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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

NameCHEMBL3745851
Molecular formulaC23H24ClN9O3S
IUPAC name(1S,2R,3S,4R,5S)-4-[2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]-6-(cyclobutylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight542.015
Hydrogen bond acceptor10
Hydrogen bond donor4
XlogP1.9
SynonymsN/A
Inchi KeyIWATYDZRKVMYMV-LPWMEBHJSA-N
Inchi IDInChI=1S/C23H24ClN9O3S/c1-25-21(36)23-7-11(23)16(17(34)18(23)35)32-9-26-15-19(27-10-3-2-4-10)28-22(29-20(15)32)33-8-12(30-31-33)13-5-6-14(24)37-13/h5-6,8-11,16-18,34-35H,2-4,7H2,1H3,(H,25,36)(H,27,28,29)/t11-,16-,17+,18+,23+/m1/s1
PubChem CID127042203
ChEMBLCHEMBL3745851
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Inhibition77.0 %PMID26236460ChEMBL

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