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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	CHEMBL411861
Molecular formula	C22H23ClN6O3
IUPAC name	(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight	454.915
Hydrogen bond acceptor	7
Hydrogen bond donor	4
XlogP	1.8
Synonyms	CHEMBL2112163 (1S,2R,3S,4R,5S)-4-(2-chloro-6-(2-phenylcyclopropylamino)-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide BDBM50163004 1N-methyl-4-[2-chloro-6-(2-phenylcyclopropylamino)-9H-9-purinyl]-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide
Inchi Key	VAIQCVDAELUCHP-AGUANMGMSA-N
Inchi ID	InChI=1S/C22H23ClN6O3/c1-24-20(32)22-8-12(22)15(16(30)17(22)31)29-9-25-14-18(27-21(23)28-19(14)29)26-13-7-11(13)10-5-3-2-4-6-10/h2-6,9,11-13,15-17,30-31H,7-8H2,1H3,(H,24,32)(H,26,27,28)/t11?,12-,13?,15-,16+,17+,22-/m1/s1
PubChem CID	71456195
ChEMBL	CHEMBL2112163
IUPHAR	N/A
BindingDB	50163004
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activation	110.0 %	PMID15771421	ChEMBL
Ki	0.78 nM	PMID15771421, PMID18424135	ChEMBL
Ki	0.78 nM	PMID18424135	BindingDB

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