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GPCR

NameThyrotropin receptor
SpeciesHomo sapiens (Human)
GeneTSHR
SynonymLGR3
Thyroid-stimulating hormone receptor
Thyrotropin Receptor
TSH receptor
TSH-R
DiseaseThyroid cancer diagnosis
Diagnostic test to differentiate primary and secondary hypothyroidism
Thyroid cancer
Length764
Amino acid sequenceMRPADLLQLVLLLDLPRDLGGMGCSSPPCECHQEEDFRVTCKDIQRIPSLPPSTQTLKLIETHLRTIPSHAFSNLPNISRIYVSIDVTLQQLESHSFYNLSKVTHIEIRNTRNLTYIDPDALKELPLLKFLGIFNTGLKMFPDLTKVYSTDIFFILEITDNPYMTSIPVNAFQGLCNETLTLKLYNNGFTSVQGYAFNGTKLDAVYLNKNKYLTVIDKDAFGGVYSGPSLLDVSQTSVTALPSKGLEHLKELIARNTWTLKKLPLSLSFLHLTRADLSYPSHCCAFKNQKKIRGILESLMCNESSMQSLRQRKSVNALNSPLHQEYEENLGDSIVGYKEKSKFQDTHNNAHYYVFFEEQEDEIIGFGQELKNPQEETLQAFDSHYDYTICGDSEDMVCTPKSDEFNPCEDIMGYKFLRIVVWFVSLLALLGNVFVLLILLTSHYKLNVPRFLMCNLAFADFCMGMYLLLIASVDLYTHSEYYNHAIDWQTGPGCNTAGFFTVFASELSVYTLTVITLERWYAITFAMRLDRKIRLRHACAIMVGGWVCCFLLALLPLVGISSYAKVSICLPMDTETPLALAYIVFVLTLNIVAFVIVCCCYVKIYITVRNPQYNPGDKDTKIAKRMAVLIFTDFICMAPISFYALSAILNKPLITVSNSKILLVLFYPLNSCANPFLYAIFTKAFQRDVFILLSKFGICKRQAQAYRGQRVPPKNSTDIQVQKVTHDMRQGLHNMEDVYELIENSHLTPKKQGQISEEYMQTVL
UniProtP16473
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseT60606
ChEMBLCHEMBL1963
IUPHAR255
DrugBankN/A

Ligand

NameSMR000000828
Molecular formulaC26H22N2O6S
IUPAC nameN-[2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Molecular weight490.53
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP3.8
SynonymsHMS2334P16
AKOS000775716
N-[2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CHEMBL1444343
2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid {[(furan-2-ylmethyl)-carbamoyl]-thiophen-2-yl-methyl}-(3-hydroxy-phenyl)-amide
[ Show all ]
Inchi KeyABASPDXXGVZLIQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H22N2O6S/c29-18-7-3-6-17(14-18)28(26(31)22-16-33-20-9-1-2-10-21(20)34-22)24(23-11-5-13-35-23)25(30)27-15-19-8-4-12-32-19/h1-14,22,24,29H,15-16H2,(H,27,30)
PubChem CID646329
ChEMBLCHEMBL1444343
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
Potency31622.8 nMPubChem BioAssay data setChEMBL

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