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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

NameCHEMBL49950
Molecular formulaC22H33N5O3
IUPAC name8-[3-hydroxy-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
Molecular weight415.538
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP1.8
Synonyms8-[3-Hydroxy-3-methyl-4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione
BDBM50142645
Inchi KeyABCBKLYRLDCXBW-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H33N5O3/c1-21(30,17-25-11-13-26(14-12-25)20-23-8-4-9-24-20)7-10-27-18(28)15-22(16-19(27)29)5-2-3-6-22/h4,8-9,30H,2-3,5-7,10-17H2,1H3
PubChem CID44292707
ChEMBLCHEMBL49950
IUPHARN/A
BindingDB50142645
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
7345-hydroxytryptamine receptor 1AP08908HTR1AHomo sapiens (Human)422

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