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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

NameCHEMBL564841
Molecular formulaC24H24ClN5O2S
IUPAC name2-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-3-yl]sulfanyl-N,N-dimethylacetamide
Molecular weight481.999
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP3.6
SynonymsBDBM50293886
SCHEMBL13145163
2-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-3-ylsulfanyl}-N,N-dimethyl-acetamide
Inchi KeyBKFZIYZKRHILKM-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H24ClN5O2S/c1-15-10-17(20-8-9-27-30(20)4)16-6-5-7-21(24(16)28-15)32-13-18-19(25)11-26-12-22(18)33-14-23(31)29(2)3/h5-12H,13-14H2,1-4H3
PubChem CID44190753
ChEMBLCHEMBL564841
IUPHARN/A
BindingDB50293886
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
25746B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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