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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 = 'BDBM50297887'   
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))
BDBM50297887
PNG
(2-(4-(3-(4-chloro-3-(trifluoromethyl)phenoxy)propo...)
Show SMILES CCCCC(Sc1ccc(OCCCOc2ccc(Cl)c(c2)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C22H24ClF3O4S/c1-2-3-5-20(21(27)28)31-17-9-6-15(7-10-17)29-12-4-13-30-16-8-11-19(23)18(14-16)22(24,25)26/h6-11,14,20H,2-5,12-13H2,1H3,(H,27,28)
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presenc...


Bioorg Med Chem 19: 3394-401 (2011)


Article DOI: 10.1016/j.bmc.2011.04.034
BindingDB Entry DOI: 10.7270/Q2DV1K62
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50297887
PNG
(2-(4-(3-(4-chloro-3-(trifluoromethyl)phenoxy)propo...)
Show SMILES CCCCC(Sc1ccc(OCCCOc2ccc(Cl)c(c2)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C22H24ClF3O4S/c1-2-3-5-20(21(27)28)31-17-9-6-15(7-10-17)29-12-4-13-30-16-8-11-19(23)18(14-16)22(24,25)26/h6-11,14,20H,2-5,12-13H2,1H3,(H,27,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using using arachidonic acid a...


Bioorg Med Chem 19: 3394-401 (2011)


Article DOI: 10.1016/j.bmc.2011.04.034
BindingDB Entry DOI: 10.7270/Q2DV1K62
More data for this
Ligand-Target Pair