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

NameCHEMBL3691824
Molecular formulaC21H18F3N5O2
IUPAC name[2-(1,2,4-triazol-4-yl)phenyl]-[6-[5-(trifluoromethyl)pyridin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
Molecular weight429.403
Hydrogen bond acceptor8
Hydrogen bond donor0
XlogP3.0
SynonymsUS8969352, 21
BDBM143760
SCHEMBL16045602
Inchi KeyCTAUDMRXJCJSKS-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H18F3N5O2/c22-21(23,24)14-5-6-19(25-9-14)31-18-8-13-7-17(18)29(10-13)20(30)15-3-1-2-4-16(15)28-11-26-27-12-28/h1-6,9,11-13,17-18H,7-8,10H2
PubChem CID86271970
ChEMBLCHEMBL3691824
IUPHARN/A
BindingDB143760
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
469059Orexin receptor type 1P56718Hcrtr1Rattus norvegicus (Rat)416
469060Orexin receptor type 2O43614HCRTR2Homo sapiens (Human)444

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