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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

NameCHEMBL2064658
Molecular formulaC28H26ClN7O3
IUPAC name(1S,2R,3S,4R,5S)-4-[2-[2-(4-aminophenyl)ethynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight544.012
Hydrogen bond acceptor8
Hydrogen bond donor5
XlogP2.4
SynonymsBDBM50389126
SCHEMBL10322544
Inchi KeyQIPXFOSNBJEEPA-WANRRHMFSA-N
Inchi IDInChI=1S/C28H26ClN7O3/c1-31-27(39)28-12-19(28)22(23(37)24(28)38)36-14-33-21-25(32-13-16-3-2-4-17(29)11-16)34-20(35-26(21)36)10-7-15-5-8-18(30)9-6-15/h2-6,8-9,11,14,19,22-24,37-38H,12-13,30H2,1H3,(H,31,39)(H,32,34,35)/t19-,22-,23+,24+,28+/m1/s1
PubChem CID57523214
ChEMBLCHEMBL2064658
IUPHARN/A
BindingDB50389126
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Ki1520.0 nMPMID22559880BindingDB,ChEMBL

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