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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

NameCHEMBL2402025
Molecular formulaC29H28N6O6S
IUPAC name4-[2-[[9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl]-2-(2-phenylethynyl)purin-6-yl]amino]ethyl]benzenesulfonic acid
Molecular weight588.639
Hydrogen bond acceptor10
Hydrogen bond donor5
XlogP1.7
SynonymsBDBM50437192
Inchi KeyCWXDUDVELGRJRG-YUBGWGQWSA-N
Inchi IDInChI=1S/C29H28N6O6S/c1-30-28(38)29-15-20(29)23(24(36)25(29)37)35-16-32-22-26(31-14-13-18-7-10-19(11-8-18)42(39,40)41)33-21(34-27(22)35)12-9-17-5-3-2-4-6-17/h2-8,10-11,16,20,23-25,36-37H,13-15H2,1H3,(H,30,38)(H,31,33,34)(H,39,40,41)/t20-,23-,24+,25+,29+/m1/s1
PubChem CID71764238
ChEMBLCHEMBL2402025
IUPHARN/A
BindingDB50437192
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Inhibition9.0 %PMID23789857ChEMBL

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