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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 412.5
BDBM50116553

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

Found 2 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))
BDBM50116553
PNG
(3-(Methyl-{3-[4-(4-thiazol-2-yl-phenoxy)-phenoxy]-...)
Show SMILES CN(CCCOc1ccc(Oc2ccc(cc2)-c2nccs2)cc1)CCC(O)=O
Show InChI InChI=1S/C22H24N2O4S/c1-24(14-11-21(25)26)13-2-15-27-18-7-9-20(10-8-18)28-19-5-3-17(4-6-19)22-23-12-16-29-22/h3-10,12,16H,2,11,13-15H2,1H3,(H,25,26)
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PC cid
PC sid
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Patents

PubMed
n/an/a 72n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human whole blood LTB-4 production (Leukotriene B-4).


J Med Chem 45: 3482-90 (2002)


BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50116553
PNG
(3-(Methyl-{3-[4-(4-thiazol-2-yl-phenoxy)-phenoxy]-...)
Show SMILES CN(CCCOc1ccc(Oc2ccc(cc2)-c2nccs2)cc1)CCC(O)=O
Show InChI InChI=1S/C22H24N2O4S/c1-24(14-11-21(25)26)13-2-15-27-18-7-9-20(10-8-18)28-19-5-3-17(4-6-19)22-23-12-16-29-22/h3-10,12,16H,2,11,13-15H2,1H3,(H,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 950n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukotriene A4 hydrolase (LTA-4).


J Med Chem 45: 3482-90 (2002)


BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair