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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 459.5
BDBM50251623

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50251623
PNG
(4-((3-(methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)...)
Show SMILES CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCN(Cc2ccc(cc2)C(O)=O)C1
Show InChI InChI=1S/C27H29N3O4/c1-29(23-15-16-30(18-23)17-20-7-9-21(10-8-20)27(32)33)19-26(31)28-22-11-13-25(14-12-22)34-24-5-3-2-4-6-24/h2-14,23H,15-19H2,1H3,(H,28,31)(H,32,33)
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n/an/a 57n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of LTA4 hydrolase (unknown origin) by hydrolase assay


Bioorg Med Chem Lett 18: 3891-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.046
BindingDB Entry DOI: 10.7270/Q20P0ZTV
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50251623
PNG
(4-((3-(methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)...)
Show SMILES CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCN(Cc2ccc(cc2)C(O)=O)C1
Show InChI InChI=1S/C27H29N3O4/c1-29(23-15-16-30(18-23)17-20-7-9-21(10-8-20)27(32)33)19-26(31)28-22-11-13-25(14-12-22)34-24-5-3-2-4-6-24/h2-14,23H,15-19H2,1H3,(H,28,31)(H,32,33)
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PubMed
n/an/a 57n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of LTA4 hydrolase (unknown origin) by hydrolase assay


Bioorg Med Chem Lett 18: 3891-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.046
BindingDB Entry DOI: 10.7270/Q20P0ZTV
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50251623
PNG
(4-((3-(methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)...)
Show SMILES CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCN(Cc2ccc(cc2)C(O)=O)C1
Show InChI InChI=1S/C27H29N3O4/c1-29(23-15-16-30(18-23)17-20-7-9-21(10-8-20)27(32)33)19-26(31)28-22-11-13-25(14-12-22)34-24-5-3-2-4-6-24/h2-14,23H,15-19H2,1H3,(H,28,31)(H,32,33)
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n/an/a 220n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of LTA4 hydrolase (unknown origin) by whole blood assay


Bioorg Med Chem Lett 18: 3891-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.046
BindingDB Entry DOI: 10.7270/Q20P0ZTV
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50251623
PNG
(4-((3-(methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)...)
Show SMILES CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCN(Cc2ccc(cc2)C(O)=O)C1
Show InChI InChI=1S/C27H29N3O4/c1-29(23-15-16-30(18-23)17-20-7-9-21(10-8-20)27(32)33)19-26(31)28-22-11-13-25(14-12-22)34-24-5-3-2-4-6-24/h2-14,23H,15-19H2,1H3,(H,28,31)(H,32,33)
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PC sid
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Article
PubMed
n/an/a 220n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of LTA4 hydrolase (unknown origin) by whole blood assay


Bioorg Med Chem Lett 18: 3891-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.046
BindingDB Entry DOI: 10.7270/Q20P0ZTV
More data for this
Ligand-Target Pair