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

NameCHEMBL51606
Molecular formulaC32H31N7O4
IUPAC name(3R,3aS,6aR)-3-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-2-methyl-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-4-one
Molecular weight577.645
Hydrogen bond acceptor9
Hydrogen bond donor1
XlogP4.0
SynonymsBDBM50282900
SCHEMBL9303946
2-Butyl-6-((3R,3aS,6aR)-2-methyl-4-oxo-hexahydro-furo[3,4-d]isoxazol-3-yl)-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-quinazolin-4-one
Inchi KeyGZKMGJWQSRSTMU-MKYKQAKUSA-N
Inchi IDInChI=1S/C32H31N7O4/c1-3-4-9-27-33-25-15-14-21(29-28-26(43-38(29)2)18-42-32(28)41)16-24(25)31(40)39(27)17-19-10-12-20(13-11-19)22-7-5-6-8-23(22)30-34-36-37-35-30/h5-8,10-16,26,28-29H,3-4,9,17-18H2,1-2H3,(H,34,35,36,37)/t26-,28+,29-/m0/s1
PubChem CID22850890
ChEMBLCHEMBL51606
IUPHARN/A
BindingDB50282900
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC5068.0 nM, Bioorg. Med. Chem. Lett., (1994) 4:15:1819BindingDB,ChEMBL

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