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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

NameCHEMBL3959210
Molecular formulaC14H18ClN5O3
IUPAC name(1R,2R,3S,4R,5S)-4-[2-chloro-6-(dimethylamino)purin-9-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
Molecular weight339.78
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP0.3
SynonymsBDBM50199474
Inchi KeyBSBLYPMZOLQTAO-RUVJYUCVSA-N
Inchi IDInChI=1S/C14H18ClN5O3/c1-19(2)11-7-12(18-13(15)17-11)20(5-16-7)8-6-3-14(6,4-21)10(23)9(8)22/h5-6,8-10,21-23H,3-4H2,1-2H3/t6-,8-,9+,10+,14+/m1/s1
PubChem CID134155462
ChEMBLCHEMBL3959210
IUPHARN/A
BindingDB50199474
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Inhibition11.0 %PMID27933810ChEMBL

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