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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Polyunsaturated fatty acid 5-lipoxygenase' and Ligand = 'BDBM50394756'   
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
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50394756
PNG
(CHEMBL2165869)
Show SMILES Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)C1CC(=NO1)c1cccc(Br)c1 |c:22|
Show InChI InChI=1S/C22H20BrFN4O2/c1-13-21(14(2)28(26-13)12-15-6-8-18(24)9-7-15)25-22(29)20-11-19(27-30-20)16-4-3-5-17(23)10-16/h3-10,20H,11-12H2,1-2H3,(H,25,29)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.50E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL2-DE3 incubated 10 mins before substrate addition by fluorescence spectrophotom...


J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50394756
PNG
(CHEMBL2165869)
Show SMILES Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)C1CC(=NO1)c1cccc(Br)c1 |c:22|
Show InChI InChI=1S/C22H20BrFN4O2/c1-13-21(14(2)28(26-13)12-15-6-8-18(24)9-7-15)25-22(29)20-11-19(27-30-20)16-4-3-5-17(23)10-16/h3-10,20H,11-12H2,1-2H3,(H,25,29)
PDB
MMDB

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KEGG

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX in A23187-induced human whole blood assessed as reduction in LTB4 production pre-incubated for 20 mins before A23187 additi...


J Med Chem 55: 2597-605 (2012)


Article DOI: 10.1021/jm201497k
BindingDB Entry DOI: 10.7270/Q20P115J
More data for this
Ligand-Target Pair