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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	SMR000009624
Molecular formula	C16H26N4O2S
IUPAC name	7-hexyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
Molecular weight	338.47
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.8
Synonyms	7-hexyl-3-methyl-8-(2-methylpropylthio)-1,3,7-trihydropurine-2,6-dione AKOS000717506 MolPort-000-814-759 7-hexyl-8-(isobutylsulfanyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione CHEMBL1576529 ST50241242 332033-51-9 AC1LDAW9 MLS000077296 ZINC2060821 7-hexyl-3-methyl-8-[(2-methylpropyl)sulfanyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione BAS 00844500 MolPort-001-948-165 7-HEXYL-8-(ISOBUTYLTHIO)-3-METHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE HMS2307K10 STK805589 7-hexyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione AG-690/12244841 MLS002536394 7-hexyl-3-methyl-8-[(2-methylpropyl)sulfanyl]-3,7-dihydro-1H-purine-2,6-dione 7-Hexyl-8-isobutylsulfanyl-3-methyl-3,7-dihydro-purine-2,6-dione MCULE-9842814907 Z223814128 [ Show all ]
Inchi Key	ACRRTNCMXDOPHR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H26N4O2S/c1-5-6-7-8-9-20-12-13(17-16(20)23-10-11(2)3)19(4)15(22)18-14(12)21/h11H,5-10H2,1-4H3,(H,18,21,22)
PubChem CID	645186
ChEMBL	CHEMBL1576529
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	25118.9 nM	PubChem BioAssay data set	ChEMBL

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