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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

NameCHEMBL3407776
Molecular formulaC19H20N8O3
IUPAC name(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1H-pyrazol-5-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
Molecular weight408.422
Hydrogen bond acceptor8
Hydrogen bond donor5
XlogP-0.7
SynonymsBDBM50069861
Inchi KeyGPDSFKFBRYBOOH-DRYZDSLUSA-N
Inchi IDInChI=1S/C19H20N8O3/c1-20-16-12-17(25-11(24-16)4-3-9-5-6-23-26-9)27(8-22-12)13-10-7-19(10,18(30)21-2)15(29)14(13)28/h5-6,8,10,13-15,28-29H,7H2,1-2H3,(H,21,30)(H,23,26)(H,20,24,25)/t10-,13-,14+,15+,19+/m1/s1
PubChem CID118730343
ChEMBLCHEMBL3407776
IUPHARN/A
BindingDB50069861
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Inhibition30.0 %PMID25422861ChEMBL

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