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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	MLS001003365
Molecular formula	C20H22N2O7S
IUPAC name	[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
Molecular weight	434.463
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	2.9
Synonyms	SR-01000057638 HMS2708E20 [(4-phenylbutan-2-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate AKOS033487567 MolPort-004-277-162 4-mesyl-3-nitro-benzoic acid [2-keto-2-[(1-methyl-3-phenyl-propyl)amino]ethyl] ester CHEMBL1464832 SR-01000057638-1 781621-37-2 MCULE-5546596487 [2-oxidanylidene-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitro-benzoate BDBM71095 SMR000344844 4-methylsulfonyl-3-nitrobenzoic acid [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] ester cid_3350604 Z16345757 AC1MNCGY [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate [ Show all ]
Inchi Key	CATKSXIRUDFSIO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H22N2O7S/c1-14(8-9-15-6-4-3-5-7-15)21-19(23)13-29-20(24)16-10-11-18(30(2,27)28)17(12-16)22(25)26/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,21,23)
PubChem CID	3350604
ChEMBL	CHEMBL1464832
IUPHAR	N/A
BindingDB	71095
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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