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GPCR

NameAdenosine receptor A1
SpeciesOryctolagus cuniculus (Rabbit)
GeneADORA1
SynonymN/A
DiseaseN/A for non-human GPCRs
Length328
Amino acid sequenceMPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPETYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKAVVTPRRAAVAIAGCWILSLVVGLTPMFGWNNLREVQRAWAANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRRQLSKKASASSGDPHKYYGKELKIAKSLALILFLFALSWLPLHILNCVTLFCPSCQKPSILVYTAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCRPAPAGDGDEDLPEEKPND
UniProtP34970
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3947
IUPHARN/A
DrugBankN/A

Ligand

NameUS8501708, 15
Molecular formulaC23H29N5O5
IUPAC name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol
Molecular weight455.515
Hydrogen bond acceptor9
Hydrogen bond donor4
XlogP2.3
SynonymsUS8501708, 14
CHEMBL3674591
BDBM99194
SCHEMBL12192991
Inchi KeyJNBXZKKJHPLGEA-DEPJIMBQSA-N
Inchi IDInChI=1S/C23H29N5O5/c29-10-17-19(30)20(31)23(33-17)28-13-26-18-21(24-12-25-22(18)28)27-15-8-4-5-9-16(15)32-11-14-6-2-1-3-7-14/h1-3,6-7,12-13,15-17,19-20,23,29-31H,4-5,8-11H2,(H,24,25,27)/t15?,16?,17-,19-,20-,23?/m1/s1
PubChem CID58455966
ChEMBLCHEMBL3674591
IUPHARN/A
BindingDB99194
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki29.0 nM, NoneBindingDB,ChEMBL
Ki53.1 nM, NoneBindingDB,ChEMBL

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