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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	{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetonitrile
Molecular formula	C17H13N3O2S
IUPAC name	2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile
Molecular weight	323.37
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.1
Synonyms	MolPort-001-944-353 AKOS000547254 SMR000104104 2-[3-(4-methoxyphenyl)-4-oxo-3-hydroquinazolin-2-ylthio]ethanenitrile MCULE-2403233098 ZINC2361812 AB00094928-01 BAS 00718656 Oprea1_530492 CHEMBL1368372 ST50238536 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile MLS000108142 [3-(4-Methoxy-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl]-acetonitrile AC1M0E52 Cambridge id 5728160 Oprea1_656419 HMS2173N24 STK047726 316358-07-3 [ Show all ]
Inchi Key	ABHZRNMWCQKNCH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H13N3O2S/c1-22-13-8-6-12(7-9-13)20-16(21)14-4-2-3-5-15(14)19-17(20)23-11-10-18/h2-9H,11H2,1H3
PubChem CID	1973768
ChEMBL	CHEMBL1368372
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	12589.3 nM	PubChem BioAssay data set	ChEMBL

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