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Ligand

NameCHEMBL432636
Molecular formulaC28H38N4O5S
IUPAC name(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(Z)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone
Molecular weight542.695
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP2.5
Synonyms(2,4-Dimethyl-1-oxy-pyridin-3-yl)-{4-[(4-methanesulfonyl-phenyl)-methoxyimino-methyl]-4''-methyl-[1,4'']bipiperidinyl-1''-yl}-methanone
BDBM50115535
Pyridine, 3-[[4-[(Z)-(methoxyimino)[4-(methylsulfonyl)phenyl]methyl]-4'-methyl[1,4'-bipiperidin]-1'-yl]carbonyl]-2,4-dimethyl-, 1-oxide
(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)-[4-[4-[(Z)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone
Inchi KeyVPBHREZHCLGHFW-PBBVDAKRSA-N
Inchi IDInChI=1S/C28H38N4O5S/c1-20-10-17-32(34)21(2)25(20)27(33)30-18-13-28(3,14-19-30)31-15-11-23(12-16-31)26(29-37-4)22-6-8-24(9-7-22)38(5,35)36/h6-10,17,23H,11-16,18-19H2,1-5H3/b29-26+
PubChem CID9579328
ChEMBLCHEMBL432636
IUPHARN/A
BindingDBN/A
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
360701C-C chemokine receptor type 5P51682Ccr5Mus musculus (Mouse)354

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