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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	SMR000153558
Molecular formula	C24H22N4O3S2
IUPAC name	N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
Molecular weight	478.585
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	4.3
Synonyms	N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanamide 2-[[4-benzyl-5-(2-thienyl)-1,2,4-triazol-3-yl]thio]-N-piperonyl-propionamide HMS2185N21 MLS003913128 Z14345629 AKOS002438136 N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(phenylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide CHEMBL1351556 REGID_for_CID_5156301 851185-31-4 MCULE-5314941977 MolPort-004-070-011 BDBM77305 N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(phenylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]propanamide cid_5156301 AC1NPD01 MLS000566646 [ Show all ]
Inchi Key	AIHAAYAIQLHTTF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H22N4O3S2/c1-16(23(29)25-13-18-9-10-19-20(12-18)31-15-30-19)33-24-27-26-22(21-8-5-11-32-21)28(24)14-17-6-3-2-4-7-17/h2-12,16H,13-15H2,1H3,(H,25,29)
PubChem CID	5156301
ChEMBL	CHEMBL1351556
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	95283.4 nM	PubChem BioAssay data set	ChEMBL

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