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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	NECA
Molecular formula	C12H16N6O4
IUPAC name	(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Molecular weight	308.298
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	-0.7
Synonyms	(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide 35920-39-9 5'-Ethylcarboxamido Adenosine 84272-21-9 b-D-Ribofuranuronamide,1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl- D0W1XA MLS002153347 NCGC00025260-05 ZINC3995401 100111-00-0 5 inverted exclamation mark -Ethylcarboxamido Adenosine 5'-N(Sup 6)-Ethylcarboxamidoadenosine Adenosine analog, 3 CHEBI:73284 HMS2234O07 N-ethyl-5'-carboxamidoadenosine Opera_ID_470 (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide 5''-N-Ethylcarboxamidoadenosine; D-NECA; NECAMolecular Formula: C12H16N6O4 74992-42-0 Adenosine-5-(N-ethylcarboxamide) CS-8131 MFCD00069195 NCGC00025260-03 SCHEMBL16585523 1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-ethyl-?-D-ribofuranuronamide 5'-Ethylcarboxamido-adenosine AC-27392 BDBM21220 GTPL377 MolPort-023-276-191 NEC [3H]adenosine-5'-(N-ethylcarboxamide) 110282-65-0 5 inverted exclamation marka-(N-Ethylcarboxamido)adenosine 5'-N-ETHYLCARBOXAMIDO-ADENOSINE Adenosine, N6-Ethyl-carboxamido HY-103173 N-Ethylcarboxamidoadenosine REGID_for_CID_448222 (2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide 2ydv 5'-(N-Ethylcarboxamido)adenosine, powder 78647-50-4 AKOS024456749 D0K8ZZ MLS000069759 NCGC00025260-04 SMR000058759 1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-ethyl-beta-D-ribofuranuronamide 5'-ethylcarboxamidoadenosine AC1L9LQM beta-D-Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl- GTPL425 N-ETHYL-5'-CARBOXAMIDO ADENOSINE [3H]NECA (2S,3S,4R)-5-(6-Aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide 1qy5 5 inverted exclamation marka-N-ethylcarboxamidoadenosine 5'-N-Ethylcarboxamidoadenosine Adenosine-5'-(N-ethylcarboxamide) CHEMBL464859 JADDQZYHOWSFJD-FLNNQWSLSA-N NCGC00025260-02 SC-97607 [ Show all ]
Inchi Key	JADDQZYHOWSFJD-FLNNQWSLSA-N
Inchi ID	InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
PubChem CID	448222
ChEMBL	CHEMBL464859
IUPHAR	377, 425
BindingDB	21220
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	0.75 pmol/ml	PMID20303771	ChEMBL
Displacement	0.0 %	PMID14584936	ChEMBL
Displacement	20.0 %	PMID14584936	ChEMBL
EC50	12.58 nM	PMID25780876	ChEMBL
EC50	12.59 nM	MedChemComm, (2014) 5:2:192	ChEMBL
EC50	13.0 nM	PMID25780876	BindingDB
EC50	17.38 nM	PMID17249651	ChEMBL
EC50	17.6 nM	PMID24900277	BindingDB,ChEMBL
EC50	18.0 nM	PMID23245803	BindingDB,ChEMBL
EC50	21.9 nM	PMID17378544	BindingDB,ChEMBL
