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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	SMR000029983
Molecular formula	C25H25FN4O3
IUPAC name	N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
Molecular weight	448.498
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	3.2
Synonyms	AKOS021718169 N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide HMS2183L16 AC1MMRF0 MLS001367504 N-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}-1,3-benzodioxole-5-carboxamide MCULE-8935825321 AKOS001900320 MolPort-003-050-061 CHEMBL1541600 MLS000094405 [ Show all ]
Inchi Key	ABTALAXWNWMKCX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H25FN4O3/c26-20-4-6-21(7-5-20)29-10-12-30(13-11-29)22(19-2-1-9-27-15-19)16-28-25(31)18-3-8-23-24(14-18)33-17-32-23/h1-9,14-15,22H,10-13,16-17H2,(H,28,31)
PubChem CID	3243246
ChEMBL	CHEMBL1541600
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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