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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.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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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	CHEMBL589513
Molecular formula	C43H56ClN11O7S
IUPAC name	(1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-[5-oxo-5-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylamino]pent-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight	906.501
Hydrogen bond acceptor	12
Hydrogen bond donor	9
XlogP	1.2
Synonyms	BDBM50309795 (1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-(5-oxo-5-(2-(6-(5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanamido)ethylamino)pent-1-ynyl)-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Inchi Key	AHJQRNYCTYLVOX-QAWYQWHFSA-N
Inchi ID	InChI=1S/C43H56ClN11O7S/c1-45-41(61)43-21-27(43)36(37(59)38(43)60)55-24-50-35-39(49-22-25-10-9-11-26(44)20-25)52-30(53-40(35)55)13-5-7-16-33(58)48-19-18-47-32(57)14-3-2-8-17-46-31(56)15-6-4-12-29-34-28(23-63-29)51-42(62)54-34/h9-11,20,24,27-29,34,36-38,59-60H,2-4,6-8,12,14-19,21-23H2,1H3,(H,45,61)(H,46,56)(H,47,57)(H,48,58)(H,49,52,53)(H2,51,54,62)/t27-,28?,29?,34?,36-,37+,38+,43+/m1/s1
PubChem CID	46231333
ChEMBL	CHEMBL589513
IUPHAR	N/A
BindingDB	50309795
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Inhibition	107.0 %	PMID20036562	ChEMBL
Ki	57.7 nM	PMID20036562	BindingDB,ChEMBL

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