Home Research COVID-19 Services Publications People Teaching Job Opening 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 EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN 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 FASPR

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

NameCHEMBL2112696
Molecular formulaC24H24FN3OS
IUPAC name1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-quinolin-2-ylpiperazin-1-yl)propan-1-ol
Molecular weight421.534
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP4.8
SynonymsN/A
Inchi KeySKZALCXJWOZPOG-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H24FN3OS/c25-18-6-7-23-19(15-18)20(16-30-23)22(29)9-10-27-11-13-28(14-12-27)24-8-5-17-3-1-2-4-21(17)26-24/h1-8,15-16,22,29H,9-14H2
PubChem CID71449095
ChEMBLCHEMBL2112696
IUPHARN/A
BindingDBN/A
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
3169505-hydroxytryptamine receptor 1AP19327Htr1aRattus norvegicus (Rat)422
3169515-hydroxytryptamine receptor 1AQ64264Htr1aMus musculus (Mouse)421

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