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Ligand

NameCHEMBL3947926
Molecular formulaC31H38N6O2S
IUPAC name2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
Molecular weight558.745
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP1.6
SynonymsBDBM221822
SCHEMBL13510505
US9314468, Table 7, Compound 109
Inchi KeyBOAIQEIFVSEBKI-NDEPHWFRSA-N
Inchi IDInChI=1S/C31H38N6O2S/c32-13-3-4-16-36(28-11-5-7-23-8-6-14-34-30(23)28)21-26-31-25(12-15-33-26)24-9-1-2-10-27(24)37(31)22-29(38)35-17-19-40(39)20-18-35/h1-2,6,8-10,12,14-15,28H,3-5,7,11,13,16-22,32H2/t28-/m0/s1
PubChem CID59176434
ChEMBLCHEMBL3947926
IUPHARN/A
BindingDB221822
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
536718C-X-C chemokine receptor type 4P61073CXCR4Homo sapiens (Human)352

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