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

NameCHEMBL60435
Molecular formulaC23H33N3O3
IUPAC name1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone
Molecular weight399.535
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP1.8
SynonymsBDBM50220433
Inchi KeyABEZUHIZVKNNOT-HXUWFJFHSA-N
Inchi IDInChI=1S/C23H33N3O3/c27-22(17-20-3-1-10-24-20)26-14-12-25(13-15-26)11-2-16-29-21-8-6-19(7-9-21)23(28)18-4-5-18/h6-9,18,20,24H,1-5,10-17H2/t20-/m1/s1
PubChem CID44304332
ChEMBLCHEMBL60435
IUPHARN/A
BindingDB50220433
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
785Histamine H1 receptorP35367HRH1Homo sapiens (Human)487
786Histamine H2 receptorP25021HRH2Homo sapiens (Human)359
787Histamine H3 receptorQ9QYN8Hrh3Rattus norvegicus (Rat)445

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