Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER I-TASSER-MTD C-I-TASSER CR-I-TASSER QUARK C-QUARK LOMETS MUSTER CEthreader SEGMER DeepFold DeepFoldRNA FoldDesign COFACTOR COACH MetaGO TripletGO IonCom FG-MD ModRefiner REMO DEMO DEMO-EM SPRING COTH Threpp PEPPI BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign BindProf BindProfX SSIPe GPCR-I-TASSER MAGELLAN ResQ STRUM DAMpred

TM-score TM-align US-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 TripletRes DeepPotential WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner GPU-I-TASSER

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

You can:

Ligand

NameCHEMBL210874
Molecular formulaC24H31FN4O3S
IUPAC nameN-[3-[4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]piperazin-1-yl]phenyl]acetamide
Molecular weight474.595
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP2.7
SynonymsSCHEMBL1382129
BDBM50187376
N-(3-(4-((1-(4-fluorophenylsulfonyl)piperidin-4-yl)methyl)piperazin-1-yl)phenyl)acetamide
Inchi KeyMMOSXZZEPZECBR-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H31FN4O3S/c1-19(30)26-22-3-2-4-23(17-22)28-15-13-27(14-16-28)18-20-9-11-29(12-10-20)33(31,32)24-7-5-21(25)6-8-24/h2-8,17,20H,9-16,18H2,1H3,(H,26,30)
PubChem CID10005122
ChEMBLCHEMBL210874
IUPHARN/A
BindingDB50187376
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
2091795-hydroxytryptamine receptor 1AP08908HTR1AHomo sapiens (Human)422
209178Alpha-2A adrenergic receptorP22909Adra2aRattus norvegicus (Rat)450

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417