Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

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	valsartan
Molecular formula	C24H29N5O3
IUPAC name	(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
Molecular weight	435.528
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	4.4
Synonyms	Prexxartan (oral solution) SBI-0206738.P001 Spectrum3_001831 Tareg Vals Valsartan [USAN:INN] Valtan (TN) N-[p-(o-1H-Tetrazol-5-ylphenyl)benzyl]-N-valeryl-L-valine BIDD:GT0345 CEPA brand of valsartan (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid D00400 (s)-3-methyl-2-{pentanoyl-[-2'-(1h-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid DS-1248 137862-53-4 GTPL593 4997-EP2277879A1 HY-18204 4997-EP2301936A1 KBio2_007423 AB0013966 L-Valine, N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-(9CI) AC1L1U1M MLS000759423 AN-7255 N-(1-OXOPENTYL)-N-[[2'-(2H-TETRAZOL-5-YL)[1,1'-BIPHENYL]-4-YL]METHYL]-L-VALINE Novartis brand of valsartan RTR-031794 Schwarz brand of valsartan Spectrum_001796 UNII-80M03YXJ7I valsartan (Diovan) Valsartan, European Pharmacopoeia (EP) Reference Standard Varexan N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine BRD-K45158365-001-05-6 CHEBI:9927 (5)-2-{N-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]pentanamido}-3-methylbutanoic acid (S)-3-Methyl-2-{pentanoyl-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid Exforge 3-Methyl-2-{((S)-pentanoyl)-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid HMS2093K22 4997-EP2298772A1 J-007068 4997-EP2308839A1 KBioSS_002289 AB00639940_09 Lacer brand of valsartan ACWBQPMHZXGDFX-QFIPXVFZSA-N MolPort-003-666-608 AX8018200 Pharmakon1600-01505209 SAM001246581 SPECTRUM1505209 ST2408288 VAL-489 Valsartan for peak identification, European Pharmacopoeia (EP) Reference Standard Valsartan,(S) [3H]valsartan N-Valeryl-N-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-L-valine CCG-101028 (2S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid CPD000466318 (s)-3-methyl-2-[N-({4-[2-(2h-1,2,3,4-tetrazol-5-yl) phenyl]phenyl}methyl)pentanamido]butanoic acid Diovan (TN) (S)-N-(1-Carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]-amine GP8514 4997-EP2270011A1 HMS3715P12 4997-EP2301923A1 KBio2_002287 62V534 L-Valine, N-(1-oxopentyl)-N-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)- AB2000354 MFCD00865840 AKOS015994698 N-(1-Oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-(L)-valine BDBM50049186 Provas SC-00971 Spectrum4_000749 TL8000869 Valsarran Valsartan [USAN:USP:INN:BAN] Valzaar NC00278 BR-58790 CGP 48933 (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid. D04HSR (S)-3-Methyl-2-{pentanoyl-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid EC 604-045-2 137863-60-6 HMS1922L21 4997-EP2295406A1 I14-41498 4997-EP2305219A1 KBio3_003006 AB00639940-06 L-Valine, N-(1-oxopentyl)-N-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- AC1Q5QIK MLS001424088 ANW-49040 N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine NSC-758927 S-6418 SMR000466318 SR-05000001928 V-120 Valsartan (JAN/USAN/INN) Valsartan, Pharmaceutical Secondary Standard; Certified Reference Material walsartan N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-L-valine BSPBio_003501 (2S)-3-Methyl-2-(pentanoyl-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)amino)butanoic acid (S)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid DB00177 (S)-N-(1-carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'(1H-tetrazol-5-yl)biphenyl-4-yl-methyl]amine EZR-104 3-Methyl-2-{pentanoyl-[2''-(1H-tetrazol-5-yl)-biphenyl-4-yl]-amino}-butyric acid HMS2232F05 4997-EP2298776A1 J10013 KS-00000ISS AB00639940_11 LS-161334 AK-58790 N-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-N-pentanoyl-L-valine BC204156 Prexxartan Sanol brand of valsartan Spectrum2_001120 SW197658-2 Valpression Valsartan for system suitability, European Pharmacopoeia (EP) Reference Standard Valtan N-Valeryl-N-[2'-(5-tetrazolyl)biphenyl-4-ylmethyl]-L-valine BG0645 CCG-221275 (2S)-3-methyl-2-[pentanoyl-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid CS-1967 (S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid Diovan, Valsartan (S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine GTPL3937 4997-EP2272841A1 HSDB 7519 4997-EP2301931A1 KBio2_004855 80M03YXJ7I L-Valine, N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- AC-4543 Miten AM90287 N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-L-valine Nisis PubChem9865 SCHEMBL2542 Spectrum5_001582 TR-031794 Valsartan, >=98% (HPLC) Valzaar (TN) BRD-K45158365-001-02-3 CGP-48933 (2S)-3-Methyl-2-{N-pentanoyl-N'-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butanoic acid D06UDG (S)-3-Methyl-2-{pentanoyl-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric acid Esteve brand of valsartan 2-{[2''-(2,3-Dihydro-1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-pentanoyl-amino}-3-methyl-butyric acid HMS2051L12 4997-EP2295422A2 I997 4997-EP2308562A2 KBioGR_001078 AB00639940-08 L-Valsartan ACT02671 MolPort-002-507-854 Aventis brand of valsartan N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-L-valine NSC758927 s1894 SPBio_001260 SR-05000001928-1 VA11929 Valsartan (JP17/USAN/INN) Valsartan, United States Pharmacopeia (USP) Reference Standard ZINC3875259 N-valeryl-N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)valine C24H29N5O3 (2S)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid CHEMBL1069 (s)-2-(n-((2'-(1h-tetrazol-5-yl)biphenyl-4-yl)methyl)pentanamido)-3-methylbutanoic acid Diovan (S)-N-(1-carboxy-2-methyl-prop-1-yl)-N-pentanoyl-N-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amine FT-0631156 HMS3651E04 4997-EP2298779A1 Kalpress KS-1194 AB07510 MCULE-6728882368 AKOS015914315 N-(1-oxopentyl)-N-[[2'-(1h-tetrazol-5-yl) [1,1'-bi-phenyl]-4-yl]methyl]-l-valine BCP05184 [ Show all ]
Inchi Key	ACWBQPMHZXGDFX-QFIPXVFZSA-N
Inchi ID	InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
PubChem CID	60846
ChEMBL	CHEMBL1069
IUPHAR	3937, 593
BindingDB	50049186
DrugBank	DB00177
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
Affinity	1.7 nM	PMID15974591	ChEMBL
AT1 affinity	1.4 nM l-1	PMID12773029	ChEMBL
Emax	4.0 hr	PMID15974591	ChEMBL
IC50	1.0 - 1.58 nM	PMID11206708	IUPHAR
IC50	2.43 nM	PMID8577935	IUPHAR
IC50	2.7 nM	, Bioorg. Med. Chem. Lett., (1994) 4:1:29	BindingDB,ChEMBL
Ki	4700.0 nM	PMID12773029	BindingDB,ChEMBL
pKa	3.1 -	PMID15974591	ChEMBL
pKa	4.7 -	PMID15974591	ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417