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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

NameCHEMBL3800106
Molecular formulaC29H25N5O4
IUPAC name(1S,2R,3S,4R,5S)-2,3-dihydroxy-4-[6-[(Z)-2-hydroxy-2-phenylethenyl]-2-(2-phenylethynyl)purin-9-yl]-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight507.55
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP2.4
SynonymsBDBM50163871
Inchi KeyXDLLKPFLFMZRNM-ONFWOEHCSA-N
Inchi IDInChI=1S/C29H25N5O4/c1-30-28(38)29-15-19(29)24(25(36)26(29)37)34-16-31-23-20(14-21(35)18-10-6-3-7-11-18)32-22(33-27(23)34)13-12-17-8-4-2-5-9-17/h2-11,14,16,19,24-26,35-37H,15H2,1H3,(H,30,38)/b21-14-/t19-,24-,25+,26+,29+/m1/s1
PubChem CID136048802
ChEMBLCHEMBL3800106
IUPHARN/A
BindingDB50163871
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Inhibition16.0 %PMID26890707ChEMBL

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