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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

NameCHEMBL208311
Molecular formulaC25H30N6O4
IUPAC name(2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-(5-phenylpent-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
Molecular weight478.553
Hydrogen bond acceptor8
Hydrogen bond donor4
XlogP2.7
SynonymsBDBM50182966
(2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(5-phenylpent-1-ynyl)-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
Inchi KeyABOGMJLHJDETEP-UGCAPWQASA-N
Inchi IDInChI=1S/C25H30N6O4/c1-3-26-22-18-23(30-17(29-22)14-10-6-9-13-16-11-7-5-8-12-16)31(15-28-18)25-20(33)19(32)21(35-25)24(34)27-4-2/h5,7-8,11-12,15,19-21,25,32-33H,3-4,6,9,13H2,1-2H3,(H,27,34)(H,26,29,30)/t19-,20+,21-,25+/m0/s1
PubChem CID44410585
ChEMBLCHEMBL208311
IUPHARN/A
BindingDB50182966
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki65.3 nMPMID16487705BindingDB,ChEMBL

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