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GLASS

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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.
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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	MLS000094053
Molecular formula	C16H16FN5O2S
IUPAC name	ethyl 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
Molecular weight	361.395
Hydrogen bond acceptor	8
Hydrogen bond donor	0
XlogP	3.5
Synonyms	AC1MMDA5 ethyl 2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate SMR000029668 CHEBI:108088 F0682-0881 2-[[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]thio]butyric acid ethyl ester cid_3236943 AKOS024596571 ethyl 2-[[3-(4-fluorophenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl]butanoate SR-01000100257 HMS2177E21 863460-57-5 ethyl 2-((3-(4-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)thio)butanoate MolPort-003-049-319 BDBM70348 ethyl 2-{[3-(4-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]thio}butanoate SR-01000100257-1 2-[[3-(4-fluorophenyl)-7-triazolo[4,5-d]pyrimidinyl]thio]butanoic acid ethyl ester CHEMBL1569877 MCULE-2487712224 [ Show all ]
Inchi Key	AACUKVXTFOXDGE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H16FN5O2S/c1-3-12(16(23)24-4-2)25-15-13-14(18-9-19-15)22(21-20-13)11-7-5-10(17)6-8-11/h5-9,12H,3-4H2,1-2H3
PubChem CID	3236943
ChEMBL	CHEMBL1569877
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	19952.6 nM	PubChem BioAssay data set	ChEMBL

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