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

You can:

GPCR

NameType-1 angiotensin II receptor
SpeciesBos taurus (Bovine)
GeneAGTR1
SynonymAngiotensin II type-1 receptor
AT1
DiseaseN/A for non-human GPCRs
Length359
Amino acid sequenceMILNSSTEDGIKRIQDDCPKAGRHNYIFIMIPTLYSIIFVVGIFGNSLVVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNYLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLLAGLASLPTIIHRNVFFIENTNITVCAFHYESQNSTLPVGLGLTKNILGFLFPFLIILTSYTLIWKTLKKAYEIQKNKPRKDDIFKIILAIVLFFFFSWVPHQIFTFMDVLIQLGLIRDCKIEDIVDTAMPITICLAYFNNCLNPLFYGFLGKKFKKYFLQLLKYIPPKAKSHSNLSTKMSTLSYRPSENGNSSTKKPAPCIEVE
UniProtP25104
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3374
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL112414
Molecular formulaC25H28N2O5
IUPAC name2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
Molecular weight436.508
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP4.1
Synonyms2-Butyl-3-(2''-carboxy-biphenyl-4-ylmethyl)-5-(1-hydroxy-1-methyl-ethyl)-3H-imidazole-4-carboxylic acid
SCHEMBL682612
1-[(2'-Carboxy-1,1'-biphenyl-4-yl)methyl]-2-butyl-4-(1-hydroxy-1-methylethyl)-1H-imidazole-5-carboxylic acid
BDBM50049122
L007453
Inchi KeyHLNVPCYKKCOJNW-UHFFFAOYSA-N
Inchi IDInChI=1S/C25H28N2O5/c1-4-5-10-20-26-22(25(2,3)32)21(24(30)31)27(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)23(28)29/h6-9,11-14,32H,4-5,10,15H2,1-3H3,(H,28,29)(H,30,31)
PubChem CID10765381
ChEMBLCHEMBL112414
IUPHARN/A
BindingDB50049122
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC5030.0 nMPMID8568823BindingDB,ChEMBL

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