Home Research COVID-19 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 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 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

NameCHEMBL48100
Molecular formulaC20H23N5O3S
IUPAC name1,1-dioxo-2-[[(1R,2S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopropyl]methyl]-1,2-benzothiazol-3-one
Molecular weight413.496
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP1.5
Synonyms1,1-Dioxo-2-[(1R,2S)-2-(4-pyrimidin-2-yl-piperazin-1-ylmethyl)-cyclopropylmethyl]-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one
BDBM50280296
Inchi KeyKNTNKMFODKUWSB-CVEARBPZSA-N
Inchi IDInChI=1S/C20H23N5O3S/c26-19-17-4-1-2-5-18(17)29(27,28)25(19)14-16-12-15(16)13-23-8-10-24(11-9-23)20-21-6-3-7-22-20/h1-7,15-16H,8-14H2/t15-,16+/m1/s1
PubChem CID44291876
ChEMBLCHEMBL48100
IUPHARN/A
BindingDB50280296
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
1736815-hydroxytryptamine receptor 1AQ64264Htr1aMus musculus (Mouse)421

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