Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL3764080
Molecular formulaC20H24N4O3
IUPAC nameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
Molecular weight368.437
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP1.3
SynonymsBDBM50145587
Inchi KeyAFEFYNVGNSQAFG-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H24N4O3/c25-20(17-3-5-21-6-4-17)22-7-8-23-9-11-24(12-10-23)14-16-1-2-18-19(13-16)27-15-26-18/h1-6,13H,7-12,14-15H2,(H,22,25)
PubChem CID127041966
ChEMBLCHEMBL3764080
IUPHARN/A
BindingDB50145587
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
5215615-hydroxytryptamine receptor 1AP19327Htr1aRattus norvegicus (Rat)422
5215605-hydroxytryptamine receptor 2AP14842Htr2aRattus norvegicus (Rat)471
5215595-hydroxytryptamine receptor 2CP08909Htr2cRattus norvegicus (Rat)460

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