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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

NameCHEMBL2401955
Molecular formulaC28H25ClN6O6S
IUPAC name3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl]purin-2-yl]ethynyl]benzenesulfonic acid
Molecular weight609.054
Hydrogen bond acceptor10
Hydrogen bond donor5
XlogP1.8
SynonymsBDBM50437190
Inchi KeyZJYALGSOGMHDQC-WANRRHMFSA-N
Inchi IDInChI=1S/C28H25ClN6O6S/c1-30-27(38)28-12-19(28)22(23(36)24(28)37)35-14-32-21-25(31-13-16-5-2-6-17(29)10-16)33-20(34-26(21)35)9-8-15-4-3-7-18(11-15)42(39,40)41/h2-7,10-11,14,19,22-24,36-37H,12-13H2,1H3,(H,30,38)(H,31,33,34)(H,39,40,41)/t19-,22-,23+,24+,28+/m1/s1
PubChem CID71764235
ChEMBLCHEMBL2401955
IUPHARN/A
BindingDB50437190
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Inhibition16.0 %PMID23789857ChEMBL

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