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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 380.4
BDBM111816
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
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
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM111816
PNG
((2E,5E)‐2,5‐bis[(2,3‐ dimethoxyp...)
Show SMILES COc1cccc(\C=C2/CC\C(=C/c3cccc(OC)c3OC)C2=O)c1OC
Show InChI InChI=1S/C23H24O5/c1-25-19-9-5-7-17(22(19)27-3)13-15-11-12-16(21(15)24)14-18-8-6-10-20(26-2)23(18)28-4/h5-10,13-14H,11-12H2,1-4H3/b15-13+,16-14+
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Article
PubMed
n/an/a 1.04E+4n/an/an/an/a7.020



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM111816
PNG
((2E,5E)‐2,5‐bis[(2,3‐ dimethoxyp...)
Show SMILES COc1cccc(\C=C2/CC\C(=C/c3cccc(OC)c3OC)C2=O)c1OC
Show InChI InChI=1S/C23H24O5/c1-25-19-9-5-7-17(22(19)27-3)13-15-11-12-16(21(15)24)14-18-8-6-10-20(26-2)23(18)28-4/h5-10,13-14H,11-12H2,1-4H3/b15-13+,16-14+
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Article
PubMed
n/an/a 1.65E+4n/an/an/an/a8.025



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Substrate 1,2-bis(heptanoylthio)-glycerophosphocholine and human recombinant PLA2-V were resuspended in assay buffer, and DTNB was dissolved in an aq...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM111816
PNG
((2E,5E)‐2,5‐bis[(2,3‐ dimethoxyp...)
Show SMILES COc1cccc(\C=C2/CC\C(=C/c3cccc(OC)c3OC)C2=O)c1OC
Show InChI InChI=1S/C23H24O5/c1-25-19-9-5-7-17(22(19)27-3)13-15-11-12-16(21(15)24)14-18-8-6-10-20(26-2)23(18)28-4/h5-10,13-14H,11-12H2,1-4H3/b15-13+,16-14+
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Article
PubMed
n/an/a 4.02E+4n/an/an/an/a8.037



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
Reaction mixture containing 100 mM Tris-HCl buffer (pH 8) and COX-1 (ovine) or COX-2 (human recombinant) was preincubated for 10 min in a water bath ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max (Soybean))
BDBM111816
PNG
((2E,5E)‐2,5‐bis[(2,3‐ dimethoxyp...)
Show SMILES COc1cccc(\C=C2/CC\C(=C/c3cccc(OC)c3OC)C2=O)c1OC
Show InChI InChI=1S/C23H24O5/c1-25-19-9-5-7-17(22(19)27-3)13-15-11-12-16(21(15)24)14-18-8-6-10-20(26-2)23(18)28-4/h5-10,13-14H,11-12H2,1-4H3/b15-13+,16-14+
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Article
PubMed
n/an/a 6.38E+4n/an/an/an/a7.025



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay was progressed in 96-well microliter plates containing substrate, soybean LOX enzyme, and respective test substance at room temperature in ...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair