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

NameCHEMBL43297
Molecular formulaC26H29FN4O2
IUPAC name4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-N-pyridin-2-ylbenzamide
Molecular weight448.542
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP4.3
SynonymsBDBM50076429
N-(2-Pyridyl)-N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-3-methyl-4-fluorobenzamide
4-Fluoro-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-methyl-N-pyridin-2-yl-benzamide
Inchi KeyMWCWNEWLVWIYOH-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H29FN4O2/c1-20-19-21(10-11-22(20)27)26(32)31(25-9-5-6-12-28-25)18-15-29-13-16-30(17-14-29)23-7-3-4-8-24(23)33-2/h3-12,19H,13-18H2,1-2H3
PubChem CID10623356
ChEMBLCHEMBL43297
IUPHARN/A
BindingDB50076429
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
2157285-hydroxytryptamine receptor 1AP08908HTR1AHomo sapiens (Human)422
2157295-hydroxytryptamine receptor 1DQ61224Htr1dMus musculus (Mouse)374
215730Alpha-1A adrenergic receptorP35348ADRA1AHomo sapiens (Human)466

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