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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	Xanthine amine congener
Molecular formula	C21H28N6O4
IUPAC name	N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Molecular weight	428.493
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	2.7
Synonyms	GTPL404 N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide(XAC) NCGC00016097-02 PDSP2_000317 8-[4-[[[[(2-Aminoethyl)amino] carbonyl]methyl]oxy]phenyl]-1,3-dipropylxanthine D09HUM Lopac-X-103 N-(2-Aminoethyl)-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-acetamide hydrochloride NCGC00094514-01 SR-01000075243 Xanthine amine congener, >=96% (HPLC) AC1L1KXN BDBM50207816 EU-0101279 N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide PDSP1_000319 XAC [3H]XAC 8-(4-(((2-(4-Aminophenylacetylamino)ethyl)carbonyl)methyl)oxy)phenyl-1,3-dipropylxanthine CHEMBL273094 GTPL432 N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide NCGC00016097-03 PDSP2_000443 Xanthine amine congener pound>>XAC 8-[4-[[[[(2-Aminoethyl)amino]carbonyl]methyl]oxy]phenyl]-1,3-dipropylxanthine D0H9BP Lopac0_001279 n-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1h-purin-8-yl)phenoxy]acetamide NCGC00094514-02 SR-01000075243-1 Xanthine, 8-[4-[(2-aminoethyl)aminocarbonyl]methoxyphenyl]-1,3-dipropyl AC1Q5PIP CCG-205352 FIQGIOAELHTLHM-UHFFFAOYSA-N N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide (xanthine amine congenere, XAC) NCGC00016097-01 PDSP1_000445 XAC(8-[4-[[[[(2-Aminoethyl)amino] carbonyl]methyl]oxy]phenyl]-1,3-dipropylxanthine [3H]xanthine amine congener 8-(4-((2-aminoethyl)aminocarbonylmethyloxy)phenyl)-1,3-dipropylxanthine CTK8G3788 L000963 N-(2-aminoethyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamide NCGC00016097-04 SCHEMBL1000686 Xanthine amine congener xac 3,7-diethyl-9-(4-(N-2-aminoethylcarboxamidomethoxy))phenylxanthine 96865-92-8 Acetamide, N-(2-aminoethyl)-2-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy)- DTXSID10242595 LP01279 N-(2-Aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purin-8-yl)phenoxy]acetamide # Papaxac X-103 ZINC9210767 [ Show all ]
Inchi Key	FIQGIOAELHTLHM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
PubChem CID	5697
ChEMBL	CHEMBL273094
IUPHAR	404, 432
BindingDB	50207816
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	13.8 nM	PMID23200243	ChEMBL
Ki	19.9 nM	PMID23200243	ChEMBL
Ki	25.6 nM	PMID10737749	BindingDB,ChEMBL
Ki	28.0 nM	PMID10779381	PDSP,BindingDB
Ki	38.0 nM	PMID10779381	PDSP,BindingDB
Ki	39.8107 - 100.0 nM	PMID8234299, PMID9459566, PMID10779381	IUPHAR
Ki	70.0 nM	PMID11906291	BindingDB,ChEMBL
Ki	70.79 nM	PMID8234299	PDSP,BindingDB
Ki	91.9 nM	PMID9459566	PDSP,BindingDB
Ki	110.0 nM	PMID11708915, PMID11262085	BindingDB,ChEMBL
Ki	20100.0 nM	PMID11708915	BindingDB,ChEMBL

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