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-1B angiotensin II receptor
SpeciesRattus norvegicus (Rat)
GeneAgtr1b
SynonymAngiotensin II type-1B receptor
AT1B
AT3
DiseaseN/A for non-human GPCRs
Length359
Amino acid sequenceMTLNSSTEDGIKRIQDDCPKAGRHNYIFVMIPTLYSIIFVVGIFGNSLVVIVIYFYMKLKTVASVFLLNLALADLCFLLTLPLWAVYTAMEYRWPFGNHLCKIASASVSFNLYASVFLLTCLSIDRYLAIVHPMKSRLRRTMLVAKVTCIIIWLMAGLASLPAVIYRNVYFIENTNITVCAFHYESQNSTLPIGLGLTKNILGFVFPFLIILTSYTLIWKALKKAYKIQKNTPRNDDIFRIIMAIVLFFFFSWVPHQIFTFLDVLIQLGIIRDCEIADIVDTAMPITICIAYFNNCLNPLFYGFLGKKFKKYFLQLLKYIPPTAKSHAGLSTKMSTLSYRPSDNMSSSAKKSASFFEVE
UniProtP29089
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL263
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL300487
Molecular formulaC33H33N5O5
IUPAC name2-butyl-3-[[4-[[(2S)-2-(2-carboxypyrrol-1-yl)-3-phenylpropanoyl]amino]phenyl]methyl]-5-pyrrol-1-ylimidazole-4-carboxylic acid
Molecular weight579.657
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP5.5
Synonyms1-[4-[[(S)-1-Oxo-2-benzyl-2-[2-carboxy-1H-pyrrol-1-yl]ethyl]amino]benzyl]-2-butyl-4-(1H-pyrrol-1-yl)-1H-imidazole-5-carboxylic acid
BDBM50047931
2-Butyl-3-{4-[2-(2-carboxy-pyrrol-1-yl)-3-phenyl-propionylamino]-benzyl}-5-pyrrol-1-yl-3H-imidazole-4-carboxylic acid
Inchi KeyGLOSNRHUTKBLFC-MHZLTWQESA-N
Inchi IDInChI=1S/C33H33N5O5/c1-2-3-13-28-35-30(36-18-7-8-19-36)29(33(42)43)38(28)22-24-14-16-25(17-15-24)34-31(39)27(21-23-10-5-4-6-11-23)37-20-9-12-26(37)32(40)41/h4-12,14-20,27H,2-3,13,21-22H2,1H3,(H,34,39)(H,40,41)(H,42,43)/t27-/m0/s1
PubChem CID44293818
ChEMBLCHEMBL300487
IUPHARN/A
BindingDB50047931
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC50340.0 nMPMID8510101BindingDB,ChEMBL

yangzhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218