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PDB code 3B7U

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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 A4 hydrolase

  (610/610 = 100%)
(Homo sapiens (human))
BDBM50105264
PNG
(2-(2-Benzyl-3-hydroxycarbamoyl-propionylamino)-pro...)
Show SMILES C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C([O-])=O
Show InChI InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/p-1/t9-,11+/m0/s1
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Article
10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against LTA 4 hydrolase in aminopeptidase assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase

  (610/610 = 100%)
(Homo sapiens (human))
BDBM50105264
PNG
(2-(2-Benzyl-3-hydroxycarbamoyl-propionylamino)-pro...)
Show SMILES C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C([O-])=O
Show InChI InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/p-1/t9-,11+/m0/s1
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18n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against LTA 4 hydrolase in epoxide hydrolase assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase

  (610/610 = 100%)
(Homo sapiens (human))
BDBM50105264
PNG
(2-(2-Benzyl-3-hydroxycarbamoyl-propionylamino)-pro...)
Show SMILES C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C([O-])=O
Show InChI InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/p-1/t9-,11+/m0/s1
PDB
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against recombinant human Leukotriene A4 hydrolase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase

  (610/610 = 100%)
(Homo sapiens (human))
BDBM50105264
PNG
(2-(2-Benzyl-3-hydroxycarbamoyl-propionylamino)-pro...)
Show SMILES C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C([O-])=O
Show InChI InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/p-1/t9-,11+/m0/s1
PDB
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PubMed
n/an/a 5n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against Leukotriene A4 hydrolase


J Med Chem 43: 721-35 (2000)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase

  (610/610 = 100%)
(Homo sapiens (human))
BDBM50105264
PNG
(2-(2-Benzyl-3-hydroxycarbamoyl-propionylamino)-pro...)
Show SMILES C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C([O-])=O
Show InChI InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/p-1/t9-,11+/m0/s1
PDB
MMDB

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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity was determined for LTB4 production in human whole blood.


J Med Chem 43: 721-35 (2000)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output