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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

Namecaffeine
Molecular formulaC8H10N4O2
IUPAC name1,3,7-trimethylpurine-2,6-dione
Molecular weight194.194
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP-0.1
SynonymsMerck dura Brand of Caffeine
3378-EP2371814A1
Dasin
1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione
MLS001055341
[ Show all ]
Inchi KeyRYYVLZVUVIJVGH-UHFFFAOYSA-N
Inchi IDInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
PubChem CID2519
ChEMBLCHEMBL113
IUPHAR407
BindingDB10849
DrugBankDB00201

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50110000.0 nMPMID6090665BindingDB,ChEMBL
IC50117000.0 nMPMID2374150BindingDB,ChEMBL
Kb60000.0 nMPMID12139454ChEMBL
Ki<10000.0 nMPMID3010074, PMID2997628BindingDB
Ki17000.0 nMPMID9514015BindingDB,ChEMBL
Ki18800.0 nMPMID17499511, PMID21664729, PMID17827019BindingDB,ChEMBL
Ki23500.0 nMPMID12398547BindingDB,ChEMBL
Ki26000.0 nMPMID9435909BindingDB,ChEMBL
Ki29000.0 nMPMID8410976, PMID7932565, PMID1738138, PMID2795597BindingDB,ChEMBL
Ki29100.0 nMPMID1613758, PMID1548682, PMID8355252BindingDB,ChEMBL
Ki41000.0 nMPMID27836398, PMID9435909, PMID24139167, PMID12139454, PMID8182711, PMID20188574BindingDB,ChEMBL
Ki41000.0 - 44000.0 nMPMID8182711, PMID1658821IUPHAR
Ki44000.0 nMPMID1613758, PMID2724296BindingDB,ChEMBL
Ki55000.0 nMPMID27836398, PMID2984420, PMID26392370, PMID3806581, PMID2213834BindingDB,ChEMBL
Ki59000.0 nMPMID2724296BindingDB,ChEMBL

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