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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

NameCHEMBL58248
Molecular formulaC33H39N5O2
IUPAC name4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile
Molecular weight537.708
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP4.4
Synonyms4-[(N-[1-[1-(2,4-dimethyl-1-oxido-pyridin-1-ium-3-carbonyl)-4-methyl-4-piperidyl]-4-piperidyl]anilino)methyl]benzonitrile
AC1MHP8O
4-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile
BDBM50143737
4-({[1''-(2,4-Dimethyl-1-oxy-pyridine-3-carbonyl)-4''-methyl-[1,4'']bipiperidinyl-4-yl]-phenyl-amino}-methyl)-benzonitrile
[ Show all ]
Inchi KeyAOWLRXYVDVTOJD-UHFFFAOYSA-N
Inchi IDInChI=1S/C33H39N5O2/c1-25-13-20-38(40)26(2)31(25)32(39)35-21-16-33(3,17-22-35)36-18-14-30(15-19-36)37(29-7-5-4-6-8-29)24-28-11-9-27(23-34)10-12-28/h4-13,20,30H,14-19,21-22,24H2,1-3H3
PubChem CID3008905
ChEMBLCHEMBL58248
IUPHARN/A
BindingDB50143737
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
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GLASS IDNameUniProtGeneSpeciesLength
10640C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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