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

NameSCHEMBL4379186
Molecular formulaC17H21Cl3N2O2
IUPAC name1-(4-chlorophenyl)-4-[4-(2-chloroprop-2-enyl)piperazin-1-yl]butane-1,4-dione;hydrochloride
Molecular weight391.717
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogPNone
SynonymsCHEMBL2447984
Inchi KeyAIHKKTSTCWHIBE-UHFFFAOYSA-N
Inchi IDInChI=1S/C17H20Cl2N2O2.ClH/c1-13(18)12-20-8-10-21(11-9-20)17(23)7-6-16(22)14-2-4-15(19)5-3-14;/h2-5H,1,6-12H2;1H
PubChem CID18456199
ChEMBLCHEMBL2447984
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessPartition coefficient log P of this ligand is not available.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
6212Histamine H3 receptorQ9Y5N1HRH3Homo sapiens (Human)445

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