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GLASS

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GPCR

Name	Parathyroid hormone/parathyroid hormone-related peptide receptor
Species	Homo sapiens (Human)
Gene	PTH1R
Synonym	PTH1 receptor PTHR PTH/PTHrP type I receptor PTH/PTHr receptor PPR Parathyroid hormone 1 receptor PTHR1 [ Show all ]
Disease	N/A
Length	593
Amino acid sequence	MGTARIAPGLALLLCCPVLSSAYALVDADDVMTKEEQIFLLHRAQAQCEKRLKEVLQRPASIMESDKGWTSASTSGKPRKDKASGKLYPESEEDKEAPTGSRYRGRPCLPEWDHILCWPLGAPGEVVAVPCPDYIYDFNHKGHAYRRCDRNGSWELVPGHNRTWANYSECVKFLTNETREREVFDRLGMIYTVGYSVSLASLTVAVLILAYFRRLHCTRNYIHMHLFLSFMLRAVSIFVKDAVLYSGATLDEAERLTEEELRAIAQAPPPPATAAAGYAGCRVAVTFFLYFLATNYYWILVEGLYLHSLIFMAFFSEKKYLWGFTVFGWGLPAVFVAVWVSVRATLANTGCWDLSSGNKKWIIQVPILASIVLNFILFINIVRVLATKLRETNAGRCDTRQQYRKLLKSTLVLMPLFGVHYIVFMATPYTEVSGTLWQVQMHYEMLFNSFQGFFVAIIYCFCNGEVQAEIKKSWSRWTLALDFKRKARSGSSSYSYGPMVSHTSVTNVGPRVGLGLPLSPRLLPTATTNGHPQLPGHAKPGTPALETLETTPPAMAAPKDDGFLNGSCSGLDEEASGPERPPALLQEEWETVM
UniProt	Q03431
Protein Data Bank	6fj3, 3h3g, 3c4m
GPCR-HGmod model	N/A
3D structure model	This structure is from PDB ID 6fj3.
BioLiP	BL0161387, BL0433539,BL0433540, BL0161388, BL0143680,BL0143682, BL0143681,BL0143683
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1793
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	MLS001211760
Molecular formula	C21H16N2O6S2
IUPAC name	3-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
Molecular weight	456.487
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	3.1
Synonyms	3-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid CCG-4485 SMR000517824 3-{3-[5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethylene)-4-oxo-2-thioxo-1,3-thiazol idin-3-yl]propanoylamino}benzoic acid cid_1561106 ZINC1767771 3-[3-(5-Benzo[1,3]dioxol-5-ylmethylene-4-oxo-2-thioxo-thiazolidin-3-yl)-propionylamino]-benzoic acid BAS 02769574 MolPort-000-503-194 3-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid ST50150449 3-({3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}amino)benzoic acid AC1LTHYU HMS2844J14 3-[3-[(5Z)-4-keto-5-piperonylidene-2-thioxo-thiazolidin-3-yl]propanoylamino]benzoic acid BDBM82924 SCHEMBL12008590 3-[[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxopropyl]amino]benzoic acid CHEMBL1320143 STK994304 3-[3-(5-Benzo[1,3]dioxol-5-ylmethylene-4-oxo-2-thioxo-thiazolidin-3-yl)-propiony AKOS000524373 [ Show all ]
Inchi Key	ADDVYGKGQOBLPI-MFOYZWKCSA-N
Inchi ID	InChI=1S/C21H16N2O6S2/c24-18(22-14-3-1-2-13(10-14)20(26)27)6-7-23-19(25)17(31-21(23)30)9-12-4-5-15-16(8-12)29-11-28-15/h1-5,8-10H,6-7,11H2,(H,22,24)(H,26,27)/b17-9-
PubChem CID	1561106
ChEMBL	CHEMBL1320143
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	125892.0 nM	PubChem BioAssay data set	ChEMBL

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