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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

Nametheophylline
Molecular formulaC7H8N4O2
IUPAC name1,3-dimethyl-7H-purine-2,6-dione
Molecular weight180.167
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP0.0
SynonymsSloPhyllin
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, mo
Theodur G (TN)
Bronkodyl
Somophyllin-DF
[ 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
BindingDB10847, 82053
DrugBankDB00277

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
N/A N/ADrugBank
Affinity constant10.0 uMPMID6279840ChEMBL
IC5017104.0 nMDrugMatrix in vitro pharmacology dataChEMBL
Kd12000.0 nMPMID15771445BindingDB,ChEMBL
KD hydro2.5 mMPMID15771445ChEMBL
Ki0.6 nMPMID15664822BindingDB,ChEMBL
Ki6200.0 nMPMID19301821, PMID17665891, PMID15214785, PMID19569717, PMID10496952, PMID16789747, PMID18468446, PMID16335918PDSP,BindingDB,ChEMBL
Ki6309.57 - 12589.3 nMPMID7798201, PMID9459566, PMID16219300, PMID11705449IUPHAR
Ki6770.0 nMMedChemComm, (2016) 7:5:845, PMID20188574, PMID24139167PDSP,BindingDB,ChEMBL
Ki6920.0 nMPMID16759111BindingDB,ChEMBL
Ki8500.0 nMPMID10757709BindingDB,ChEMBL
Ki9977.0 nMDrugMatrix in vitro pharmacology dataChEMBL
Ki10100.0 nMPMID20202853BindingDB,ChEMBL

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