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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

NameCHEMBL50051
Molecular formulaC18H19N5O2
IUPAC name1-[2-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
Molecular weight337.383
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP1.6
Synonyms1-(6-Amino-8-furan-2-yl-9-methyl-9H-purin-2-ylethynyl)-cyclohexanol
BDBM50095786
SCHEMBL6941275
1-[[8-(2-Furyl)-6-amino-9-methyl-9H-purine-2-yl]ethynyl]cyclohexanol
Inchi KeyPGKBTOTUGNMPMG-UHFFFAOYSA-N
Inchi IDInChI=1S/C18H19N5O2/c1-23-16(12-6-5-11-25-12)22-14-15(19)20-13(21-17(14)23)7-10-18(24)8-3-2-4-9-18/h5-6,11,24H,2-4,8-9H2,1H3,(H2,19,20,21)
PubChem CID10544916
ChEMBLCHEMBL50051
IUPHARN/A
BindingDB50095786
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki25.0 nMPMID11170626BindingDB,ChEMBL

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