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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	(R)-PIA
Molecular formula	C19H23N5O4
IUPAC name	(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
Molecular weight	385.424
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	2.0
Synonyms	(R)-N-(1-Methyl-2-phenylethyl)adenosine 31747-27-0 BDBM50118810 EINECS 254-028-5 LS-15160 NCGC00162295-01 PDSP2_001013 SCHEMBL8907369 (-)-N6-(2-PHENYLISOPROPYL)-ADENOSINE (-)-PIA (R)-N6-Phenylisopropyladenosine HMS2235H09 N-(1-methyl-2-phenylethyl)adenosine, (R)-isomer PDSP1_000297 R-(-)-N6-(2-Phenyl-isopropyl)adenosine ZINC4475322 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol 2-Hydroxymethyl-5-[6-(1-methyl-2-phenyl-ethylamino)-purin-9-yl]-tetrahydro-furan-3,4-diol Adenosine, N-[(1R)-1-methyl-2-phenylethyl]- D05LFC l-Phenylisopropyladenosine N6-D-Phenylisopropyladenosine PDSP2_000295 R-PIA (-)-N-(alpha-Methylphenethyl)adensoine (R)-N6-(1-Methyl-2-phenylethyl)adenosine 38594-96-6 BRN 4912716 FT-0639482 MFCD00069194 NCGC00162295-02 Phenylisopropyladenosine, L- SMR001230656 (-)-N6-(2-Phenylisopropyl)adenosine (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenylpropan-2-ylamino)-9H-purin-9-yl)-tetrahydrofuran-3,4-diol AC1L3PQ7 CHEMBL139000 L-2-N6-(Phenylisopropyl)adenosine N6-(L-2-Phenylisopropyl)adenosine PDSP1_000444 R-(-)-PIA (R)-(Phenylisopropyl)adenosine 29-36-7 AKOS030530544 D0M3CG L-PIA N6-[(R)-1-Methyl-2-phenylethyl]ado (R-PIA) PDSP2_000442 REGID_for_CID_93205 (-)-n6-(2-phenylisopropyl) adenosine (-)-N6-(2-Phenylisopropyl)adenosine, solid (R)-N6-(2-Phenylisopropyl)adenosine C19H23N5O4 GTPL414 MLS002153162 NCGC00162295-03 R(-)-N(sup 6)-2-Phenylisopropyladenosine TH 162 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenylpropan-2-ylamino)-9H-purin-9-yl)tetrahydrofuran-3,4-diol 129601-64-5 Adenosine, N-(1-methyl-2-phenylethyl)-, (R)- CTK8F1415 l-N(sup 6)-Phenylisopropyladenosine N6-(R)-Phenylisopropyladenosine PDSP1_001029 R-N6-(phenylisopropyl)adenosine (-)-(Phenylisopropyl)adenosine [ Show all ]
Inchi Key	RIRGCFBBHQEQQH-SSFGXONLSA-N
Inchi ID	InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1
PubChem CID	93205
ChEMBL	CHEMBL139000
IUPHAR	414
BindingDB	50118810
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC25	13.0 nM	PMID3336027	ChEMBL
IC50	2.4 nM	PMID2374150	BindingDB,ChEMBL
IC50	5.0 nM	PMID1875349	ChEMBL
IC50	40.0 nM	PMID3373486	BindingDB,ChEMBL
Inhibition	1.0 %	PMID3373486	ChEMBL
Ki	0.6 nM	PMID11881988	BindingDB,ChEMBL
Ki	1.0 nM	PMID1619615	ChEMBL
Ki	1.1 nM	PMID3005574	BindingDB,ChEMBL
Ki	1.15 nM	PMID2995663	BindingDB,ChEMBL
Ki	1.17 nM	PMID3010074, PMID2754691, PMID2374150	BindingDB,ChEMBL
Ki	1.2 nM	PMID3336027, PMID1738138, PMID3385722, PMID8441759, PMID2374150, PMID1766003, PMID2888894	BindingDB,IUPHAR,ChEMBL
Ki	1.3 nM	PMID3373486, PMID1619615	BindingDB,ChEMBL
Ki	2.6 nM	PMID10479279	ChEMBL
Ki	3.0 nM	PMID2374150	BindingDB,ChEMBL
Ki	11.0 nM	PMID7562934	BindingDB,ChEMBL
Ki	62.0 nM	PMID7562934	BindingDB,ChEMBL
Ki	200.0 nM	PMID1619615	BindingDB,ChEMBL

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