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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

NameCHEMBL2064659
Molecular formulaC29H25ClN6O5
IUPAC name3-[2-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3S,4R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl]purin-2-yl]ethynyl]benzoic acid
Molecular weight573.006
Hydrogen bond acceptor9
Hydrogen bond donor5
XlogP2.6
SynonymsBDBM50389149
SCHEMBL10322201
Inchi KeyDIERXCKBGFCADG-QPOWYEKBSA-N
Inchi IDInChI=1S/C29H25ClN6O5/c1-31-28(41)29-12-19(29)22(23(37)24(29)38)36-14-33-21-25(32-13-16-5-3-7-18(30)11-16)34-20(35-26(21)36)9-8-15-4-2-6-17(10-15)27(39)40/h2-7,10-11,14,19,22-24,37-38H,12-13H2,1H3,(H,31,41)(H,39,40)(H,32,34,35)/t19-,22-,23+,24+,29+/m1/s1
PubChem CID57523215
ChEMBLCHEMBL2064659
IUPHARN/A
BindingDB50389149
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Inhibition6.0 %PMID22559880ChEMBL

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