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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

Nameethyl 2-amino-4-(3-(trifluoromethyl)phenyl)thiophene-3-carboxylate
Molecular formulaC14H12F3NO2S
IUPAC nameethyl 2-amino-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate
Molecular weight315.31
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP4.5
Synonyms1018830-98-2
CHEMBL404690
SCHEMBL3974980
ZINC19231948
AKOS009122262
[ Show all ]
Inchi KeyAFZMELADLMEJDJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C14H12F3NO2S/c1-2-20-13(19)11-10(7-21-12(11)18)8-4-3-5-9(6-8)14(15,16)17/h3-7H,2,18H2,1H3
PubChem CID28104938
ChEMBLCHEMBL404690
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Activity7.8 %PMID17980606ChEMBL
ED509.4 uMPMID17980606ChEMBL
Inhibition93.0 %PMID17980606ChEMBL

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