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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	Sch 58261
Molecular formula	C18H15N7O
IUPAC name	4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
Molecular weight	345.366
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	2.4
Synonyms	4309023MAH AJ-08272 BDBM50048466 CS-5639 FT-0643554 KS-00000H1R NCGC00261944-01 Sch-58261 ZB000632 160098-96-4 5-amino-7-(phenylethyl)-2-(2-furyl)-pyrazolo-[4,3-e]-1,2,4-triazolo-[1,5-c]-pyrimidine AN-17000 C-35635 D0J8LD HMS3263L20 LS-184256 PF-1913539 SP-341 [3H]SCH 58261 2-(Furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 7H-Pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine, 2-(2-furanyl)-7-(2-phenylethyl)- B6995 DTXSID80166799 J-009674 NCGC00092350-01 UNII-4309023MAH 4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine AK-60772 BN0475 CTK8E9527 GTPL403 L000548 PDSP1_001199 Sch58261 ZINC6170 2-(2-Furanyl)-7-(2-phenylethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo [1,5-c]pyrimidin-5-amine AOB5053 CCG-222563 D0S6KU HMS3268F20 MFCD00933778 RT-015677 ST24039655 2-Furan-2-yl-7-phenethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine AC1L423J BCP14638 CHEMBL17127 EX-A1464 KB-275290 NCGC00092350-02 SCH 58261, >=98% (HPLC), solid UTLPKQYUXOEJIL-UHFFFAOYSA-N 5-Amino-7-(2-phenylethyl)-2-(2-furyl)-pyrazolo(4,3-e)-1,2,4-triazolo(1,5-c)pyrimidine AKOS022181216 BRD-K81225797-001-01-5 D07ESH GTPL431 LP01259 PDSP2_001183 SCHEMBL537287 [3H]-SCH 58261 2-(2-Furanyl)-7-(2-phenylethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 7-(2-phenylethyl)-5-amino-2-(2-furyl)-pyrazolo-[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine AS-16830 CHEBI:93424 DB-043446 HY-19533 MolPort-003-983-679 s8104 Tox21_501259 2-Furan-2-yl-7-phenethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine(SCH 58261) [ Show all ]
Inchi Key	UTLPKQYUXOEJIL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
PubChem CID	176408
ChEMBL	CHEMBL17127
IUPHAR	431, 403
BindingDB	50048466
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	0.25 pmol/ml	PMID20303771	ChEMBL
Activity	0.55 pmol/ml	PMID23953686	ChEMBL
ED50	0.3 uM	PMID8676354	ChEMBL
IC50	12.0 nM	PMID9622554	BindingDB,ChEMBL
Kd	1.0 - 2.51189 nM	PMID9933143, PMID9920286	IUPHAR
Kd	1.973 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
Kd	3.34 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
Kd	4.022 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
Kd	6.516 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
Kd	16.8 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
Ki	0.6 nM	PMID15149696	BindingDB
Ki	0.6 nM	PMID11809867, PMID23200243, PMID18637670, PMID9933143, PMID15149696	PDSP,BindingDB,ChEMBL
Ki	0.630957 - 5.01187 nM	PMID9933143, PMID9920286, PMID9179373	IUPHAR
Ki	1.1 nM	PMID22204739, PMID9622554, PMID24164628, PMID11754583, PMID19501513	BindingDB,ChEMBL
Ki	1.23 nM	PMID20303771	BindingDB,ChEMBL
Ki	1.9 nM	PMID23200243	ChEMBL
Ki	2.0 nM	PMID18562199, PMID18558486, PMID15163184	BindingDB,ChEMBL
Ki	2.3 nM	PMID16153830	BindingDB,ChEMBL
Ki	3.25 nM	PMID15163184	BindingDB,ChEMBL
Ki	4.3 nM	PMID15808481	BindingDB,ChEMBL
koff	0.4569 min^-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
kon	0.1278 nM^-1 min^-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
kon	1136000.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
kon	1480000.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
kon	2110000.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
kon	3528670.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
kon	3647870.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.003676 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.004112 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.00891 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.0211 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.02265 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL