BindingDB PrimarySearch

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: 21 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 50029559
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Arachidonate 5-lipoxygenase (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of Human 5-lipoxygenase				J Med Chem 38: 4538-47 (1995) BindingDB Entry DOI: 10.7270/Q2C53JW5
					More data for this Ligand-Target Pair
5-Lipoxygenase/5-lipoxygenase activating protein (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Human whole blood was stimulated with calcium ionophore (A23187) and LTB 4 measured by enzyme immunoassay				Bioorg Med Chem Lett 6: 1547-1552 (1996) Article DOI: 10.1016/S0960-894X(96)00271-5 BindingDB Entry DOI: 10.7270/Q2DF6R6W
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Arachidonate 5-lipoxygenase (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description In vitro potency against human 5-Lipoxygenase				J Med Chem 37: 512-8 (1994) BindingDB Entry DOI: 10.7270/Q2J965FV
					More data for this Ligand-Target Pair
5-lipoxygenase/FLAP (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Center for Therapeutic Research Curated by ChEMBL					Assay Description Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]-L-691,831 as radioligand.				Bioorg Med Chem Lett 9: 2391-6 (1999) BindingDB Entry DOI: 10.7270/Q26T0KTJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-lipoxygenase/FLAP (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Binding affinity to FLAP (unknown origin)				Bioorg Med Chem Lett 25: 2607-12 (2015) Article DOI: 10.1016/j.bmcl.2015.04.090 BindingDB Entry DOI: 10.7270/Q2183878
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
5-lipoxygenase/FLAP (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested for the inhibition of binding of [125I]- L- 691,831 binding to 5-lipoxygenase activating protein				Bioorg Med Chem Lett 2: 1395-1398 (1992) Article DOI: 10.1016/S0960-894X(00)80520-X BindingDB Entry DOI: 10.7270/Q2028RGQ
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
5-lipoxygenase/FLAP (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its binding activity towards 5-lipoxygenase activating protein (FLAP)				Bioorg Med Chem Lett 2: 1699-1702 (1992) Article DOI: 10.1016/S0960-894X(00)80459-X BindingDB Entry DOI: 10.7270/Q29C6XB4
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Arachidonate 5-lipoxygenase (Rattus norvegicus)	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article	n/a	n/a	>2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for its inhibitory activity against 5-lipoxygenase in rat.				Bioorg Med Chem Lett 2: 1699-1702 (1992) Article DOI: 10.1016/S0960-894X(00)80459-X BindingDB Entry DOI: 10.7270/Q29C6XB4
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
5-Lipoxygenase/5-lipoxygenase activating protein (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of calcium ionophore (A23187) stimulated LTB4 formation in human neutrophils				Bioorg Med Chem Lett 6: 1547-1552 (1996) Article DOI: 10.1016/S0960-894X(96)00271-5 BindingDB Entry DOI: 10.7270/Q2DF6R6W
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
5-lipoxygenase/FLAP (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Amira Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 52: 5803-15 (2009) Article DOI: 10.1021/jm900945d BindingDB Entry DOI: 10.7270/Q2G44QB1
Amira Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Amira Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2C9				J Med Chem 52: 5803-15 (2009) Article DOI: 10.1021/jm900945d BindingDB Entry DOI: 10.7270/Q2G44QB1
Amira Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
Amira Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP3A4				J Med Chem 52: 5803-15 (2009) Article DOI: 10.1021/jm900945d BindingDB Entry DOI: 10.7270/Q2G44QB1
Amira Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Amira Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2D6				J Med Chem 52: 5803-15 (2009) Article DOI: 10.1021/jm900945d BindingDB Entry DOI: 10.7270/Q2G44QB1
Amira Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amira Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP3A4				Bioorg Med Chem Lett 20: 213-7 (2010) Article DOI: 10.1016/j.bmcl.2009.10.131 BindingDB Entry DOI: 10.7270/Q2MW2H78
Amira Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Amira Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2C9				Bioorg Med Chem Lett 20: 213-7 (2010) Article DOI: 10.1016/j.bmcl.2009.10.131 BindingDB Entry DOI: 10.7270/Q2MW2H78
Amira Pharmaceuticals Curated by ChEMBL					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase				J Med Chem 39: 3951-70 (1996) Article DOI: 10.1021/jm960301c BindingDB Entry DOI: 10.7270/Q2639QCJ
					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of oxidation of arachidonic acid by human 5-Lipoxygenase using spectrophotometric assay				J Med Chem 40: 2866-75 (1997) Article DOI: 10.1021/jm970046b BindingDB Entry DOI: 10.7270/Q2QN67G4
					More data for this Ligand-Target Pair
5-lipoxygenase/FLAP (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Displacement of [125I]L-691831 from FLAP				Bioorg Med Chem Lett 18: 2023-7 (2008) Article DOI: 10.1016/j.bmcl.2008.01.105 BindingDB Entry DOI: 10.7270/Q2CV4JKD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Arachidonate 5-lipoxygenase (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Guru Nanak Dev University Curated by ChEMBL					Assay Description Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate after 5 mins by EIA				Bioorg Med Chem 22: 1642-8 (2014) Article DOI: 10.1016/j.bmc.2014.01.027 BindingDB Entry DOI: 10.7270/Q2KH0PT3
Guru Nanak Dev University Curated by ChEMBL					More data for this Ligand-Target Pair
Arachidonate 5-lipoxygenase (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Guru Nanak Dev University Curated by ChEMBL					Assay Description Inhibition of 5LOX (unknown origin) using arachidonic acid as substrate after 5 mins by spectrophotometric analysis				Bioorg Med Chem Lett 23: 1433-7 (2013) Article DOI: 10.1016/j.bmcl.2012.12.068 BindingDB Entry DOI: 10.7270/Q21G0NMP
Guru Nanak Dev University Curated by ChEMBL					More data for this Ligand-Target Pair
5-lipoxygenase/FLAP (Homo sapiens (Human))	BDBM50029559 (2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase activating protein using human leukocyte membrane preparations				J Med Chem 38: 4538-47 (1995) BindingDB Entry DOI: 10.7270/Q2C53JW5
					More data for this Ligand-Target Pair				3D Structure (crystal)