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

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX SSIPe 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 SVMSEQ NeBcon ResPRE WDL-RF ATPbind DockRMSD DeepMSA

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL336842
Molecular formulaC23H25FN2O3S
IUPAC name3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
Molecular weight428.522
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP3.9
SynonymsSCHEMBL6598110
BDBM50118335
3-(4-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)piperazin-1-yl)-1-(5-fluorobenzo[b]thiophen-3-yl)propan-1-ol
3-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-1-(5-fluoro-benzo[b]thiophen-3-yl)-propan-1-ol;
Inchi KeyHHHBXYJMJDRSJI-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H25FN2O3S/c24-16-4-5-22-17(14-16)18(15-30-22)20(27)6-7-25-8-10-26(11-9-25)19-2-1-3-21-23(19)29-13-12-28-21/h1-5,14-15,20,27H,6-13H2
PubChem CID10180988
ChEMBLCHEMBL336842
IUPHARN/A
BindingDB50118335
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
1149245-hydroxytryptamine receptor 1AQ64264Htr1aMus musculus (Mouse)421
1149255-hydroxytryptamine receptor 1AP19327Htr1aRattus norvegicus (Rat)422
1149265-hydroxytryptamine receptor 1AP08908HTR1AHomo sapiens (Human)422

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