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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	MLS000571301
Molecular formula	C22H23N3O4S2
IUPAC name	ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Molecular weight	457.563
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	4.2
Synonyms	BDBM39792 ethyl 2-{3-[(4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate STK190165 MCULE-8144864207 2-[3-[(4,6-diketo-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]-2,5-dimethyl-pyrrol-1-yl]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate MolPort-002-176-348 AC1LSSSA BIM-0037919.P001 ethyl 2-{3-[(4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ZINC1410545 CHEMBL1533351 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1-pyrrolyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester ethyl 2-[3-[[4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethyl-pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate SMR000193669 AKOS000331037 CBMicro_037829 HMS2466N21 cid_1494229 MLS003904967 [ Show all ]
Inchi Key	CIDRMTABINCFNT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H23N3O4S2/c1-4-29-21(28)17-14-7-5-6-8-16(14)31-20(17)25-11(2)9-13(12(25)3)10-15-18(26)23-22(30)24-19(15)27/h9-10H,4-8H2,1-3H3,(H2,23,24,26,27,30)
PubChem CID	1494229
ChEMBL	CHEMBL1533351
IUPHAR	N/A
BindingDB	39792
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	39810.7 nM	PubChem BioAssay data set	ChEMBL

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