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

NameCHEMBL3714897
Molecular formulaC27H25N5O4
IUPAC name2-(oxolan-2-ylmethoxy)-9-[(6-pyrimidin-5-ylpyridin-2-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
Molecular weight483.528
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP2.3
Synonyms9-(6-pyrimidin-5-yl-pyridin-2-ylmethoxy)-2-(tetrahydro-furan-2-ylmethoxy)-6,7-dihydro-pyrimido[6,1-a]isoquinolin-4-one
DCSIDQKAMACXGI-UHFFFAOYSA-N
SCHEMBL15823197
Inchi KeyDCSIDQKAMACXGI-UHFFFAOYSA-N
Inchi IDInChI=1S/C27H25N5O4/c33-27-31-26(36-16-22-4-2-10-34-22)12-25-23-7-6-21(11-18(23)8-9-32(25)27)35-15-20-3-1-5-24(30-20)19-13-28-17-29-14-19/h1,3,5-7,11-14,17,22H,2,4,8-10,15-16H2
PubChem CID76684668
ChEMBLCHEMBL3714897
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
523184G-protein coupled receptor 84Q9NQS5GPR84Homo sapiens (Human)396

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