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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 A3
Species	Homo sapiens (Human)
Gene	ADORA3
Synonym	ARA3 Adenosine receptor A3 A3AR A3 receptor TGPCR1
Disease	Cerebrovascular ischaemia Malaria Ischemia Inflammation Hepatocellular carcinoma; Hepatitis C virus infection Glaucoma Cancer [ Show all ]
Length	318
Amino acid sequence	MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE
UniProt	P0DMS8
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	T36059
ChEMBL	CHEMBL256
IUPHAR	21
DrugBank	BE0000354

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	FFBDFADSZUINTG-UHFFFAOYSA-N 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 UNII-9PTP4FOI9E GTPL386 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 EU-0100381 X8593 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 FT-0621530 [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 VZ31021 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 EX-3308 ZINC3977757 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 Tox21_500381 GNF-PF-2224 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 W-200660 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 [ 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
Ki	<1000.0 nM	PMID17927167, PMID16366607, PMID24077183, PMID18269230	BindingDB,ChEMBL
Ki	<10000.0 nM	PMID27282729, PMID22257095, PMID11462973	BindingDB,ChEMBL
Ki	200.0 nM	PMID9767636	BindingDB,ChEMBL
Ki	243.0 nM	PMID20188574	PDSP,BindingDB,ChEMBL
Ki	243.0 - 3960.0 nM	PMID8234299, PMID9459566, PMID10779381, PMID16902942, PMID11906291, PMID9351976	IUPHAR
Ki	509.0 nM	PMID11809867	PDSP,BindingDB
Ki	758.57 nM	PMID8234299	PDSP,BindingDB
Ki	759.0 nM	PMID15771453, PMID9767636	BindingDB,ChEMBL
Ki	795.0 nM	PMID15771453, PMID11906291	PDSP,BindingDB,ChEMBL
Ki	1000.0 nM	PMID11809867	PDSP,BindingDB
Ki	1200.0 nM	PMID10779381	PDSP,BindingDB
Ki	1210.0 nM	PMID10779381	PDSP,BindingDB
Ki	1300.0 nM	PMID19301821, PMID20937560, PMID17665891, PMID15214785, PMID16789747, PMID10956220, PMID18468446, PMID16335918	BindingDB,ChEMBL
Ki	1320.0 nM	PMID23200243	ChEMBL
Ki	1700.0 nM	PMID18258439, PMID18637670, PMID15771447, PMID9767636	BindingDB,ChEMBL
Ki	1722.0 nM	PMID26824742	BindingDB,ChEMBL
Ki	3960.0 nM	PMID9459566	PDSP,BindingDB
Ki	3980.0 nM	PMID23200243	ChEMBL
Ki	4000.0 nM	PMID20408530, PMID19282184	BindingDB,ChEMBL

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