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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	80-54-6
Molecular formula	C14H20O
IUPAC name	3-(4-tert-butylphenyl)-2-methylpropanal
Molecular weight	204.313
Hydrogen bond acceptor	1
Hydrogen bond donor	0
XlogP	3.9
Synonyms	CTK8B2342 Hydrocinnamaldehyde, p-tert-butyl-.alpha.-methyl- Lillial NCGC00091024-02 .alpha.-Methyl-p-(tert-butyl)hydrocinnamaldehyde p-t-Butyl-alpha-methylhydrocinnamaldehyde 3-(4-t-butylphenyl)-2-methylpropionaldehyde Q-201305 3-(p-tert.-butylphenyl)-2-methylpropanal ST4142856 4-tert-butyl-alpha-methylhydrocinnamaldehyde ACMC-209pjo Benzenepropanal, 4-tert-butyl-.alpha.-methyl- DSSTox_GSID_26500 KS-00000NAX Lilyaldehyde NCGC00258963-01 2-(4-tert-Butylbenzyl)propionaldehydeanalytical standard p-tert-Butyl-\|A-methylhydrocinnamaldeh 3-(4-tert-Butylphenyl)-2-methylpropanal S657 3-[4-(tert-butyl)phenyl]-2-methylpropanal Tox21_303107 75166-25-5 AN-24028 beta-3-(4-tert-Butylphenyl)isobutyraldehyde EC 201-289-8 Lilialdehyde MolPort-001-791-540 NSC22275 2-[(4-tert-Butylphenyl)methyl]propanal Propionaldehyde, .beta.-(4-tert-butylphenyl)-.alpha.-methyl- 3-(4-tert-Butylphenyl)isobutyraldehyde SDQFDHOLCGWZPU-UHFFFAOYSA-N 4-tert-butyl-.alpha.-methyl hydrocinnamic aldehyde X-2147 AC1L5GMT Benzenepropanal, 4-(1,1-dimethylethyl)-.alpha.-methyl- DS-17933 I14-8028 lily aldehyde NCGC00091024-03 2-(4-tert-Butylbenzyl)propionaldehyde p-tert-Butyl-.alpha.-methylhydrocinnamaldehyde 3-(4-tert-butyl-phenyl)-2-methyl-propionaldehyde RP26100 3-(p-tert.butyl-phenyl)-2-methyl-propionaldehyde STK709232 4-tert-Butyl-\|A-methyl-benzenepropanal AKOS005522624 Benzenepropanal, 4-[1,1-dimethylethyl]-.alpha.-methyl- DSSTox_RID_78125 Lilestralis MCULE-9225317698 NSC 22275 2-methyl-3-(4-tert-butylphenyl) propanal p-tert.butyl-alpha-methyl-hydrocinnamaldehyde 3-(4-tert-Butylphenyl)-2-methylpropanal # SC-74649 39390-70-0 TR-031277 ANW-37378 Butylphenyl methylpropional CHEMBL1496715 FT-0619488 liliale NCGC00091024-01 .alpha.-Methyl, .beta.-(p-tert-butylphenyl)propionaldehyde p-t-Butyl-.alpha.-methylhydrocinnamaldehyde 3-(4-(tert-Butyl)phenyl)-2-methylpropanal Protectol PP (Lilial) 3-(p-tert.-butyl-phenyl)-2-methyl-propionaldehyde ST24041450 4-tert-Butyl-alpha-methyldihydrocinnamaldehyde AC1Q1QYX Benzenepropanal, 4-(tert-butyl)-alpha-methyl- DSSTox_CID_6500 KB-178275 Lilyal NCGC00257026-01 2-(4-tert-Butylbenzyl)propionaldehyde, analytical standard p-tert-Butyl-.alpha.-methylhydrocinnamic aldehyde 3-(4-tert-butylphenyl)-2-methyl-propanal RTR-031277 3-(p-tert.butylphenyl)-2-methyl-propionaldehyde Tox21_201412 4-tert-Butyl-\|A-methyl-hydrocinnamaldehyde Aldehyde MBDC Benzenepropanal,1-dimethylethyl)-.alpha.-methyl- DTXSID9026500 Lilial methyl butyldihydrocinnamaldehyde NSC-22275 2-methyl-3-(4-tert-butylphenyl)-propanal Propanal, .alpha.-methyl-.beta.-(p-tert.-butylphenyl)- 3-(4-tert-Butylphenyl)-2-methylpropionaldehyde SCHEMBL81866 4-07-00-00802 (Beilstein Handbook Reference) WLN: VHY1&1R DX1&1&1 A839940 B1145 CAS-80-54-6 [ Show all ]
Inchi Key	SDQFDHOLCGWZPU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3
PubChem CID	228987
ChEMBL	CHEMBL1496715
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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