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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	MLS000760186
Molecular formula	C18H19ClN2O3S
IUPAC name	[4-(2-chlorophenyl)piperazin-1-yl]-(3,4-dihydroxy-5-methoxyphenyl)methanethione
Molecular weight	378.871
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	3.5
Synonyms	(4Z)-4-[[4-(2-chlorophenyl)piperazino]-mercapto-methylene]-2-hydroxy-6-methoxy-cyclohexa-2,5-dien-1-one AKOS034471830 MolPort-004-281-658 CHEMBL1386851 Z57052919 (4Z)-4-[[4-(2-chlorophenyl)piperazin-1-yl]-sulfanyl-methylidene]-2-methoxy-6-oxidanyl-cyclohexa-2,5-dien-1-one AC1O1JMF MCULE-9607151367 4-[[4-(2-chlorophenyl)piperazin-1-yl]-sulfanylmethylidene]-2-hydroxy-6-methoxycyclohexa-2,5-dien-1-one BDBM61839 SCHEMBL12950710 (4E)-4-[[4-(2-chlorophenyl)piperazin-1-yl]-sulfanylmethylidene]-2-hydroxy-6-methoxycyclohexa-2,5-dien-1-one 796067-84-0 cid_6098163 ZINC03338785 (4Z)-4-[[4-(2-chlorophenyl)piperazin-1-yl]-sulfanylmethylidene]-2-hydroxy-6-methoxycyclohexa-2,5-dien-1-one AC1O9DOH 5-[4-(2-chlorophenyl)piperazine-1-carbothioyl]-3-methoxybenzene-1,2-diol SMR000368614 (4Z)-4-[[4-(2-chlorophenyl)-1-piperazinyl]-mercaptomethylidene]-2-hydroxy-6-methoxy-1-cyclohexa-2,5-dienone AC1NWIA4 HMS2697P21 ZINC13121809 [ Show all ]
Inchi Key	BUROKOGOWXVRCQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H19ClN2O3S/c1-24-16-11-12(10-15(22)17(16)23)18(25)21-8-6-20(7-9-21)14-5-3-2-4-13(14)19/h2-5,10-11,22-23H,6-9H2,1H3
PubChem CID	2455058
ChEMBL	CHEMBL1386851
IUPHAR	N/A
BindingDB	61839
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	35481.3 nM	PubChem BioAssay data set	ChEMBL

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