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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

NameCHEMBL2089347
Molecular formulaC27H24ClN5O2
IUPAC name(1R,2R,3S,4R,5S)-4-[2-[2-(2-chlorophenyl)ethynyl]-6-(2-phenylethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
Molecular weight485.972
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP4.2
SynonymsBDBM50420428
Inchi KeyABFQFLRHGIKUFY-BKVHWLPGSA-N
Inchi IDInChI=1S/C27H24ClN5O2/c28-20-9-5-4-8-17(20)10-11-21-31-26(29-13-12-16-6-2-1-3-7-16)22-27(32-21)33(15-30-22)23-18-14-19(18)24(34)25(23)35/h1-9,15,18-19,23-25,34-35H,12-14H2,(H,29,31,32)/t18-,19+,23+,24+,25-/m0/s1
PubChem CID70687116
ChEMBLCHEMBL2089347
IUPHARN/A
BindingDB50420428
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Inhibition37.0 %PMID23145215ChEMBL

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