BDBM50029559 2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2-methyl-propionic acid::3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid::3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid::3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID::3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid::CHEMBL16596::L-686708::MK-591

SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12

InChI Key InChIKey=NZOONKHCNQFYCI-UHFFFAOYSA-N

Data  22 IC50

PDB links: 1 PDB ID matches this monomer.

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 50029559   

TargetCytochrome P450 3A4(Human)
Amira Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 5.80nMAssay Description:Inhibition of CYP3A4More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/27/2010
Entry Details Article
PubMed
TargetArachidonate 5-lipoxygenase-activating protein(Human)
Gazi University

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 2nMAssay Description:Displacement of [125I]-L-691831 from FLAP in human Leucocyte membrane incubated for 20 mins by radioactivity based gamma-scintillation counter assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
4/21/2024
Entry Details
PubMedPDB3D3D Structure (crystal)
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 200nMAssay Description:Human whole blood was stimulated with calcium ionophore (A23187) and LTB 4 measured by enzyme immunoassayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/20/2010
Entry Details Article
PDB3D3D Structure (crystal)
TargetPolyunsaturated fatty acid 5-lipoxygenase(Human)
Guru Nanak Dev University

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 5.00E+3nMAssay Description:Inhibition of 5LOX (unknown origin) using arachidonic acid as substrate after 5 mins by spectrophotometric analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
9/24/2013
Entry Details Article
PubMed
TargetPolyunsaturated fatty acid 5-lipoxygenase(Human)
Guru Nanak Dev University

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 1.60nMAssay Description:Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIAMore data for this Ligand-Target Pair
In Depth
Date in BDB:
7/25/2014
Entry Details Article
PubMed
TargetArachidonate 5-lipoxygenase-activating protein(Human)
Gazi University

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 1.60nMAssay Description:Displacement of [125I]L-691831 from FLAPMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/14/2012
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetPolyunsaturated fatty acid 5-lipoxygenase(Human)
Guru Nanak Dev University

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 5.00E+3nMAssay Description:Inhibition of oxidation of arachidonic acid by human 5-Lipoxygenase using spectrophotometric assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/4/2012
Entry Details Article
PubMed
TargetPolyunsaturated fatty acid 5-lipoxygenase(Human)
Guru Nanak Dev University

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 5.00E+3nMAssay Description:Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/2/2012
Entry Details Article
PubMed
TargetCytochrome P450 2C9(Human)
Amira Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 500nMAssay Description:Inhibition of CYP2C9More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/31/2010
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Amira Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 5.20E+3nMAssay Description:Inhibition of CYP3A4More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/31/2010
Entry Details Article
PubMed
TargetCytochrome P450 2D6(Human)
Amira Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 11nMAssay Description:Inhibition of CYP2D6More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/27/2010
Entry Details Article
PubMed
TargetPolyunsaturated fatty acid 5-lipoxygenase(Human)
Guru Nanak Dev University

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of Human 5-lipoxygenaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetCytochrome P450 2C9(Human)
Amira Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 0.5nMAssay Description:Inhibition of CYP2C9More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/27/2010
Entry Details Article
PubMed
TargetArachidonate 5-lipoxygenase-activating protein(Human)
Gazi University

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 2nMAssay Description:Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear ce...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/27/2010
Entry Details Article
PubMedPDB3D3D Structure (crystal)
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 8.00E+3nMAssay Description:Inhibition of calcium ionophore (A23187) stimulated LTB4 formation in human neutrophilsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/20/2010
Entry Details Article
PDB3D3D Structure (crystal)
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 2.00E+3nMAssay Description:Compound was tested for its inhibitory activity against 5-lipoxygenase in rat.More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/17/2010
Entry Details Article

TargetArachidonate 5-lipoxygenase-activating protein(Human)
Gazi University

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 2.30nMAssay Description:Compound was tested for its binding activity towards 5-lipoxygenase activating protein (FLAP)More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/17/2010
Entry Details Article
PDB3D3D Structure (crystal)
TargetArachidonate 5-lipoxygenase-activating protein(Human)
Gazi University

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 2nMAssay Description:The compound was tested for the inhibition of binding of [125I]- L- 691,831 binding to 5-lipoxygenase activating protein (FLAP)More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/17/2010
Entry Details Article
PDB3D3D Structure (crystal)
TargetArachidonate 5-lipoxygenase-activating protein(Human)
Gazi University

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 36nMAssay Description:Binding affinity to FLAP (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
10/12/2016
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetArachidonate 5-lipoxygenase-activating protein(Human)
Gazi University

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 2nMAssay Description:Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetPolyunsaturated fatty acid 5-lipoxygenase(Human)
Guru Nanak Dev University

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 5.00E+3nMAssay Description:In vitro potency against human 5-LipoxygenaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMed
TargetArachidonate 5-lipoxygenase-activating protein(Human)
Gazi University

Curated by ChEMBL
LigandPNGBDBM50029559(L-686708 | MK-591 | 3-[3-tert-Butylsulfanyl-1-(4-c...)
Affinity DataIC50: 1.60nMAssay Description:Inhibition of 5-lipoxygenase activating protein using human leukocyte membrane preparationsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/10/2009
Entry Details Article
PubMedPDB3D3D Structure (crystal)