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

NameCHEMBL363746
Molecular formulaC24H26F3N3O2
IUPAC name5-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-[3-(trifluoromethyl)phenyl]-1,2-oxazole
Molecular weight445.486
Hydrogen bond acceptor8
Hydrogen bond donor0
XlogP4.8
Synonyms1-Methyl-4-(3-{4-[3-(3-trifluoromethyl-phenyl)-isoxazol-5-yl]-phenoxy}-propyl)-piperazine
BDBM50150556
Inchi KeyJAYXOYIRNYUIMZ-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H26F3N3O2/c1-29-11-13-30(14-12-29)10-3-15-31-21-8-6-18(7-9-21)23-17-22(28-32-23)19-4-2-5-20(16-19)24(25,26)27/h2,4-9,16-17H,3,10-15H2,1H3
PubChem CID44393748
ChEMBLCHEMBL363746
IUPHARN/A
BindingDB50150556
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
146450C-X-C chemokine receptor type 1P25024CXCR1Homo sapiens (Human)350

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