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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	MRE 3008-F20
Molecular formula	C21H20N8O3
IUPAC name	1-[4-(furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
Molecular weight	432.444
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	2.5
Synonyms	KB-274663 NCGC00378820-01 BDBM85618 MolPort-023-277-046 [3H]MRE 3008F20 D0A6IO GTPL477 MRE-3008F-20 L000411 SCHEMBL958405 252979-43-4 D0D8CV J1.251.181G N-[2-(2-Furanyl)-8-propyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-N'-(4-methoxyphenyl)urea AKOS024457944 MCP-NECA ZINC602413 3-[4-(furan-2-yl)-11-propyl-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1-(4-methoxyphenyl)urea CHEMBL302765 GTPL459 MRE 3008F20 5-[[(4-methoxyphenyl)amino]carbonyl]amino-8-propyl-2-(2-furyl)-pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine [ Show all ]
Inchi Key	CJRNHKSLHHWUAB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H20N8O3/c1-3-10-28-12-15-17(26-28)24-20(25-21(30)22-13-6-8-14(31-2)9-7-13)29-19(15)23-18(27-29)16-5-4-11-32-16/h4-9,11-12H,3,10H2,1-2H3,(H2,22,24,25,26,30)
PubChem CID	5310960
ChEMBL	CHEMBL302765
IUPHAR	459, 477
BindingDB	85618
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	4.5 nM	PMID10579811	BindingDB,ChEMBL
IC50	5.2 nM	PMID11123985	BindingDB,ChEMBL
Inhibition	89.0 %	PMID10579811	ChEMBL
Inhibition	90.0 %	PMID11123985	ChEMBL
Kd	0.794328 nM	PMID10779381, PMID10698437	IUPHAR
Ki	0.29 nM	PMID10698437	BindingDB
Ki	0.29 nM	PMID10579811, PMID22204739, PMID11809867, PMID10779381, PMID22568637, PMID16821770, PMID10698437	BindingDB,ChEMBL
Ki	0.316228 - 1.0 nM	PMID16219300, PMID10779381, PMID16518376	IUPHAR
Ki	0.7998 nM	Med Chem Res, (2013) None:None:1	ChEMBL
Ki	0.8 nM	PMID15634009, PMID19501513, PMID11123985, PMID11495585, PMID12166943, PMID11831890	BindingDB,ChEMBL
Ki	0.85 nM	PMID10779381	BindingDB
Ki	0.86 nM	PMID10779381	BindingDB
Ki	2.0 nM	PMID11809867	BindingDB
Ki	2.3 nM	PMID11809867	BindingDB
Ki	10.0 nM	PMID10779381	IUPHAR
Ki	602.56 nM	PMID21163647	BindingDB,ChEMBL
pKi	0.1 nM	PMID19501513	ChEMBL

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