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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Adenosine receptor A2a
Species	Homo sapiens (Human)
Gene	ADORA2A
Synonym	RDC8 adenosine receptor A2a A2A receptor A2-AR
Disease	Radionuclide imaging Diabetic foot ulcer Glaucoma Hypertension Neuropathic pain Pain Coronary disorder diagnosis Parkinson's disease Allergic rhinitis Arteriosclerosis Asthma; Chronic obstructive pulmonary disease [ Show all ]
Length	412
Amino acid sequence	MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
UniProt	P29274
Protein Data Bank	4ug2, 4eiy, 3vga, 3vg9, 3uzc, 3uza, 3rfm, 3rey, 3pwh, 5iu4, 3eml, 2ydv, 2ydo, 3qak, 4uhr, 5g53, 5olh, 5olo, 5olv, 5olz, 5om1, 5om4, 5uvi, 5vra, 5wf5, 5wf6, 6aqf, 6gdg, 5olg, 5nm4, 5iu7, 5iu8, 5iua, 5iub, 5jtb, 5k2a, 5k2b, 5mzj, 5mzp, 5n2r, 5nlx, 5nm2
GPCR-HGmod model	P29274
3D structure model	This structure is from PDB ID 4ug2.
BioLiP	BL0213760, BL0350712, BL0350713,BL0350714,BL0350715, BL0353317,BL0353318, BL0357562, BL0357563,BL0357564,BL0357565, BL0357566, BL0357567,BL0357568,BL0357569, BL0379362,BL0379363,BL0379364, BL0379725, BL0379726,BL0379727,BL0379728, BL0379729, BL0385550, BL0350708,BL0350709,BL0350710,, BL0350707, BL0350703,BL0350704,BL0350705,, BL0215974, BL0215975, BL0227995, BL0227996, BL0227997,BL0227998,BL0227999, BL0312021,BL0312022, BL0312023, BL0350692, BL0350693,BL0350694,BL0350695,, BL0350697, BL0350698,BL0350699,BL0350700,, BL0350702, BL0385551,BL0385552,BL0385553, BL0385557, BL0385558,BL0385559,BL0385560,, BL0401931,BL0401932,BL0401933, BL0401934, BL0401935,BL0401936,BL0401937, BL0401938, BL0401939,BL0401940,BL0401941,, BL0401943, BL0401944,BL0401945,BL0401946,, BL0401948, BL0401949,BL0401950,BL0401951,, BL0401954,BL0401955,BL0401956,, BL0405662, BL0405663, BL0401930, BL0401927,BL0401928,BL0401929, BL0401926, BL0385572, BL0385573,BL0385574,BL0385575, BL0393144, BL0393145, BL0393146, BL0393147,BL0393148,BL0393149, BL0393150, BL0393151,BL0393152, BL0398902, BL0398903,BL0398904,BL0398905, BL0401593, BL0401594,BL0401595,BL0401596, BL0414567, BL0213751, BL0401953, BL0379361, BL0130764, BL0130785, BL0152618, BL0194187, BL0195884, BL0199981, BL0200022
Therapeutic Target Database	T77365
ChEMBL	CHEMBL251
IUPHAR	19
DrugBank	BE0000924

Ligand

Name	CHEMBL187810
Molecular formula	C21H25N9O
IUPAC name	2-(furan-2-yl)-5-N-[3-(4-phenylpiperazin-1-yl)propyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Molecular weight	419.493
Hydrogen bond acceptor	9
Hydrogen bond donor	2
XlogP	2.6
Synonyms	BDBM50152237 2-Furan-2-yl-N5-[3-(4-phenyl-piperazin-1-yl)-propyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Inchi Key	ATLUGIZVRICDDK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H25N9O/c22-19-25-20(26-21-24-18(27-30(19)21)17-8-4-15-31-17)23-9-5-10-28-11-13-29(14-12-28)16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2,(H3,22,23,24,25,26,27)
PubChem CID	44394688
ChEMBL	CHEMBL187810
IUPHAR	N/A
BindingDB	50152237
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Kd	5.78 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
Kd	8.22 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
Kd	9.74 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
Kd	13.0 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
Kd	21.7 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
Kd	34.9 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
Kd	52.5 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
kon	900000.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
kon	1070000.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
kon	1510000.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
kon	1570000.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
kon	2460000.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
kon	3530000.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
kon	4780000.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.00617 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.00877 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.0196 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.0202 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.0547 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.104 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.185 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL

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