Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

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	N6-Cyclopentyladenosine
Molecular formula	C15H21N5O4
IUPAC name	(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Molecular weight	335.364
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	0.9
Synonyms	cid_657378 LS-15119 n-cyclopentyladenosine NCGC00023909-06 UNII-7LG47VG1ID (2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol AC-27402 AJ-47612 D03RFA MLS001077332 N6-cyclopentyladenosine (CPA) PDSP2_001053 J-523544 N(6)-Cyclopentyladenosine NCGC00023909-04 SQMWSBKSHWARHU-SDBHATRESA-N 5720AB CTK1D5898 MFCD00036845 n6-cyclopentyl-adenosine Opera_ID_1056 ZINC3995996 (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol AC1LCWG1 AKOS016009596 GTPL380 MLS002153196 N6-Cyclopentyladenosine, solid SCHEMBL120481 3GU CHEMBL68738 KB-206470 n-cyclopentyl-adenosine NCGC00023909-05 ST24026157 (2R,3R,4S,5R)-2-(6-(Cyclopentylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 7LG47VG1ID Cyclopentyladenosine MLS000028368 PDSP1_001069 Adenosine, N-cyclopentyl- BDBM25400 HMS2232M15 MolPort-023-276-193 N6-CyclopentylAdo SMR000058639 41552-82-3 [ Show all ]
Inchi Key	SQMWSBKSHWARHU-SDBHATRESA-N
Inchi ID	InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
PubChem CID	657378
ChEMBL	CHEMBL68738
IUPHAR	380
BindingDB	25400
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	86.18 %	PMID17689079	ChEMBL
Activity	100.0 %	PMID9438026	ChEMBL
Activity	100.0 -	PMID11520205	ChEMBL
Activity	193.0 %	PMID12398547	ChEMBL
EC25	3.0 nM	PMID3336027	ChEMBL
EC50	13.3 nM	PMID10649980	BindingDB,ChEMBL
EC50	14.0 nM	PMID9438026	BindingDB
EC50	14.3 nM	PMID9438026	ChEMBL
EC50	16.9 nM	PMID12398547	BindingDB,ChEMBL
EC50	20.0 nM	PMID10841798	BindingDB
EC50	20.3 nM	PMID10841798	ChEMBL
GTP shift	6.0 -	PMID8691477	ChEMBL
IC50	0.32 nM	PMID1542091	BindingDB
IC50	0.3236 nM	PMID1542091	ChEMBL
IC50	0.35 nM	PMID3351850	BindingDB,ChEMBL
IC50	1.0 nM	PMID1875349	BindingDB,ChEMBL
IC50	7.09 nM	PMID20188574	ChEMBL
IC50	7.1 nM	PMID20188574	BindingDB
IC50	58.0 nM	PMID3373486	BindingDB,ChEMBL
IC50	154.0 nM	PMID20188574	BindingDB,ChEMBL
IC50	640.0 nM	PMID2374150	BindingDB,ChEMBL
IC50	720.0 nM	PMID3351850	BindingDB,ChEMBL
IC50	11000.0 nM	PMID3351851	BindingDB,ChEMBL
IC50	14000.0 nM	PMID3351851	BindingDB,ChEMBL
Inhibition	0.99 %	PMID3373486	ChEMBL
Ki	0.3 nM	PMID11881988	BindingDB,ChEMBL
Ki	0.32 nM	PMID1554381, PMID2258897	BindingDB,ChEMBL
Ki	0.45 nM	PMID1766003	BindingDB,ChEMBL
Ki	0.589 nM	PMID2374150	ChEMBL
Ki	0.59 nM	PMID3336027, PMID1738138, PMID2909748, PMID2995663, PMID3385722, PMID7932588, PMID1548682, PMID1433217, PMID2754691, PMID2374150	BindingDB,ChEMBL
Ki	0.59 nM	PMID3336027, PMID3385722, PMID2995663	BindingDB
Ki	0.6 nM	Bioorg. Med. Chem. Lett., (1991) 1:9:481	ChEMBL
Ki	0.6 nM	N/A	BindingDB
Ki	0.76 nM	PMID1495019	BindingDB
Ki	0.8 nM	PMID20188574, PMID1619615, PMID3373486	BindingDB
Ki	0.8 nM	PMID20188574, PMID3216901, PMID1619615, PMID3373486	BindingDB,ChEMBL
Ki	0.8 nM	PMID1619615	BindingDB
Ki	1.2 nM	, PMID1732541, PMID10479279, Bioorg. Med. Chem. Lett., (1993) 3:12:2661	BindingDB,ChEMBL
Ki	1.21 nM	PMID1732541	ChEMBL
Ki	1.5 nM	PMID10841798	BindingDB,ChEMBL
Ki	4.4 nM	PMID26392370	BindingDB
Ki	4.43 nM	PMID26392370	ChEMBL
Ki	5.07 nM	PMID10649980	BindingDB,ChEMBL
Ki	5.9 nM	PMID7562934, PMID10212125, PMID26392370, PMID9438026, PMID8691477, PMID10999489	BindingDB,ChEMBL
Ki	7.14 nM	PMID11520205	BindingDB,ChEMBL
Ki	7.9 nM	PMID26392370	BindingDB,ChEMBL
Ki	8.48 nM	PMID26776359	ChEMBL
Ki	8.5 nM	PMID26776359	BindingDB
Ki	10.4 nM	PMID26462195	ChEMBL
Ki	15.0 nM	PMID26392370	BindingDB
Ki	15.3 nM	PMID26392370	ChEMBL
Ki	35.0 nM	PMID26392370, PMID9438026, PMID7562934, PMID8691477	BindingDB,ChEMBL
Ki	35.2 nM	PMID26392370, PMID9438026, PMID7562934	ChEMBL
Ki	63.0 nM	PMID26392370	BindingDB
Ki	63.08 nM	PMID26392370	ChEMBL
Ki	99.0 nM	PMID26392370	BindingDB
Ki	99.21 nM	PMID26392370	ChEMBL
Ki	130.0 nM	PMID1619615	BindingDB,ChEMBL
Ki	230.0 nM	PMID11277527	BindingDB,ChEMBL
Ki	462.0 nM	PMID2374150	BindingDB,ChEMBL
Max	100.0 %	PMID10841798	ChEMBL
Ratio IC50	21.9 -	PMID20188574	ChEMBL
Ratio Ki	6.0 -	PMID26392370	ChEMBL
Ratio Ki	6.48 -	PMID26392370	ChEMBL
Ratio Ki	14.24 -	PMID26392370	ChEMBL
RIA	101.6 %	PMID10649980	ChEMBL