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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	MLS001116397
Molecular formula	C20H19ClN4O5S2
IUPAC name	5-chloro-2-ethylsulfonyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide
Molecular weight	494.965
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	2.6
Synonyms	5-chloro-2-ethylsulfonyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]-4-pyrimidinecarboxamide D053-0371 STK883726 AKOS001872932 5-chloro-2-(ethylsulfonyl)-N-{4-[methyl(phenyl)sulfamoyl]phenyl}pyrimidine-4-carboxamide CHEMBL1416089 NCGC00115074-01 5-chloro-2-ethylsulfonyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide HMS1843F08 ZINC8611965 5-chloranyl-2-ethylsulfonyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide BDBM54838 MLS003880625 5-chloro-2-esyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide cid_16012896 SMR000625584 MCULE-5762921859 5-chloro-2-(ethylsulfonyl)-N-(4-{[methyl(phenyl)amino]sulfonyl}phenyl)pyrimidine-4-carboxamide MolPort-000-399-417 [ Show all ]
Inchi Key	BQRKTURWLVUUPM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H19ClN4O5S2/c1-3-31(27,28)20-22-13-17(21)18(24-20)19(26)23-14-9-11-16(12-10-14)32(29,30)25(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,23,26)
PubChem CID	16012896
ChEMBL	CHEMBL1416089
IUPHAR	N/A
BindingDB	54838
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	3564.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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