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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	SMR000000828
Molecular formula	C26H22N2O6S
IUPAC name	N-[2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Molecular weight	490.53
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	3.8
Synonyms	AC1LDDFH MLS000889506 HMS2334P16 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 MLS000030274 ASN 09858518 HMS1693G22 [ Show all ]
Inchi Key	ABASPDXXGVZLIQ-UHFFFAOYSA-N
Inchi ID	InChI=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 CID	646329
ChEMBL	CHEMBL1444343
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	31622.8 nM	PubChem BioAssay data set	ChEMBL

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