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GPCR

NameAdenosine receptor A1
SpeciesHomo sapiens (Human)
GeneADORA1
SynonymRDC7
A1 receptor
A1-AR
A1R
adenosine receptor A1
DiseaseCardiac arrhythmias
Hypertension
Cardiac disease
Cognitive disorders
Diabetes
[ Show all ]
Length326
Amino acid sequenceMPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD
UniProtP30542
Protein Data Bank6d9h, 5n2s
GPCR-HGmod modelP30542
3D structure modelThis structure is from PDB ID 6d9h.
BioLiPBL0385576, BL0417675
Therapeutic Target DatabaseT88714, T92072
ChEMBLCHEMBL226
IUPHAR18
DrugBankBE0000013

Ligand

NameN6-Cyclopentyladenosine
Molecular formulaC15H21N5O4
IUPAC name(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Molecular weight335.364
Hydrogen bond acceptor8
Hydrogen bond donor4
XlogP0.9
Synonyms(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
AC-27402
cid_657378
LS-15119
n-cyclopentyladenosine
[ Show all ]
Inchi KeySQMWSBKSHWARHU-SDBHATRESA-N
Inchi IDInChI=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 CID657378
ChEMBLCHEMBL68738
IUPHAR380
BindingDB25400
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Activity51.0 %PMID18258439ChEMBL
Change in cAMP-100.0 %PMID15771447ChEMBL
EC500.19 nMBioorg. Med. Chem. Lett., (1996) 6:7:811ChEMBL
EC500.19 nMN/ABindingDB
EC504.15 nMPMID10841798ChEMBL
EC504.2 nMPMID10841798BindingDB
EC506.3 nMPMID22738238BindingDB,ChEMBL
IC502.7 nMPMID18042389BindingDB,ChEMBL
Inhibition69.0 %PMID11520205ChEMBL
Inhibition100.0 %PMID22921089ChEMBL
Intrinsic activity1.0 -PMID18042389ChEMBL
Ki0.398108 - 316.228 nMPMID7798201, PMID9920910, PMID15476669, PMID16444290, PMID15740718, PMID9827575, PMID16518376IUPHAR
Ki0.45 nMPMID16366590BindingDB,ChEMBL
Ki1.8 nMPMID22921089BindingDB,ChEMBL
Ki2.25 nMPMID17933541BindingDB,ChEMBL
Ki2.3 nM, NoneBindingDB,ChEMBL
Ki5.9 nMPMID26356532BindingDB,ChEMBL
Ki9.0 nMPMID18783211BindingDB
Ki10.0 nMPMID18258439, PMID18637670, PMID15771447BindingDB,ChEMBL
Ki21.5 nMPMID18042389BindingDB,ChEMBL
Max100.0 %PMID10841798ChEMBL

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