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GPCR

NameType-1 angiotensin II receptor
SpeciesHomo sapiens (Human)
GeneAGTR1
SynonymType-1 angiotensin II receptor
HAT1R
Agtr-1a
type-1A angiotensin II receptor
AT1
[ Show all ]
DiseaseMetabolic syndrome x
Myocardial infarction
Hypertension
Restenosis
Alzheimer disease
[ Show all ]
Length359
Amino acid sequenceMILNSSTEDGIKRIQDDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLVVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNYLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLLAGLASLPAIIHRNVFFIENTNITVCAFHYESQNSTLPIGLGLTKNILGFLFPFLIILTSYTLIWKALKKAYEIQKNKPRNDDIFKIIMAIVLFFFFSWIPHQIFTFLDVLIQLGIIRDCRIADIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKRYFLQLLKYIPPKAKSHSNLSTKMSTLSYRPSDNVSSSTKKPAPCFEVE
UniProtP30556
Protein Data Bank6do1, 4zud, 4yay
GPCR-HGmod modelP30556
3D structure modelThis structure is from PDB ID 6do1.
BioLiPBL0312790, BL0326733, BL0439004,BL0439005
Therapeutic Target DatabaseT74456
ChEMBLCHEMBL227
IUPHAR34
DrugBankBE0000062

Ligand

Namecandesartan
Molecular formulaC24H20N6O3
IUPAC name2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
Molecular weight440.463
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP4.1
SynonymsSR-05000001447-2
UNII-S8Q36MD2XX
2-Ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylic acid
CHEMBL1016
2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylic acid
[ Show all ]
Inchi KeyHTQMVQVXFRQIKW-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
PubChem CID2541
ChEMBLCHEMBL1016
IUPHAR587, 6907
BindingDB50240609
DrugBankDB13919

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
N/A N/ADrugBank
Affinity0.1 nMPMID15974591ChEMBL
AT1 affinity0.1 nM l-1PMID12773029ChEMBL
Emax4.0 hrPMID15974591ChEMBL
IC500.19 - 0.32 nMPMID10193788IUPHAR
IC500.69 nMPMID26824643BindingDB
IC500.69 nMPMID26824643ChEMBL
IC5010.72 nMPMID26824643ChEMBL
IC5011.0 nMPMID26824643BindingDB
IC50110.0 nMPMID21071232BindingDB,ChEMBL
Kd0.0512861 nMPMID10079018IUPHAR
Ki0.17 nMPMID12570021BindingDB
Ki3.5 nMPMID26824643BindingDB,ChEMBL
pD29.97 -PMID21071232ChEMBL
pKa3.9 -PMID15974591ChEMBL
Ratio Ki10.0 -PMID21071232ChEMBL
Relative binding affinity1.0 -PMID12773029ChEMBL

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