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

NameCHEMBL3597637
Molecular formulaC25H29ClN4O2
IUPAC nameN-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide
Molecular weight452.983
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP4.4
SynonymsBDBM50104922
Inchi KeyAENWLGXTORARIE-UHFFFAOYSA-N
Inchi IDInChI=1S/C25H29ClN4O2/c1-32-24-21(26)8-6-10-23(24)30-15-13-29(14-16-30)12-5-4-11-27-25(31)20-17-19-7-2-3-9-22(19)28-18-20/h2-3,6-10,17-18H,4-5,11-16H2,1H3,(H,27,31)
PubChem CID122183765
ChEMBLCHEMBL3597637
IUPHARN/A
BindingDB50104922
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
4633315-hydroxytryptamine receptor 1AP08908HTR1AHomo sapiens (Human)422
4633325-hydroxytryptamine receptor 2AP28223HTR2AHomo sapiens (Human)471
4633335-hydroxytryptamine receptor 2CP28335HTR2CHomo sapiens (Human)458
463329D(2) dopamine receptorP14416DRD2Homo sapiens (Human)443
463330D(3) dopamine receptorP35462DRD3Homo sapiens (Human)400

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