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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

NameCHEMBL3746886
Molecular formulaC26H23Cl2N9O3S
IUPAC name(1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-[4-(5-chlorothiophen-2-yl)triazol-1-yl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight612.49
Hydrogen bond acceptor10
Hydrogen bond donor4
XlogP3.1
SynonymsN/A
Inchi KeyIHVZARQKYHUKTE-MRCYCITQSA-N
Inchi IDInChI=1S/C26H23Cl2N9O3S/c1-29-24(40)26-8-14(26)19(20(38)21(26)39)36-11-31-18-22(30-9-12-3-2-4-13(27)7-12)32-25(33-23(18)36)37-10-15(34-35-37)16-5-6-17(28)41-16/h2-7,10-11,14,19-21,38-39H,8-9H2,1H3,(H,29,40)(H,30,32,33)/t14-,19-,20+,21+,26+/m1/s1
PubChem CID127042204
ChEMBLCHEMBL3746886
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Inhibition65.0 %PMID26236460ChEMBL

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