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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin E synthase' AND taxid = 9615   
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


(Canis familiaris)
BDBM50393042
PNG
(CHEMBL2152712)
Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)
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n/an/a 0.555n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced dog whole blood assessed as suppression of PGE2 response pre-incubated for 30 mins followed by LPS addition and m...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Canis familiaris)
BDBM50194138
PNG
(CHEMBL3928608)
Show SMILES Cc1cccc2ccc(nc12)N1CC[C@H](C(=O)N[C@H]2CCO[C@H](CO)C2)C(C)(C)C1
Show InChI InChI=1S/C24H33N3O3/c1-16-5-4-6-17-7-8-21(26-22(16)17)27-11-9-20(24(2,3)15-27)23(29)25-18-10-12-30-19(13-18)14-28/h4-8,18-20,28H,9-15H2,1-3H3,(H,25,29)/t18-,19-,20+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of dog mPGES-1


Bioorg Med Chem Lett 26: 4824-4828 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.023
BindingDB Entry DOI: 10.7270/Q2125VMX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase


(Canis familiaris)
BDBM50194138
PNG
(CHEMBL3928608)
Show SMILES Cc1cccc2ccc(nc12)N1CC[C@H](C(=O)N[C@H]2CCO[C@H](CO)C2)C(C)(C)C1
Show InChI InChI=1S/C24H33N3O3/c1-16-5-4-6-17-7-8-21(26-22(16)17)27-11-9-20(24(2,3)15-27)23(29)25-18-10-12-30-19(13-18)14-28/h4-8,18-20,28H,9-15H2,1-3H3,(H,25,29)/t18-,19-,20+/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in dog whole blood


Bioorg Med Chem Lett 26: 4824-4828 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.023
BindingDB Entry DOI: 10.7270/Q2125VMX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase


(Canis familiaris)
BDBM50028854
PNG
(CHEMBL3342693)
Show SMILES CC(C)C(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc1nc(C)c([nH]1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H22F5N5O2/c1-11(2)20(34)30-10-13-8-16(18(19(24)25)29-9-13)21(35)33-22-31-12(3)17(32-22)14-4-6-15(7-5-14)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,30,34)(H2,31,32,33,35)
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n/an/a 139n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced dog whole blood assessed as suppression of PGE2 response pre-incubated for 30 mins followed by LPS addition and m...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Canis familiaris)
BDBM50099410
PNG
(CHEMBL3342849)
Show SMILES CC(C)C(=O)NCc1ccc(Cl)c(c1)-c1nc2cc(ncc2c(=O)[nH]1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H20ClF3N4O2/c1-13(2)23(34)31-11-14-3-8-19(26)17(9-14)22-32-21-10-20(30-12-18(21)24(35)33-22)15-4-6-16(7-5-15)25(27,28)29/h3-10,12-13H,11H2,1-2H3,(H,31,34)(H,32,33,35)
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n/an/a 154n/an/an/an/an/an/a



Glenmark Pharmaceuticals Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured aft...


Bioorg Med Chem Lett 24: 4838-44 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.056
BindingDB Entry DOI: 10.7270/Q2X068MN
More data for this
Ligand-Target Pair