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GLASS

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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	L-732,138
Molecular formula	C22H18F6N2O3
IUPAC name	[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
Molecular weight	472.387
Hydrogen bond acceptor	9
Hydrogen bond donor	2
XlogP	4.7
Synonyms	MFCD00237267 N-Acetyltryptophan 3,5-bis(trifluoromethyl)benzyl ester SMR001254094 ZINC598586 148451-96-1 AKOS015898307 D08ZBV N-acetyl-l-tryptophan 3,5-bis(trifluoromethyl) benzyl ester NCGC00024832-02 SR-01000597431 3,5-Bis(trifluoromethyl)benzyl N-acetyltryptophan BDBM21016 GTPL9461 L732138 LP00028 N-Acetyl-L-tryptophan-3,5-bistrifluoromethylbenzyl ester NCGC00260713-01 Tox21_500028 AC-TRP-3,5-BIS(TRIFLUOROMETHYL)BENZYL ESTER I10-1459 MLS002172463 NCGC00015066-01 SR-01000075194 [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate API0007694 DTXSID20163989 L-732138 Lopac-A-5330 N-Acetyl-L-tryptophan 3,5-bis(trifluoromethyl)benzyl ester NCGC00024832-03 SR-01000597431-1 BIDD:GT0377 HMS2234A11 LS-158105 N-Acetyl-L-trytophan 3,5-bis(trifluoromethyl)benzyl ester SCHEMBL3682000 ZB014526 (S)-3,5-bis(trifluoromethyl)benzyl 2-acetamido-3-(1H-indol-3-yl)propanoate AC1L31NR CHEMBL22870 L 732138 N-Acetyl-L-trp-3,5-bistrifluoromethylbenzyl ester NCGC00024832-01 SR-01000075194-1 3,5-Bis(tfm)Bz nactrp B6478 EU-0100028 L-Tryptophan, N-acetyl-, (3,5-bis(trifluoromethyl)phenyl)methyl ester Lopac0_000028 N-Acetyl-L-tryptophan 3,5-bis(trifluoromethyl)benzyl ester, >=99% (TLC), powder NCGC00024832-04 Tocris-0868 A 5330 CCG-204124 HMS3260E17 [ Show all ]
Inchi Key	BYYQYXVAWXAYQC-IBGZPJMESA-N
Inchi ID	InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
PubChem CID	132837
ChEMBL	CHEMBL22870
IUPHAR	9461
BindingDB	21016
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	28183.8 nM	PubChem BioAssay data set	ChEMBL

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