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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = '5-Lipoxygenase' and Monomerid = 50331804   
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
Arachidonate 5-lipoxygenase


(Homo sapiens (human))
BDBM50331804
PNG
((R)-3-(4-fluorophenyl)-6-((4-(1,1,1-trifluoro-2-hy...)
Show SMILES CC[C@@](O)(c1cn(Cc2ccc3c(c(sc3c2)C(N)=O)-c2ccc(F)cc2)nn1)C(F)(F)F
Show InChI InChI=1S/C22H18F4N4O2S/c1-2-21(32,22(24,25)26)17-11-30(29-28-17)10-12-3-8-15-16(9-12)33-19(20(27)31)18(15)13-4-6-14(23)7-5-13/h3-9,11,32H,2,10H2,1H3,(H2,27,31)/t21-/m1/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 154n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production


Bioorg Med Chem Lett 20: 7440-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.024
BindingDB Entry DOI: 10.7270/Q2XG9RC8
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (human))
BDBM50331804
PNG
((R)-3-(4-fluorophenyl)-6-((4-(1,1,1-trifluoro-2-hy...)
Show SMILES CC[C@@](O)(c1cn(Cc2ccc3c(c(sc3c2)C(N)=O)-c2ccc(F)cc2)nn1)C(F)(F)F
Show InChI InChI=1S/C22H18F4N4O2S/c1-2-21(32,22(24,25)26)17-11-30(29-28-17)10-12-3-8-15-16(9-12)33-19(20(27)31)18(15)13-4-6-14(23)7-5-13/h3-9,11,32H,2,10H2,1H3,(H2,27,31)/t21-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 1.16E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-lipoxygenase assessed as arachidonic acid oxidation


Bioorg Med Chem Lett 20: 7440-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.024
BindingDB Entry DOI: 10.7270/Q2XG9RC8
More data for this
Ligand-Target Pair