EC50	40.0 nM	PMID11784146	BindingDB,ChEMBL
EC50	45.0 nM	MedChemComm, (2015) 6:6:1178	ChEMBL
EC50	50.0 nM	PMID15267242	BindingDB,ChEMBL
EC50	251.19 nM	Med Chem Res, (2004) 13:1:88	ChEMBL
EC50	338.84 nM	PMID26756468	ChEMBL
EC50	339.0 nM	PMID26756468	BindingDB
Emax	100.0 %	PMID15267242	ChEMBL
Emax	102.0 %	PMID11784146	ChEMBL
IC50	3.7 nM	PMID26988801, PMID27876250	BindingDB
IC50	10.0 nM	PMID23582449	ChEMBL
IC50	15.0 nM	PMID23466604	ChEMBL
IC50	16.0 nM	PMID20031406	BindingDB,ChEMBL
IC50	23.0 nM	PMID18588282	ChEMBL
IC50	37.0 nM	PMID26988801, PMID27876250	ChEMBL
IC50	64.0 nM	PMID18983139	ChEMBL
IC50	67.0 nM	PMID20875743	BindingDB,ChEMBL
Kd	19.9526 nM	PMID9459566	IUPHAR
Kdiss	0.081 /s	PMID18045744	ChEMBL
Ki	<10000.0 nM	PMID15734651	BindingDB
Ki	1.0 nM	PMID10714510	BindingDB,ChEMBL
Ki	1.5 nM	PMID14584936, PMID15734651	BindingDB,ChEMBL
Ki	1.99526 - 125.893 nM	PMID15476669, PMID15267242, PMID7775460, PMID9920286, PMID9179373, PMID14662005	IUPHAR
Ki	2.2 nM	PMID22104008, PMID15734651, PMID17378544	BindingDB,ChEMBL
Ki	5.2 nM	PMID9258366	BindingDB
Ki	5.24 nM	PMID9258366	ChEMBL
Ki	8.4 nM	PMID25780876	BindingDB
Ki	8.41 nM	PMID25780876	ChEMBL
Ki	9.3 nM	PMID15734651	BindingDB
Ki	12.0 nM	PMID23466604	ChEMBL
Ki	12.2 nM	PMID15481989	BindingDB,ChEMBL
Ki	12.4 nM	PMID17306548	BindingDB,ChEMBL
Ki	12.5 nM	PMID17228880	BindingDB,ChEMBL
Ki	15.0 nM	PMID11714602	BindingDB
Ki	15.1 nM	PMID11714602	ChEMBL
Ki	16.0 nM	PMID17927167, PMID15743197, PMID24077183, PMID18269230, PMID9572897, PMID11462973, PMID10956189, PMID16366607, PMID22257095	BindingDB,ChEMBL
Ki	19.1 nM	PMID14584936	BindingDB,ChEMBL
Ki	20.0 nM	PMID20408530, PMID23245803, PMID24900277, PMID10494877, PMID23200243, PMID24164628, PMID11459663, PMID22921089	BindingDB,ChEMBL
Ki	21.2 nM	PMID23200243	ChEMBL
Ki	21.4 nM	PMID14584936, PMID15734651	BindingDB,ChEMBL
Ki	21.5 nM	PMID9258366	ChEMBL
Ki	21.6 nM	PMID9258366	ChEMBL
Ki	22.0 nM	PMID9258366	BindingDB
Ki	24.6 nM	PMID14584936	BindingDB,ChEMBL
Ki	25.0 nM	PMID20031406	BindingDB,ChEMBL
Ki	29.2 nM	PMID14584936	BindingDB,ChEMBL
Ki	35.0 nM	PMID22486652	BindingDB,ChEMBL
Ki	52.0 nM	PMID18983139	ChEMBL
Ki	60.0 nM	PMID12672250, PMID15239649	BindingDB,ChEMBL
Ki	110.0 nM	PMID17967536	BindingDB,ChEMBL
Ki	124.0 nM	PMID16487705	BindingDB,ChEMBL
Ki	130.0 nM	PMID15267242	BindingDB,ChEMBL
Ki	680.0 nM	PMID17201410	BindingDB,ChEMBL
koff	0.03 min^-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
kon	0.0005 nM^-1 min^-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
pKA	5.9 -	PMID26756468	ChEMBL
Potency ratio	1.0 -	PMID7739005	ChEMBL
Ratio	1.0 -	PMID8863798, PMID8201607	ChEMBL
Relative potency	3.5 -	PMID12672250	ChEMBL
T1/2	0.002367 hr	PMID18045744	ChEMBL