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GPCR

NameAdenosine receptor A1
SpeciesRattus norvegicus (Rat)
GeneAdora1
SynonymA1 receptor
A1-AR
A1R
adenosine receptor A1
RDC7
DiseaseN/A for non-human GPCRs
Length326
Amino acid sequenceMPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED
UniProtP25099
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL318
IUPHAR18
DrugBankN/A

Ligand

Nametheophylline
Molecular formulaC7H8N4O2
IUPAC name1,3-dimethyl-7H-purine-2,6-dione
Molecular weight180.167
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP0.0
SynonymsQuibron TSR
THEOBID JR
SAM002554935
Theoclear LA
Slo-bid
[ Show all ]
Inchi KeyZFXYFBGIUFBOJW-UHFFFAOYSA-N
Inchi IDInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
PubChem CID2153
ChEMBLCHEMBL190
IUPHAR413
BindingDB82053, 10847
DrugBankDB00277

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Antagonism56.2 %PMID10479294ChEMBL
Enhancement14.9 %PMID10479294ChEMBL
IC50<10000.0 nMPMID3361572BindingDB,ChEMBL
IC5019000.0 nMPMID8120866BindingDB,ChEMBL
IC5020000.0 nMPMID3806606BindingDB,ChEMBL
IC5028000.0 nMPMID6090665BindingDB,ChEMBL
IC501.41254e+13 nMPMID2991519ChEMBL
Kb8700.0 nMPMID12139454ChEMBL
Ki<10000.0 nMPMID2997628, PMID2825043BindingDB
Ki350.0 nMPMID3010074BindingDB
Ki700.0 nMPMID2258897BindingDB,ChEMBL
Ki5600.0 nMPMID2067592BindingDB
Ki6920.0 nMPMID12014951BindingDB,ChEMBL
Ki7400.0 nMPMID3172141BindingDB,ChEMBL
Ki8470.0 nMPMID1613758, PMID8355252, PMID1501234, PMID1548682, PMID3010074, PMID2754711BindingDB,ChEMBL
Ki8500.0 nMPMID1738138, PMID2342066, PMID2795597, PMID7932565, PMID24164628, PMID19569717BindingDB,ChEMBL
Ki8700.0 nMPMID2724296BindingDB,ChEMBL
Ki8740.0 - 14000.0 nMPMID8230124IUPHAR
Ki9200.0 nMPMID2002461BindingDB,ChEMBL
Ki9500.0 nMPMID2825043BindingDB
Ki9700.0 nMPMID1501234ChEMBL
Ki13000.0 nMPMID1613758, PMID2724296BindingDB,ChEMBL
Ki14000.0 nMPMID8410976, PMID3172141, PMID3806581, PMID8230124, PMID9435909, PMID8182711, PMID2984420, PMID24139167, PMID20188574, PMID2213834BindingDB,ChEMBL
Ki17000.0 nMPMID9435909BindingDB,ChEMBL
Ki26000.0 nMPMID9514015BindingDB,ChEMBL
PCY0.7 -PMID3806606ChEMBL

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