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 DMFold 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

NameCHEMBL337148
Molecular formulaC21H25NO2S
IUPAC name2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfinylphenyl)ethanone
Molecular weight355.496
Hydrogen bond acceptor4
Hydrogen bond donor0
XlogP2.9
Synonyms2-(1-Benzyl-piperidin-4-yl)-1-(4-methanesulfinyl-phenyl)-ethanone;0.25hydrate
BDBM50002214
SCHEMBL7382593
4'-(Methylsulfinyl)-omega-(1-benzylpiperidin-4-yl)acetophenone
CHEMBL1184177
Inchi KeyFDANJYRCEXIYKH-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H25NO2S/c1-25(24)20-9-7-19(8-10-20)21(23)15-17-11-13-22(14-12-17)16-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3
PubChem CID10021122
ChEMBLN/A
IUPHARN/A
BindingDB50002214
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
459913D(2) dopamine receptorP61168Drd2Mus musculus (Mouse)444

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