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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	MLS000078398
Molecular formula	C22H20FN5O2
IUPAC name	4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole
Molecular weight	405.433
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	3.4
Synonyms	8-fluoro-4-(4-piperonylpiperazino)-5H-pyrimid[5,4-b]indole MCULE-3250342752 BDBM36900 NCGC00020557-01 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoranyl-5H-pyrimido[5,4-b]indole cid_659623 STK537916 AC1LD1AG NCGC00020557-02 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole HMS2177E16 ZINC2262469 AKOS005468492 MolPort-002-564-915 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-8-fluoro-5H-pyrimido[5,4-b]indole CHEMBL1304582 SMR000040683 [ Show all ]
Inchi Key	HBVIUQRSDMYKQV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H20FN5O2/c23-15-2-3-17-16(10-15)20-21(26-17)22(25-12-24-20)28-7-5-27(6-8-28)11-14-1-4-18-19(9-14)30-13-29-18/h1-4,9-10,12,26H,5-8,11,13H2
PubChem CID	659623
ChEMBL	CHEMBL1304582
IUPHAR	N/A
BindingDB	36900
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	8912.5 nM	PubChem BioAssay data set	ChEMBL

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