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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

NameSCHEMBL16944858
Molecular formulaC20H29N5O3
IUPAC name3-methoxy-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
Molecular weight387.484
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP2.0
SynonymsBDBM156536
US9682966, 320
Inchi KeyAJRVDRRSYXGILM-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H29N5O3/c1-13-10-16(20-22-14(2)24-28-20)19(21-11-13)25-7-4-17(18(12-25)26-3)23-15-5-8-27-9-6-15/h10-11,15,17-18,23H,4-9,12H2,1-3H3
PubChem CID118263888
ChEMBLN/A
IUPHARN/A
BindingDB156536
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
557489Kappa-type opioid receptorP41145OPRK1Homo sapiens (Human)380

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