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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Arachidonate 5-lipoxygenase' and Ligand = 'BDBM50331797'   
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))
BDBM50331797
PNG
(1-(3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-...)
Show SMILES CCC(O)(c1cn(Cc2ccc3c(c(sc3c2)C(C)=O)-c2ccccc2)nn1)C(F)(F)F
Show InChI InChI=1S/C23H20F3N3O2S/c1-3-22(31,23(24,25)26)19-13-29(28-27-19)12-15-9-10-17-18(11-15)32-21(14(2)30)20(17)16-7-5-4-6-8-16/h4-11,13,31H,3,12H2,1-2H3
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 11n/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
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50331797
PNG
(1-(3-phenyl-6-((4-(1,1,1-trifluoro-2-hydroxybutan-...)
Show SMILES CCC(O)(c1cn(Cc2ccc3c(c(sc3c2)C(C)=O)-c2ccccc2)nn1)C(F)(F)F
Show InChI InChI=1S/C23H20F3N3O2S/c1-3-22(31,23(24,25)26)19-13-29(28-27-19)12-15-9-10-17-18(11-15)32-21(14(2)30)20(17)16-7-5-4-6-8-16/h4-11,13,31H,3,12H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 84n/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