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 DMFold 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

NameCHEMBL3113758
Molecular formulaC21H23F3N2O4
IUPAC name6-(2,6-dimethoxyphenyl)-4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
Molecular weight424.42
Hydrogen bond acceptor8
Hydrogen bond donor0
XlogP3.7
SynonymsBDBM50447798
SCHEMBL4539580
6-(2,6-dimethoxyphenyl)-4-methyl-1-(4-(trifluoromethoxy)benzyl)piperazin-2-one
ALGWFSZKLHWWKG-UHFFFAOYSA-N
Inchi KeyALGWFSZKLHWWKG-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H23F3N2O4/c1-25-12-16(20-17(28-2)5-4-6-18(20)29-3)26(19(27)13-25)11-14-7-9-15(10-8-14)30-21(22,23)24/h4-10,16H,11-13H2,1-3H3
PubChem CID69084057
ChEMBLCHEMBL3113758
IUPHARN/A
BindingDB50447798
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
8260Orexin receptor type 1O43613HCRTR1Homo sapiens (Human)425
8261Orexin receptor type 2O43614HCRTR2Homo sapiens (Human)444

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