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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	MLS001035753
Molecular formula	C18H18N2O4S
IUPAC name	N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
Molecular weight	358.412
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	4.1
Synonyms	N-[(2-hydroxy-5-isopropyl-phenyl)thiocarbamoyl]-piperonylamide HMS2976H20 N-[(2-oxidanyl-5-propan-2-yl-phenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide AP-970/42736506 MolPort-001-629-972 SR-01000797078-2 CHEMBL1561507 N-[(2-hydroxy-5-propan-2-ylanilino)-sulfanylidenemethyl]-1,3-benzodioxole-5-carboxamide AC1MG1NM MCULE-2503031008 SMR000666309 BDBM80046 N-(1,3-benzodioxol-5-ylcarbonyl)-N'-(2-hydroxy-5-isopropylphenyl)thiourea ZINC4998976 cid_2954096 N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide AKOS000443596 SR-01000797078 [ Show all ]
Inchi Key	CZQVWFIRDZMZCS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H18N2O4S/c1-10(2)11-3-5-14(21)13(7-11)19-18(25)20-17(22)12-4-6-15-16(8-12)24-9-23-15/h3-8,10,21H,9H2,1-2H3,(H2,19,20,22,25)
PubChem CID	2954096
ChEMBL	CHEMBL1561507
IUPHAR	N/A
BindingDB	80046
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	19952.6 nM	PubChem BioAssay data set	ChEMBL

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