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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	SMR000059935
Molecular formula	C13H14F3NO4
IUPAC name	methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate
Molecular weight	305.253
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	1.8
Synonyms	methyl 4,4,4-tris(fluoranyl)-2-formamido-3-oxidanyl-3-(phenylmethyl)butanoate BDBM43565 cid_3000098 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxy-butyric acid methyl ester MCULE-7096129896 AKOS003619556 MLS000097808 HMS1726J05 SR-01000025394 4,4,4-trifluoro-2-formamido-3-hydroxy-3-(phenylmethyl)butanoic acid methyl ester methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate AKOS016874834 CHEMBL1584884 MolPort-002-486-095 HMS2347A10 SR-01000025394-1 AC1MHCYK [ Show all ]
Inchi Key	ABMFGIMJEWDYRN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H14F3NO4/c1-21-11(19)10(17-8-18)12(20,13(14,15)16)7-9-5-3-2-4-6-9/h2-6,8,10,20H,7H2,1H3,(H,17,18)
PubChem CID	3000098
ChEMBL	CHEMBL1584884
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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