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GLASS

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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	ENPROFYLLINE
Molecular formula	C8H10N4O2
IUPAC name	3-propyl-7H-purine-2,6-dione
Molecular weight	194.194
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	0.3
Synonyms	DB00824 Enprofilina [INN-Spanish] HMS2234D09 LS-127057 NCGC00015824-05 NCGC00261595-01 3-n-Propylxanthine SCHEMBL156402 3-Propyl-3,7-dihydro-purine-2,6-dione(enprofylline) UNII-DT7DT5E518 AJ-22159 D 4028 DSSTox_RID_80733 Enprofylline [USAN:INN] KB-50533 MolPort-020-915-589 NCGC00015824-08 P 5679 3-Propyl-1H-purine-2,6(3H,9H)-dione SMR000058496 3-Propylxanthine (enprofylline) ZB013298 BCP14343 D09AMZ EINECS 255-201-8 EU-0100910 Lopac0_000910 NCGC00015824-03 NCGC00022716-04 1H-Purine-2,6-dione,3,9-dihydro-3-propyl- PDSP2_001003 3-propyl-3,7-dihydro-1H-purine-2,6-dione Tox21_110232 AC1L1BZI CCG-204992 CHEMBL279898 DSSTox_CID_25186 HMS3262F22 MFCD00043205 NCGC00015824-06 Nilyph 3-propyl-1,9-dihydropurine-2,6-dione SCHEMBL18029491 3-propyl-7H-purine-2,6-dione VA10810 AKOS006271777 D-4028 DT7DT5E518 Enprofyllinum L000242 NCGC00015824-01 NCGC00015824-09 PDSP1_001019 3-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione SR-01000000173 41078-02-8 ZINC403567 BDBM50001493 Enprofilina FT-0630617 LP00910 NCGC00015824-04 NCGC00022716-05 3,7-Dihydro-3-propyl-1H-purine-2,6-dione PDSP2_001186 3-Propyl-3,7-dihydro-purine-2,6-dione Tox21_500910 AC1Q6LGE CHEBI:126237 CTK4I4231 DSSTox_GSID_45186 Enprofylline (USAN/INN) HMS3369J09 MLS000069700 NCGC00015824-07 Oxeze 3-Propyl-1H-purine-2,6(3H,7H)-dione SIQPXVQCUCHWDI-UHFFFAOYSA-N 3-Propylxanthine Z1945707486 AKOS013464325 D04006 DTXSID9045186 Enprofyllinum [INN-Latin] Lopac-P-5679 NCGC00015824-02 NCGC00022716-03 1H-Purine-2,6-dione, 3,7-dihydro-3-propyl- PDSP1_001202 3-propyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione SR-01000000173-2 CAS-41078-02-8 [ Show all ]
Inchi Key	SIQPXVQCUCHWDI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
PubChem CID	1676
ChEMBL	CHEMBL279898
IUPHAR	N/A
BindingDB	50001493
DrugBank	DB00824
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
Ki	<10000.0 nM	PMID10496952, PMID19569717	PDSP,BindingDB
Ki	42000.0 nM	PMID16759111	BindingDB,ChEMBL
Ki	44000.0 nM	PMID19569717	BindingDB,ChEMBL

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