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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	850914-98-6
Molecular formula	C20H23N7O2S2
IUPAC name	8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
Molecular weight	457.571
Hydrogen bond acceptor	8
Hydrogen bond donor	0
XlogP	2.8
Synonyms	F0570-0432 SMR000015963 AC1LDFZE IDI1_004337 UPCMLD0ENAT5831691:001 8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione CHEMBL1470943 MLS000101188 AB00396686-03 HMS1384P12 ST51072492 1,3-dimethyl-7-[2-(5-methyl(1,3,4-thiadiazol-2-ylthio))ethyl]-8-[methylbenzyla mino]-1,3,7-trihydropurine-2,6-dione AKOS001377547 MCULE-8499969514 ZINC37866271 8-[benzyl(methyl)amino]-1,3-dimethyl-7-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3,7-dihydro-1H-purine-2,6-dione ChemDiv2_005622 MolPort-002-639-544 AB00396686-09 HMS2453L03 STK847731 8-(benzyl(methyl)amino)-1,3-dimethyl-7-(2-((5-methyl-1,3,4-thiadiazol-2-yl)thio)ethyl)-1H-purine-2,6(3H,7H)-dione MLS000039599 [ Show all ]
Inchi Key	AEFDHGJQUSAVJD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H23N7O2S2/c1-13-22-23-19(31-13)30-11-10-27-15-16(25(3)20(29)26(4)17(15)28)21-18(27)24(2)12-14-8-6-5-7-9-14/h5-9H,10-12H2,1-4H3
PubChem CID	666437
ChEMBL	CHEMBL1470943
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	39810.7 nM	PubChem BioAssay data set	ChEMBL

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