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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

Namecaffeine
Molecular formulaC8H10N4O2
IUPAC name1,3,7-trimethylpurine-2,6-dione
Molecular weight194.194
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP-0.1
Synonyms3378-EP2305682A1
NCGC00015208-05
Cafecon
Spectrum3_000321
3378-EP2308870A2
[ 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
N/A N/ADrugBank
Affinity constant30.0 uMPMID6279840ChEMBL
Kd45000.0 nMPMID15771445BindingDB,ChEMBL
KD hydro150.0 mMPMID15771445ChEMBL
Ki<10000.0 nMPMID17350268, PMID18262425, PMID19481943PDSP,BindingDB
Ki10700.0 - 44900.0 nMPMID8469419, PMID14563788IUPHAR
Ki29000.0 nMPMID10757709BindingDB,ChEMBL
Ki44000.0 nMPMID23602401ChEMBL
Ki44900.0 nMPMID21664729, PMID24164628, PMID24139167BindingDB,ChEMBL
Ki49000.0 nMPMID17350268, PMID18262425, PMID19481943BindingDB,ChEMBL

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