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GPCR

Name	Adenosine receptor A1
Species	Rattus norvegicus (Rat)
Gene	Adora1
Synonym	A1 receptor A1-AR A1R adenosine receptor A1 RDC7
Disease	N/A for non-human GPCRs
Length	326
Amino acid sequence	MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED
UniProt	P25099
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL318
IUPHAR	18
DrugBank	N/A

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	N-ETHYL-5'-CARBOXAMIDO ADENOSINE [3H]NECA 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 NCGC00025260-02 SC-97607 (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 MLS002153347 NCGC00025260-05 ZINC3995401 (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 N-ethyl-5'-carboxamidoadenosine Opera_ID_470 100111-00-0 5 inverted exclamation mark -Ethylcarboxamido Adenosine 5'-N(Sup 6)-Ethylcarboxamidoadenosine Adenosine analog, 3 CHEBI:73284 HMS2234O07 NCGC00025260-03 SCHEMBL16585523 (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 MolPort-023-276-191 NEC [3H]adenosine-5'-(N-ethylcarboxamide) 1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-ethyl-?-D-ribofuranuronamide 5'-Ethylcarboxamido-adenosine AC-27392 BDBM21220 GTPL377 N-Ethylcarboxamidoadenosine REGID_for_CID_448222 110282-65-0 5 inverted exclamation marka-(N-Ethylcarboxamido)adenosine 5'-N-ETHYLCARBOXAMIDO-ADENOSINE Adenosine, N6-Ethyl-carboxamido HY-103173 NCGC00025260-04 SMR000058759 (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 [ 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	425, 377
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
EC50	54.8 nM	PMID8863798, PMID8201607	ChEMBL
EC50	55.0 nM	PMID8863798, PMID8201607, PMID7658444	BindingDB,ChEMBL
EC50	87.0 nM	PMID9871584	BindingDB
EC50	87.2 nM	PMID9871584	ChEMBL
EC50	54800.0 nM	PMID7739005	BindingDB,ChEMBL
IC50	2.4 nM	PMID3351850	BindingDB,ChEMBL
IC50	10.0 nM	PMID2374150	BindingDB,ChEMBL
IC50	10.2 nM	PMID3018244	BindingDB,ChEMBL
IC50	16.0 nM	PMID1875349	BindingDB,ChEMBL
IC50	200.0 nM	PMID3373486	BindingDB,ChEMBL
IC50	2460.0 nM	PMID3351850	BindingDB,ChEMBL
IC50	52000.0 nM	PMID3351851	BindingDB,ChEMBL
IC50	90000.0 nM	PMID3351851	BindingDB,ChEMBL
Inhibition	0.93 %	PMID3373486	ChEMBL
Ki	3.7 nM	PMID2067592	BindingDB
Ki	5.1 nM	PMID24900277, PMID1554381, PMID23245803	BindingDB,ChEMBL
Ki	6.24 nM	PMID2995663	BindingDB,ChEMBL
Ki	6.26 nM	PMID3010074	BindingDB
Ki	6.3 nM	PMID3336027, PMID8126704, PMID1738138, PMID3385722, PMID9703463, PMID9667957	BindingDB,ChEMBL
Ki	7.7 nM	PMID11170630	BindingDB,ChEMBL
Ki	8.2 nM	PMID3373486	BindingDB
Ki	8.2 nM	PMID3373486, PMID1619615	BindingDB,ChEMBL
Ki	8.3 nM	PMID1495019	BindingDB,ChEMBL
Ki	10.0 nM	PMID7739005, PMID7658444, PMID8863798, PMID2795469, PMID1433217, PMID8201607	BindingDB
Ki	10.3 nM	PMID1433217	ChEMBL
Ki	10.4 nM	PMID7739005, PMID8863798, PMID8201607, PMID7658444	ChEMBL
Ki	11.0 nM	PMID1619615	ChEMBL
Ki	13.0 nM	PMID1732541	BindingDB
Ki	13.3 nM	PMID1732541, PMID11170643	BindingDB,ChEMBL
Ki	62.0 nM	PMID7582508	BindingDB
Ki	63.0 nM	PMID22486652, PMID11784146, PMID7707320, PMID10212124	BindingDB,ChEMBL
Ki	88.0 nM	PMID7582508	BindingDB
Ki	170.0 nM	PMID2067592	BindingDB
Ki	530.0 nM	PMID10212124	BindingDB,ChEMBL
Ki	650.0 nM	PMID1619615	BindingDB,ChEMBL
Ki	1257.0 nM	PMID2362269	BindingDB,ChEMBL