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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

NameCHEMBL2064656
Molecular formulaC28H24Cl2N6O3
IUPAC name(1S,2R,3S,4R,5S)-4-[2-[2-(3-chlorophenyl)ethynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight563.439
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP3.7
SynonymsSCHEMBL10321736
BDBM50389128
Inchi KeyHTKXWXIDHKYUPT-WANRRHMFSA-N
Inchi IDInChI=1S/C28H24Cl2N6O3/c1-31-27(39)28-12-19(28)22(23(37)24(28)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(29)10-15/h2-7,10-11,14,19,22-24,37-38H,12-13H2,1H3,(H,31,39)(H,32,34,35)/t19-,22-,23+,24+,28+/m1/s1
PubChem CID57523212
ChEMBLCHEMBL2064656
IUPHARN/A
BindingDB50389128
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Inhibition4.0 %PMID22559880ChEMBL

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