Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred ●TCRfinder

●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 ●DeepMSA2 ●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

NameCHEMBL1440907
Molecular formulaC21H24N6O
IUPAC name1-[4-[4-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-yl)piperazin-1-yl]phenyl]ethanone
Molecular weight376.464
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP2.5
SynonymsMolPort-007-755-893
HMS1870O16
1-{4-[4-(6,7,8,9-tetrahydropyrido[1,2-e]purin-4-yl)piperazin-1-yl]phenyl}ethanone
NCGC00124731-01
MCULE-6211259944
[ Show all ]
Inchi KeyAAXCBEJOJWCJEE-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H24N6O/c1-15(28)16-5-7-17(8-6-16)25-10-12-26(13-11-25)20-19-21(23-14-22-20)27-9-3-2-4-18(27)24-19/h5-8,14H,2-4,9-13H2,1H3
PubChem CID16021741
ChEMBLCHEMBL1440907
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
463024Parathyroid hormone/parathyroid hormone-related peptide receptorQ03431PTH1RHomo sapiens (Human)593

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