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

NameCHEMBL1945848
Molecular formulaC25H28N4O2
IUPAC name5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-6-methyl-2-pyridin-2-ylpyridazin-3-one
Molecular weight416.525
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP3.7
SynonymsBDBM50363317
SCHEMBL1375779
Inchi KeyAUHYFUJMJOAHEZ-UHFFFAOYSA-N
Inchi IDInChI=1S/C25H28N4O2/c1-18-23(17-25(30)29(27-18)24-7-2-3-14-26-24)19-8-10-21(11-9-19)31-22-12-15-28(16-13-22)20-5-4-6-20/h2-3,7-11,14,17,20,22H,4-6,12-13,15-16H2,1H3
PubChem CID24996645
ChEMBLCHEMBL1945848
IUPHARN/A
BindingDB50363317
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 6
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
14650Histamine H1 receptorP35367HRH1Homo sapiens (Human)487
14651Histamine H2 receptorP25021HRH2Homo sapiens (Human)359
14646Histamine H3 receptorQ9QYN8Hrh3Rattus norvegicus (Rat)445
14648Histamine H3 receptorQ9Y5N1HRH3Homo sapiens (Human)445
14647Histamine H4 receptorQ9H3N8HRH4Homo sapiens (Human)390
14649Muscarinic acetylcholine receptor M2P08172CHRM2Homo sapiens (Human)466

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