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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

Name2-amino-4-(1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile
Molecular formulaC15H10N4O3
IUPAC name2-amino-4-(1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile
Molecular weight294.27
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP2.2
Synonyms4-(1,3-Benzodioxole-5-yl)-2-methoxy-6-aminopyridine-3,5-dicarbonitrile
Cambridge id 5136030
ST50911758
EU-0035166
2-amino-4-(2H-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile
[ Show all ]
Inchi KeyABLFQJZRWXQNFZ-UHFFFAOYSA-N
Inchi IDInChI=1S/C15H10N4O3/c1-20-15-10(6-17)13(9(5-16)14(18)19-15)8-2-3-11-12(4-8)22-7-21-11/h2-4H,7H2,1H3,(H2,18,19)
PubChem CID700373
ChEMBLCHEMBL142641
IUPHARN/A
BindingDB6643
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Ki510.0 nMPMID22827545BindingDB,ChEMBL

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