BDBM58922 MLS001304727::MONTELUKAST Na::SMR000469188::cid_23663996::sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloranylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidanylpropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]ethanoate::sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate::sodium;2-[1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetate::sodium;2-[1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetate
SMILES: CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC([O-])=O)CC1)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
InChI Key: InChIKey=UCHDWCPVSPXUMX-TZIWLTJVSA-M
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM58922 (MLS001304727 | MONTELUKAST Na | SMR000469188 | cid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 7.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Helsinki Curated by ChEMBL | Assay Description Inhibition of recombinant human CYP2C9 expressed in microsomes isolated from baculovirus infected insect cell after 10 mins | Drug Metab Dispos 39: 904-11 (2011) Article DOI: 10.1124/dmd.110.037689 BindingDB Entry DOI: 10.7270/Q2XW4MJ3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C8 (Homo sapiens (Human)) | BDBM58922 (MLS001304727 | MONTELUKAST Na | SMR000469188 | cid...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Helsinki Curated by ChEMBL | Assay Description Inhibition of recombinant human CYP2C8 expressed in microsomes isolated from baculovirus infected insect cell after 3 mins | Drug Metab Dispos 39: 904-11 (2011) Article DOI: 10.1124/dmd.110.037689 BindingDB Entry DOI: 10.7270/Q2XW4MJ3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
hypothetical protein SA1422 (Staphylococcus aureus subsp. aureus N315) | BDBM58922 (MLS001304727 | MONTELUKAST Na | SMR000469188 | cid...) | PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents Similars | PCBioAssay | n/a | n/a | 2.06E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Burnham Center for Chemical Genomics Curated by PubChem BioAssay | PubChem Bioassay (2012) BindingDB Entry DOI: 10.7270/Q2BV7F7H | ||||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cysteinyl leukotriene receptor (Homo sapiens (Human)) | BDBM58922 (MLS001304727 | MONTELUKAST Na | SMR000469188 | cid...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 2.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Materia Medica Curated by ChEMBL | Assay Description Antagonist activity against CysLT2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pr... | ACS Med Chem Lett 7: 335-9 (2016) BindingDB Entry DOI: 10.7270/Q27D2X19 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cysteinyl leukotriene receptor (Homo sapiens (Human)) | BDBM58922 (MLS001304727 | MONTELUKAST Na | SMR000469188 | cid...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 310 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Materia Medica Curated by ChEMBL | Assay Description Antagonist activity against CysLT1 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization pr... | ACS Med Chem Lett 7: 335-9 (2016) BindingDB Entry DOI: 10.7270/Q27D2X19 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
streptokinase A precursor (Streptococcus pyogenes M1 GAS) | BDBM58922 (MLS001304727 | MONTELUKAST Na | SMR000469188 | cid...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents Similars | PCBioAssay | n/a | n/a | n/a | n/a | 3.41E+3 | n/a | n/a | n/a | n/a |
Broad Institute Curated by PubChem BioAssay | Assay Description Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa... | PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2736PBV | |||||||||||
More data for this Ligand-Target Pair |