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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	MLS000122826
Molecular formula	C23H27N5O3S2
IUPAC name	2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Molecular weight	485.621
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	3.3
Synonyms	2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide BDBM62077 SMR000123471 2-{4-(2,4-Dimethyl-phenyl)-5-[4-(piperidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide cid_1431538 AKOS000801217 MLS001368484 2-[[4-(2,4-dimethylphenyl)-5-(4-piperidinosulfonylphenyl)-1,2,4-triazol-3-yl]thio]acetamide ZINC1328355 HMS2402A23 2-[[4-(2,4-dimethylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide ASN 04654721 Oprea1_676674 2-[[4-(2,4-dimethylphenyl)-5-[4-(1-piperidinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]acetamide CHEMBL1382150 AC1LS11I [ Show all ]
Inchi Key	CGIRIMAQFCOUKP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H27N5O3S2/c1-16-6-11-20(17(2)14-16)28-22(25-26-23(28)32-15-21(24)29)18-7-9-19(10-8-18)33(30,31)27-12-4-3-5-13-27/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,24,29)
PubChem CID	1431538
ChEMBL	CHEMBL1382150
IUPHAR	N/A
BindingDB	62077
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	31622.8 nM	PubChem BioAssay data set	ChEMBL

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