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PubMed code 26777299

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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))
BDBM50140689
PNG
(CHEMBL3752809)
Show SMILES Oc1cc(\C=C\C(=O)OCCc2ccccc2)cc2[C@H]([C@@H](Oc12)c1ccc(O)c(O)c1)C(=O)OCCc1ccccc1 |r|
Show InChI InChI=1S/C34H30O8/c35-27-13-12-25(21-28(27)36)32-31(34(39)41-18-16-23-9-5-2-6-10-23)26-19-24(20-29(37)33(26)42-32)11-14-30(38)40-17-15-22-7-3-1-4-8-22/h1-14,19-21,31-32,35-37H,15-18H2/b14-11+/t31-,32+/m1/s1
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Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


Article DOI: 10.1016/j.bmc.2016.01.002
BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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PubMed
n/an/a 2.10E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


Article DOI: 10.1016/j.bmc.2016.01.002
BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50140688
PNG
(CHEMBL3754377)
Show SMILES CCCCOC(=O)\C=C\c1cc2[C@H]([C@@H](Oc2c(O)c1)c1ccc(O)c(O)c1)C(=O)OCCCC |r|
Show InChI InChI=1S/C26H30O8/c1-3-5-11-32-22(30)10-7-16-13-18-23(26(31)33-12-6-4-2)24(34-25(18)21(29)14-16)17-8-9-19(27)20(28)15-17/h7-10,13-15,23-24,27-29H,3-6,11-12H2,1-2H3/b10-7+/t23-,24+/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


Article DOI: 10.1016/j.bmc.2016.01.002
BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50140689
PNG
(CHEMBL3752809)
Show SMILES Oc1cc(\C=C\C(=O)OCCc2ccccc2)cc2[C@H]([C@@H](Oc12)c1ccc(O)c(O)c1)C(=O)OCCc1ccccc1 |r|
Show InChI InChI=1S/C34H30O8/c35-27-13-12-25(21-28(27)36)32-31(34(39)41-18-16-23-9-5-2-6-10-23)26-19-24(20-29(37)33(26)42-32)11-14-30(38)40-17-15-22-7-3-1-4-8-22/h1-14,19-21,31-32,35-37H,15-18H2/b14-11+/t31-,32+/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


Article DOI: 10.1016/j.bmc.2016.01.002
BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50140690
PNG
(CHEMBL3752963)
Show SMILES Oc1cc(\C=C\C(=O)OCCc2ccccc2)cc2[C@@H]([C@H](Oc12)c1ccc(O)c(O)c1)C(=O)OCCc1ccccc1 |r|
Show InChI InChI=1S/C34H30O8/c35-27-13-12-25(21-28(27)36)32-31(34(39)41-18-16-23-9-5-2-6-10-23)26-19-24(20-29(37)33(26)42-32)11-14-30(38)40-17-15-22-7-3-1-4-8-22/h1-14,19-21,31-32,35-37H,15-18H2/b14-11+/t31-,32+/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


Article DOI: 10.1016/j.bmc.2016.01.002
BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50140687
PNG
(CHEMBL3752388)
Show SMILES CCOC(=O)\C=C\c1cc2[C@H]([C@@H](Oc2c(O)c1)c1ccc(O)c(O)c1)C(=O)OCC |r|
Show InChI InChI=1S/C22H22O8/c1-3-28-18(26)8-5-12-9-14-19(22(27)29-4-2)20(30-21(14)17(25)10-12)13-6-7-15(23)16(24)11-13/h5-11,19-20,23-25H,3-4H2,1-2H3/b8-5+/t19-,20+/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


Article DOI: 10.1016/j.bmc.2016.01.002
BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50140686
PNG
(CHEMBL538661)
Show SMILES COC(=O)\C=C\c1cc2[C@H]([C@@H](Oc2c(O)c1)c1ccc(O)c(O)c1)C(=O)OC |r|
Show InChI InChI=1S/C20H18O8/c1-26-16(24)6-3-10-7-12-17(20(25)27-2)18(28-19(12)15(23)8-10)11-4-5-13(21)14(22)9-11/h3-9,17-18,21-23H,1-2H3/b6-3+/t17-,18+/m1/s1
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n/an/a 8.50E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


Article DOI: 10.1016/j.bmc.2016.01.002
BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%