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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

NameXanthine amine congener
Molecular formulaC21H28N6O4
IUPAC nameN-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Molecular weight428.493
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP2.7
SynonymsN-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide
N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
PDSP1_000319
XAC
[3H]XAC
[ Show all ]
Inchi KeyFIQGIOAELHTLHM-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
PubChem CID5697
ChEMBLCHEMBL273094
IUPHAR432, 404
BindingDB50207816
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Kd14.68 nMDOI: http://dx.doi.org/10.6019/CHEMBL3885741ChEMBL
Kd31.6228 nMPMID19317449IUPHAR
Ki6.82 nMPMID10737749BindingDB,ChEMBL
Ki8.3 nMPMID23602401ChEMBL
Ki9.0 nMPMID17350268, PMID18262425, PMID19481943PDSP,BindingDB,ChEMBL
Ki25.1189 nMPMID7798201IUPHAR
kon708750.0 Ms-1DOI: http://dx.doi.org/10.6019/CHEMBL3885741ChEMBL
k_off0.01369 s-1DOI: http://dx.doi.org/10.6019/CHEMBL3885741ChEMBL

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