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

NameCHEMBL549895
Molecular formulaC23H25ClF3N3O2
IUPAC nameN-[3-chloro-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
Molecular weight467.917
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP5.1
SynonymsBDBM50414450
Inchi KeyBHHRBLRONYLABD-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H25ClF3N3O2/c1-22(2,3)21(32)28-17-7-8-19(18(24)14-17)29-9-11-30(12-10-29)20(31)15-5-4-6-16(13-15)23(25,26)27/h4-8,13-14H,9-12H2,1-3H3,(H,28,32)
PubChem CID45271522
ChEMBLCHEMBL549895
IUPHARN/A
BindingDB50414450
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
23764Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381

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