Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Thyrotropin receptor
Species	Homo sapiens (Human)
Gene	TSHR
Synonym	LGR3 Thyroid-stimulating hormone receptor Thyrotropin Receptor TSH receptor TSH-R
Disease	Thyroid cancer diagnosis Diagnostic test to differentiate primary and secondary hypothyroidism Thyroid cancer
Length	764
Amino acid sequence	MRPADLLQLVLLLDLPRDLGGMGCSSPPCECHQEEDFRVTCKDIQRIPSLPPSTQTLKLIETHLRTIPSHAFSNLPNISRIYVSIDVTLQQLESHSFYNLSKVTHIEIRNTRNLTYIDPDALKELPLLKFLGIFNTGLKMFPDLTKVYSTDIFFILEITDNPYMTSIPVNAFQGLCNETLTLKLYNNGFTSVQGYAFNGTKLDAVYLNKNKYLTVIDKDAFGGVYSGPSLLDVSQTSVTALPSKGLEHLKELIARNTWTLKKLPLSLSFLHLTRADLSYPSHCCAFKNQKKIRGILESLMCNESSMQSLRQRKSVNALNSPLHQEYEENLGDSIVGYKEKSKFQDTHNNAHYYVFFEEQEDEIIGFGQELKNPQEETLQAFDSHYDYTICGDSEDMVCTPKSDEFNPCEDIMGYKFLRIVVWFVSLLALLGNVFVLLILLTSHYKLNVPRFLMCNLAFADFCMGMYLLLIASVDLYTHSEYYNHAIDWQTGPGCNTAGFFTVFASELSVYTLTVITLERWYAITFAMRLDRKIRLRHACAIMVGGWVCCFLLALLPLVGISSYAKVSICLPMDTETPLALAYIVFVLTLNIVAFVIVCCCYVKIYITVRNPQYNPGDKDTKIAKRMAVLIFTDFICMAPISFYALSAILNKPLITVSNSKILLVLFYPLNSCANPFLYAIFTKAFQRDVFILLSKFGICKRQAQAYRGQRVPPKNSTDIQVQKVTHDMRQGLHNMEDVYELIENSHLTPKKQGQISEEYMQTVL
UniProt	P16473
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	T60606
ChEMBL	CHEMBL1963
IUPHAR	255
DrugBank	N/A

Ligand

Name	hesperetin
Molecular formula	C16H14O6
IUPAC name	(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Molecular weight	302.282
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	2.4
Synonyms	BRD-K30553453-001-05-8 ST055624 Flavanone, 3',5, 7-trihydroxy-4'-methoxy- (VAN) Hesperitin IDI1_001039 (+-)-Hesperetin KS-00000KM5 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one NCGC00016482-01 41001-90-5 NSC-57654 520-33-2 s2308 AKOS016339567 Spectrum2_001793 Spectrum4_001935 BSPBio_002808 TNP00238 D07MGA Flavanone, 3',5,7-trihydroxy-4'-methoxy-(VAN) HMS2095I10 KBio2_003229 (-)-hesperetin LS-185786 (S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone NCGC00016482-04 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-(9CI) Prestwick1_000124 AC1L2HRS SDCCGMLS-0066605.P001 BCBcMAP01_000087 SR-01000946723 CCG-38441 ZB001080 DTXSID4022319 HMS503O19 KBioGR_002311 (2S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one (Hesperetin) MolPort-003-665-801 3',5,7-Trihydroxy-4'-methoxyflavanone NINDS_001039 5,7,3'-Trihydroxy-4'-methoxyflavanone Prestwick_908 AIONOLUJZLIMTK-AWEZNQCLSA-N SPBio_001745 BIDD:ER0512 BRD-K30553453-001-08-2 STL557824 CHEMBL399121 Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN) Hesperitine KBio1_001039 (+/-)-Hesperetin KS-5307 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one NCGC00016482-02 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)- Oprea1_828704 6JP SBB005936 AN-8453 SPECTRUM310012 Spectrum5_000683 C01709 UNII-Q9Q3D557F1 DB01094 Flavanone, 3',5,7-trihydroxy-4'-methoxy-(VAN) (8CI) HMS2230M09 KBio2_005797 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one MFCD00075646 (S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one NCGC00142415-01 4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)- Prestwick2_000124 AC1Q6KIN SMP1_000148 BCP28273 BPBio1_000186 SR-01000946723-1 CHEBI:28230 ZINC39092 EINECS 208-290-2 Hesperetin, disposable screening library format HY-N0168 KBioSS_000661 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one N1856 4'-Methoxy-3',5,7-trihydroxyflavanone NSC 57654 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one Q9Q3D557F1 AK327599 SPBio_002107 BSPBio_000168 SW197026-2 Cyanidanon 4'-methyl ether 1626 Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN) (8CI) HMS1568I10 KBio2_000661 (-)-(S)-hesperetin LMPK12140003 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one NCGC00016482-03 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)- (9CI) Prestwick0_000124 AC-7970 SCHEMBL39833 BBL104011 Spectrum3_001104 Spectrum_000181 CAS-520-33-2 YSO2 DivK1c_001039 FT-0626940 HMS3649H22 KBio3_002028 (2s)-5,7-Dihydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-2,3-Dihydro-4h-1-Benzopyran-4-One MLS002154205 (S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one NCGC00142415-02 5,7, 3'-Trihydroxy-4'-methoxyflavanone Prestwick3_000124 ACM41001905 SMR001233491 BDBM23418 [ Show all ]
Inchi Key	AIONOLUJZLIMTK-AWEZNQCLSA-N
Inchi ID	InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
PubChem CID	72281
ChEMBL	CHEMBL399121
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Potency	2511.9 nM	PubChem BioAssay data set	ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417