Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL403740
Molecular formulaC23H30F4N4O2
IUPAC name1-[1-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
Molecular weight470.513
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP3.4
SynonymsBDBM50227871
1-(1-((8-acetyl-8-aza-bicyclo[3.2.1]octan-3-yl)methyl)piperidin-4-yl)-3-(3-fluoro-5-(trifluoromethyl)phenyl)urea
Inchi KeyUUIZLNSNFOSYKR-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H30F4N4O2/c1-14(32)31-20-2-3-21(31)9-15(8-20)13-30-6-4-18(5-7-30)28-22(33)29-19-11-16(23(25,26)27)10-17(24)12-19/h10-12,15,18,20-21H,2-9,13H2,1H3,(H2,28,29,33)
PubChem CID44446457
ChEMBLCHEMBL403740
IUPHARN/A
BindingDB50227871
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
345853C-X-C chemokine receptor type 3P49682CXCR3Homo sapiens (Human)368
345854C-X-C chemokine receptor type 3O88410Cxcr3Mus musculus (Mouse)367

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