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

NameCHEMBL3897804
Molecular formulaC23H24F3N3O3
IUPAC name[2-amino-7-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol
Molecular weight447.458
Hydrogen bond acceptor9
Hydrogen bond donor2
XlogP3.6
SynonymsBDBM221914
SCHEMBL16594109
US9315492, 11
Inchi KeyYCMGLCRZYQOKPX-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H24F3N3O3/c1-13(2)31-19-6-5-16(10-18(19)23(24,25)26)21-29-28-20(32-21)15-4-3-14-7-8-22(27,12-30)11-17(14)9-15/h3-6,9-10,13,30H,7-8,11-12,27H2,1-2H3
PubChem CID117974388
ChEMBLCHEMBL3897804
IUPHARN/A
BindingDB221914
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
546926Sphingosine 1-phosphate receptor 1P21453S1PR1Homo sapiens (Human)382
546927Sphingosine 1-phosphate receptor 1O08530S1pr1Mus musculus (Mouse)382

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