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GLASS

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GPCR

Name	Type-1 angiotensin II receptor
Species	Homo sapiens (Human)
Gene	AGTR1
Synonym	Type-1 angiotensin II receptor HAT1R Agtr-1a type-1A angiotensin II receptor AT1 type-1B angiotensin II receptor vascular type-1 angiotensin II receptor AT3 AT2R1A AG2S Agtr-1b Agtr1 angiotensin II receptor angiotensin II receptor, type 1 angiotensin II receptor, type 1a angiotensin II receptor, type 1b angiotensin II type-1 receptor angiotensin II type-1A receptor AT2R1 AT1BR AT1AR AT1 receptor Angtr-1b Angtr-1a angiotensin II type-1B receptor [ Show all ]
Disease	Metabolic syndrome x Myocardial infarction Hypertension Restenosis Alzheimer disease High blood pressure Heart failure Unspecified Hypotension [ Show all ]
Length	359
Amino acid sequence	MILNSSTEDGIKRIQDDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLVVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNYLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLLAGLASLPAIIHRNVFFIENTNITVCAFHYESQNSTLPIGLGLTKNILGFLFPFLIILTSYTLIWKALKKAYEIQKNKPRNDDIFKIIMAIVLFFFFSWIPHQIFTFLDVLIQLGIIRDCRIADIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKRYFLQLLKYIPPKAKSHSNLSTKMSTLSYRPSDNVSSSTKKPAPCFEVE
UniProt	P30556
Protein Data Bank	6do1, 4zud, 4yay
GPCR-HGmod model	P30556
3D structure model	This structure is from PDB ID 6do1.
BioLiP	BL0312790, BL0326733, BL0439004,BL0439005
Therapeutic Target Database	T74456
ChEMBL	CHEMBL227
IUPHAR	34
DrugBank	BE0000062

Ligand

Name	CHEMBL2158345
Molecular formula	C18H13N3O6S
IUPAC name	[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate
Molecular weight	399.377
Hydrogen bond acceptor	9
Hydrogen bond donor	0
XlogP	2.6
Synonyms	4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-methyl-3-nitrobenzoate SMR002078185 AB00687547-01 MCULE-6637258384 ZINC4377288 BDBM50393924 MLS003389521 SR-01000020409 AC1OHVTW MLS-0437362.0001 [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methyl-3-nitrobenzoate CHEBI:93304 MolPort-003-127-652 877636-48-1 F2510-0130 SR-01000020409-1 AKOS024654800 MLS-0437362.0002 [ Show all ]
Inchi Key	ADBWXKRHRFJRHX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H13N3O6S/c1-11-3-4-12(7-14(11)21(24)25)17(23)27-16-9-26-13(8-15(16)22)10-28-18-19-5-2-6-20-18/h2-9H,10H2,1H3
PubChem CID	7217946
ChEMBL	CHEMBL2158345
IUPHAR	N/A
BindingDB	50393924
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	<79000.0 nM	PMID23010269	BindingDB,ChEMBL

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