sequence	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD
UniProt	P30542
Protein Data Bank	6d9h, 5n2s
GPCR-HGmod model	P30542
3D structure model	This structure is from PDB ID 6d9h.
BioLiP	BL0385576, BL0417675
Therapeutic Target Database	T88714, T92072
ChEMBL	CHEMBL226
IUPHAR	18
DrugBank	BE0000013

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
Kd	11.38 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
Ki	0.295 nM	PMID20188574	ChEMBL
Ki	0.295 nM	PMID20188574	BindingDB
Ki	0.72 nM	PMID9191953	BindingDB,ChEMBL
Ki	0.72 - 8.0 nM	PMID17125264, PMID9191953	IUPHAR
kon	36150.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.0004114 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL

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