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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	SMR000078129
Molecular formula	C15H15F3N2O2S
IUPAC name	ethyl 3-[[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl]propanoate
Molecular weight	344.352
Hydrogen bond acceptor	8
Hydrogen bond donor	0
XlogP	3.2
Synonyms	MCULE-8125554747 ZINC4058282 CHEMBL1599779 MolPort-002-277-054 ethyl 3-{[3-cyano-4-(trifluoromethyl)-5H,6H,7H-cyclopenta[b]pyridin-2-yl]sulfanyl}propanoate SS-0319 AKOS003599009 HMS2482G23 MLS000050672 ethyl 3-[3-cyano-4-(trifluoromethyl)-5,6,7-trihydrocyclopenta[1,2-e]pyridin-2- ylthio]propanoate RSC005124 626227-09-6 ethyl 3-{[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl}propanoate KS-00003RT0 ST039544 MLS002547061 ethyl 3-[[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl]propanoate AC1MGJA4 ethyl 3-{[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]thio}propanoate [ Show all ]
Inchi Key	ACJJLTJHFPFIQK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C15H15F3N2O2S/c1-2-22-12(21)6-7-23-14-10(8-19)13(15(16,17)18)9-4-3-5-11(9)20-14/h2-7H2,1H3
PubChem CID	2961898
ChEMBL	CHEMBL1599779
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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