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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

NameCHEMBL2070887
Molecular formulaC24H24FN9O2
IUPAC name1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
Molecular weight489.515
Hydrogen bond acceptor8
Hydrogen bond donor2
XlogP2.4
SynonymsBDBM50389904
Inchi KeyAJJJMOCUIZAGGG-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H24FN9O2/c1-32-14-18-20(30-32)28-23(34-22(18)27-21(31-34)19-3-2-12-36-19)29-24(35)26-17-8-10-33(11-9-17)13-15-4-6-16(25)7-5-15/h2-7,12,14,17H,8-11,13H2,1H3,(H2,26,28,29,30,35)
PubChem CID60155797
ChEMBLCHEMBL2070887
IUPHARN/A
BindingDB50389904
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki1049.0 nMPMID22568637BindingDB,ChEMBL

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