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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Arachidonate 5-lipoxygenase' and Ligand = 'BDBM50182301'   
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))
BDBM50182301
PNG
(4-(4-chlorophenyl)-7-(3-fluoro-5-(1,1,1,3,3,3-hexa...)
Show SMILES OC(c1cc(F)cc(Sc2ccc3c(cc(=O)oc3c2)-c2ccc(Cl)cc2)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H12ClF7O3S/c25-14-3-1-12(2-4-14)19-11-21(33)35-20-10-16(5-6-18(19)20)36-17-8-13(7-15(26)9-17)22(34,23(27,28)29)24(30,31)32/h1-11,34H
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n/an/a 4.30n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte


Bioorg Med Chem Lett 16: 2528-31 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.085
BindingDB Entry DOI: 10.7270/Q2NV9HVZ
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50182301
PNG
(4-(4-chlorophenyl)-7-(3-fluoro-5-(1,1,1,3,3,3-hexa...)
Show SMILES OC(c1cc(F)cc(Sc2ccc3c(cc(=O)oc3c2)-c2ccc(Cl)cc2)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H12ClF7O3S/c25-14-3-1-12(2-4-14)19-11-21(33)35-20-10-16(5-6-18(19)20)36-17-8-13(7-15(26)9-17)22(34,23(27,28)29)24(30,31)32/h1-11,34H
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PubMed
n/an/a 180n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-LO


Bioorg Med Chem Lett 16: 2528-31 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.085
BindingDB Entry DOI: 10.7270/Q2NV9HVZ
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50182301
PNG
(4-(4-chlorophenyl)-7-(3-fluoro-5-(1,1,1,3,3,3-hexa...)
Show SMILES OC(c1cc(F)cc(Sc2ccc3c(cc(=O)oc3c2)-c2ccc(Cl)cc2)c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H12ClF7O3S/c25-14-3-1-12(2-4-14)19-11-21(33)35-20-10-16(5-6-18(19)20)36-17-8-13(7-15(26)9-17)22(34,23(27,28)29)24(30,31)32/h1-11,34H
PDB
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Reactome pathway
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UniProtKB/SwissProt

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PC cid
PC sid
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Article
PubMed
n/an/a 400n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of LTB4 production in calcium ionophore A23187-stimulated human whole blood


Bioorg Med Chem Lett 16: 2528-31 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.085
BindingDB Entry DOI: 10.7270/Q2NV9HVZ
More data for this
Ligand-Target Pair