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

NameCHEMBL94176
Molecular formulaC34H29F3N4O4S
IUPAC nameN-[2-[4-[[3-[(2-methylcyclopropyl)methyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide
Molecular weight646.685
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP6.8
Synonyms4''-[3-(2-Methyl-cyclopropylmethyl)-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid benzoylamide
BDBM50039878
4-[[2'-(N-Benzoylsulfamoyl)biphenyl-4-yl]methyl]-2,4-dihydro-5-[(2-methylcyclopropyl)methyl]-2-[2-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-3-one
CCJJBAOBCOBULM-UHFFFAOYSA-N
SCHEMBL9145343
Inchi KeyCCJJBAOBCOBULM-UHFFFAOYSA-N
Inchi IDInChI=1S/C34H29F3N4O4S/c1-22-19-26(22)20-31-38-41(29-13-7-6-12-28(29)34(35,36)37)33(43)40(31)21-23-15-17-24(18-16-23)27-11-5-8-14-30(27)46(44,45)39-32(42)25-9-3-2-4-10-25/h2-18,22,26H,19-21H2,1H3,(H,39,42)
PubChem CID10100723
ChEMBLCHEMBL94176
IUPHARN/A
BindingDB50039878
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
38642Type-1 angiotensin II receptorP34976AGTR1Oryctolagus cuniculus (Rabbit)359
38641Type-2 angiotensin II receptorP35351Agtr2Rattus norvegicus (Rat)363

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