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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

NameCHEMBL255907
Molecular formulaC22H25IN6O5
IUPAC name(1S,2R,3S,4R,5S)-4-[6-[(2,5-dimethoxyphenyl)methylamino]-2-iodopurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight580.383
Hydrogen bond acceptor9
Hydrogen bond donor4
XlogP1.0
SynonymsBDBM50377680
MRS-5128
Inchi KeyFMVGOCSAVOSOBY-DHTGQPOCSA-N
Inchi IDInChI=1S/C22H25IN6O5/c1-24-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(23)28-19(14)29)25-8-10-6-11(33-2)4-5-13(10)34-3/h4-6,9,12,15-17,30-31H,7-8H2,1-3H3,(H,24,32)(H,25,27,28)/t12-,15-,16+,17+,22+/m1/s1
PubChem CID44449141
ChEMBLCHEMBL255907
IUPHARN/A
BindingDB50377680
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki3070.0 nMPMID18424135BindingDB,ChEMBL

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