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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	MLS000693296
Molecular formula	C21H15BrN4O2S
IUPAC name	4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
Molecular weight	467.341
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	4.2
Synonyms	4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic Acid BRD-K34905772-001-01-9 4-{[4-(4-bromophenyl)-5-(3-pyridyl)-1,2,4-triazol-3-ylthio]methyl}benzoic acid ST50085766 4-({[4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoic acid AKOS002192387 HMS2638L22 4-[[[4-(4-bromophenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid CBKinase1_009226 MolPort-000-462-428 678558-55-9 CHEMBL1492247 ZINC1049838 4-({[4-(4-bromophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzoic acid BDBM87437 HMS3362F11 4-[[[4-(4-bromophenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid CBKinase1_021626 SMR000300439 AC1LOLKP cid_1242321 [ Show all ]
Inchi Key	ABTVZXUHGLILMC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H15BrN4O2S/c22-17-7-9-18(10-8-17)26-19(16-2-1-11-23-12-16)24-25-21(26)29-13-14-3-5-15(6-4-14)20(27)28/h1-12H,13H2,(H,27,28)
PubChem CID	1242321
ChEMBL	CHEMBL1492247
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	35481.3 nM	PubChem BioAssay data set	ChEMBL

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