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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

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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

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Ligand

NameCHEMBL3715646
Molecular formulaC22H18N4O5
IUPAC name2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetonitrile
Molecular weight418.409
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP2.0
SynonymsSCHEMBL15822670
Inchi KeyASPMLZKSYAVVLI-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H18N4O5/c23-6-9-28-15-3-4-17-14(10-15)5-8-26-18(17)11-20(25-22(26)27)29-12-16-13-30-21-19(31-16)2-1-7-24-21/h1-4,7,10-11,16H,5,8-9,12-13H2
PubChem CID76685019
ChEMBLCHEMBL3715646
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
521849G-protein coupled receptor 84Q9NQS5GPR84Homo sapiens (Human)396

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