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:

Ligand

NameCHEMBL124771
Molecular formulaC33H37BrFN5O6S
IUPAC nametert-butyl N-[2-[4-[[1-[2-bromo-5-(propanoylamino)phenyl]-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
Molecular weight730.65
Hydrogen bond acceptor8
Hydrogen bond donor2
XlogP6.2
SynonymsSCHEMBL9399046
ANYZBXXMSODYCE-UHFFFAOYSA-N
2-[2-Bromo-5-(propionylamino)phenyl]-4-[[2'-[N-(t-butoxycarbonyl)sulfamoyl]-3-fluorobiphenyl-4-yl]methyl]-5-n-butyl-2,4-dihydro-3H-1,2,4-triazol-3-on
BDBM50030729
N-{4-Bromo-3-[3-butyl-4-(3-fluoro-2-(N-t-butyloxycarbonyl)-Sulfanamido-biphenyl-4-ylmethyl)-5-oxo-4,5-dihydro-[1,2,4]triazol-1-yl]-phenyl}-propionamide
Inchi KeyANYZBXXMSODYCE-UHFFFAOYSA-N
Inchi IDInChI=1S/C33H37BrFN5O6S/c1-6-8-13-29-37-40(27-19-23(16-17-25(27)34)36-30(41)7-2)32(43)39(29)20-22-15-14-21(18-26(22)35)24-11-9-10-12-28(24)47(44,45)38-31(42)46-33(3,4)5/h9-12,14-19H,6-8,13,20H2,1-5H3,(H,36,41)(H,38,42)
PubChem CID10032851
ChEMBLCHEMBL124771
IUPHARN/A
BindingDB50030729
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.

Known GPCRs

You can:

Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
10033Type-1 angiotensin II receptorP34976AGTR1Oryctolagus cuniculus (Rabbit)359
10035Type-1 angiotensin II receptorP30556AGTR1Homo sapiens (Human)359
10032Type-2 angiotensin II receptorP50052AGTR2Homo sapiens (Human)363
10034Type-2 angiotensin II receptorP35351Agtr2Rattus norvegicus (Rat)363

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