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

NameCHEMBL134025
Molecular formulaC16H22N4O
IUPAC name2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
Molecular weight286.379
Hydrogen bond acceptor4
Hydrogen bond donor0
XlogP1.3
Synonyms2-[4-(2,2-Dimethylpropionyl)-1-piperazinyl]-2-(3-pyridinyl)acetonitrile
[4-(2,2-Dimethyl-propionyl)-piperazin-1-yl]-pyridin-3-yl-acetonitrile
BDBM50003500
SCHEMBL9852903
Inchi KeyAIFRPOVILWOZEW-UHFFFAOYSA-N
Inchi IDInChI=1S/C16H22N4O/c1-16(2,3)15(21)20-9-7-19(8-10-20)14(11-17)13-5-4-6-18-12-13/h4-6,12,14H,7-10H2,1-3H3
PubChem CID10085405
ChEMBLCHEMBL134025
IUPHARN/A
BindingDB50003500
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
6168Platelet-activating factor receptorP46002PtafrRattus norvegicus (Rat)341
6169Platelet-activating factor receptorP21556PTAFRCavia porcellus (Guinea pig)342

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