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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	8-Cyclopentyl-1,3-dipropylxanthine
Molecular formula	C16H24N4O2
IUPAC name	8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione
Molecular weight	304.394
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.0
Synonyms	[DPCPX] I14-10012 KBioGR_001696 MLS000069347 102146-07-6 NCGC00015177-06 8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione NCGC00023294-05 AK-88727 PD-116,948 BRD-K01824921-001-02-9 SCHEMBL1094807 CHEBI:73282 Spectrum4_001228 DivK1c_000177 Tocris-0439 FT-0621530 HMS2235C14 KBio1_000177 L000233 NCGC00015177-01 NCGC00015177-09 8-Cyclopentyl-3,7-dihydro-1,3-dipropyl-1H-purin-2,6-dione NCGC00261066-01 ANW-45129 PDSP1_000448 C-18978 SMR000058434 CTK8B4471 SR-01000003000 DPCPX; PD 116,948 VZ31021 HMS3369D05 KBio2_005887 LP00381 1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE [DPCPX] NCGC00015177-04 8-cyclopentyl-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione NCGC00023294-02 AC1L1B8K OR9885T BCBcMAP01_000212 PDSP2_001192 CCG-221685 Spectrum2_001808 DB12946 SR-01000075202-1 EX-3308 ZINC3977757 IDI1_000177 KBioSS_000751 MLS001076525 1H-Purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-1,3-dipropyl- NCGC00015177-07 NCGC00023294-06 AKOS015900114 PD-116948 BRD-K01824921-001-10-2 SCHEMBL12648692 Spectrum5_001887 DPCPX Tox21_500381 GNF-PF-2224 HMS3261M03 KBio2_000751 Lopac-C-101 NCGC00015177-02 8-cyclopentyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione NCGC00015177-10 8-Cyclopentyl-3,7-dihydro-1,3-dipropyl-1H-purine-2,6-dione NINDS_000177 AX8008808 PDSP1_001208 C13709 SPBio_001795 D0K0OT SR-01000003000-2 DTXSID50144706 W-200660 ZX-AT022179 HMS500I19 KBio3_001906 LS-126534 1,3-Dpcpx NCGC00015177-05 8-cyclopentyl-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione NCGC00023294-04 AJ-47554 PD 116948 BDBM21173 SC-91856 CCG-39732 Spectrum3_001073 dipropylcyclopentylxanthine ST2406601 FFBDFADSZUINTG-UHFFFAOYSA-N KB-53263 KS-0000186U MolPort-003-666-763 NCGC00015177-08 8-Cyclopentyl-1,3-dipropylxanthine, solid NCGC00023294-07 AKOS024458134 PD116948 BSPBio_002686 SCHEMBL382422 CHEMBL183 Spectrum_000271 DPCPX, 1,3-Dipropyl-8-cyclopentylxanthine UNII-9PTP4FOI9E GTPL386 HMS3266O21 KBio2_003319 Lopac0_000381 1,3-dipropyl-8-cyclopentylxanthine NCGC00015177-03 8-Cyclopentyl-1,3-dipropyl-1H-purine-2,6(3H,7H);-dione NCGC00015177-11 9PTP4FOI9E Opera_ID_160 B6305 PDSP2_000446 CC-23366 SPECTRUM2300063 D0OW4Q SR-01000075202 EU-0100381 X8593 [ Show all ]
Inchi Key	FFBDFADSZUINTG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
PubChem CID	1329
ChEMBL	CHEMBL183
IUPHAR	386
BindingDB	21173
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	86.0 %	PMID12398547	ChEMBL
IC50	4.7 nM	, PMID10450966, Bioorg. Med. Chem. Lett., (1996) 6:17:2059	BindingDB,ChEMBL
IC50	6.0 nM	PMID12398547	BindingDB,ChEMBL
Kb	0.23 nM	PMID1548682	ChEMBL
Kb	0.9 nM	PMID3346878	ChEMBL
Kd	5.754 nM	PMID9871584	ChEMBL
Ki	0.18 nM	PMID2067592	BindingDB
Ki	0.18 - 1.0 nM	PMID16902942, PMID12014951, PMID2067592	IUPHAR
Ki	0.211 nM	PMID26392370	ChEMBL
Ki	0.211 nM	PMID26392370	BindingDB
Ki	0.229 nM	PMID26392370	BindingDB
Ki	0.229 nM	PMID26392370	ChEMBL
Ki	0.23 nM	PMID2016719, PMID1613758	BindingDB,ChEMBL
Ki	0.23 nM	PMID1613758	BindingDB
Ki	0.2818 nM	PMID10072675	ChEMBL
Ki	0.3 nM	PMID26392370, PMID2825043	BindingDB,ChEMBL
Ki	0.3 nM	PMID26392370	BindingDB
Ki	0.45 nM	PMID2825043	BindingDB
Ki	0.46 nM	PMID1501234	BindingDB
Ki	0.46 nM	PMID1738138, PMID1613758, PMID8355252, PMID7932565, PMID1501234, PMID1548682	BindingDB,ChEMBL
Ki	0.477 nM	PMID26392370	BindingDB
Ki	0.477 nM	PMID26392370	ChEMBL
Ki	0.49 nM	PMID1501234	BindingDB,ChEMBL
Ki	0.5 nM	PMID17602796, PMID20116907	BindingDB,ChEMBL
Ki	0.553 nM	PMID26392370	BindingDB
Ki	0.553 nM	PMID26392370	ChEMBL
Ki	0.56 nM	PMID26392370	ChEMBL
Ki	0.56 nM	PMID26392370	BindingDB
Ki	0.6 nM	PMID2724296	BindingDB
Ki	0.6 nM	PMID2724296	ChEMBL
Ki	0.6166 nM	PMID1542091	ChEMBL
Ki	0.62 nM	PMID1542091	BindingDB
Ki	0.77 nM	PMID11960496	BindingDB,ChEMBL
Ki	0.9 nM	PMID15771453, PMID1613758, PMID1501234, PMID2724296, PMID11906291, PMID2754711, PMID20188574	BindingDB,ChEMBL
Ki	0.9 nM	PMID2754711	BindingDB
Ki	0.9 nM	PMID1501234, PMID1613758, PMID20188574	BindingDB
Ki	1.0 nM	PMID12014951	BindingDB,ChEMBL
Ki	1.2 nM	PMID11960496	BindingDB,ChEMBL
Ki	1.46 nM	PMID11960496	BindingDB,ChEMBL
Ki	1.5 nM	PMID8676354	BindingDB,ChEMBL
Ki	3.77 nM	PMID9191953	BindingDB,ChEMBL
Ki	340.0 nM	PMID2825043	BindingDB
Ratio Ki	0.86 -	PMID26392370	ChEMBL
Ratio Ki	0.92 -	PMID26392370	ChEMBL
Ratio Ki	1.0 -	PMID26392370	ChEMBL

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