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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Polyunsaturated fatty acid 5-lipoxygenase' and Ligand = 'BDBM50163748'   
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))
BDBM50163748
PNG
((E)-3,5-Bis[beta-(4-Hydroxy-3-methoxyphenyl)-ethen...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
Show InChI InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+
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Article
PubMed
n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition me...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50163748
PNG
((E)-3,5-Bis[beta-(4-Hydroxy-3-methoxyphenyl)-ethen...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
Show InChI InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+
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Article
PubMed
n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated 5,12-DiHETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate additi...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50163748
PNG
((E)-3,5-Bis[beta-(4-Hydroxy-3-methoxyphenyl)-ethen...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
Show InChI InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+
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Article
PubMed
n/an/a 13n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO-mediated LTB4 formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition meas...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50163748
PNG
((E)-3,5-Bis[beta-(4-Hydroxy-3-methoxyphenyl)-ethen...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
Show InChI InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+
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Article
PubMed
n/an/a 70n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured a...


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50163748
PNG
((E)-3,5-Bis[beta-(4-Hydroxy-3-methoxyphenyl)-ethen...)
Show SMILES COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
Show InChI InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+
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Article
PubMed
n/an/a 700n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate preincubated for 15 mins measured after 10 mins by HPLC analysis


J Med Chem 57: 5638-48 (2014)


Article DOI: 10.1021/jm500308c
BindingDB Entry DOI: 10.7270/Q2HT2QWN
More data for this
Ligand-Target Pair