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Compile Data Set for Download or QSAR

Found 1776 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin E synthase' AND taxid = 9606   
Target
(Institution)
LigandTarget
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))
BDBM50028856
PNG
(CHEMBL3342696 | US9216968, 113)
Show SMILES COCc1nc2c(cc(NC(=O)c3c(Cl)cccc3C(F)(F)F)cc2[nH]1)C(=O)Nc1cccc(Cl)c1C
Show InChI InChI=1S/C25H19Cl2F3N4O3/c1-12-16(26)6-4-8-18(12)33-23(35)14-9-13(10-19-22(14)34-20(32-19)11-37-2)31-24(36)21-15(25(28,29)30)5-3-7-17(21)27/h3-10H,11H2,1-2H3,(H,31,36)(H,32,34)(H,33,35)
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0.100n/a 0.100n/an/an/an/an/an/a



NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197590
PNG
(US9216968, 190)
Show SMILES COCC(C)(C)CNc1nc2c(cc(NC(=O)c3cc(Cl)ccc3Cl)cc2[nH]1)C(=O)Nc1cccc(Cl)c1C
Show InChI InChI=1S/C28H28Cl3N5O3/c1-15-20(30)6-5-7-22(15)34-26(38)19-11-17(33-25(37)18-10-16(29)8-9-21(18)31)12-23-24(19)36-27(35-23)32-13-28(2,3)14-39-4/h5-12H,13-14H2,1-4H3,(H,33,37)(H,34,38)(H2,32,35,36)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50028856
PNG
(CHEMBL3342696 | US9216968, 113)
Show SMILES COCc1nc2c(cc(NC(=O)c3c(Cl)cccc3C(F)(F)F)cc2[nH]1)C(=O)Nc1cccc(Cl)c1C
Show InChI InChI=1S/C25H19Cl2F3N4O3/c1-12-16(26)6-4-8-18(12)33-23(35)14-9-13(10-19-22(14)34-20(32-19)11-37-2)31-24(36)21-15(25(28,29)30)5-3-7-17(21)27/h3-10H,11H2,1-2H3,(H,31,36)(H,32,34)(H,33,35)
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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...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197627
PNG
(US9216968, 227)
Show SMILES COCc1nc2c(cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1)C(=O)Nc1cccs1
Show InChI InChI=1S/C22H17F3N4O3S/c1-32-11-17-27-16-10-12(26-20(30)13-5-2-3-6-15(13)22(23,24)25)9-14(19(16)28-17)21(31)29-18-7-4-8-33-18/h2-10H,11H2,1H3,(H,26,30)(H,27,28)(H,29,31)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197477
PNG
(US9216968, 76)
Show SMILES Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(nc12)C(C)(C)C
Show InChI InChI=1S/C27H24ClF3N4O2/c1-14-19(28)10-7-11-20(14)33-24(37)17-12-15(13-21-22(17)35-25(34-21)26(2,3)4)32-23(36)16-8-5-6-9-18(16)27(29,30)31/h5-13H,1-4H3,(H,32,36)(H,33,37)(H,34,35)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197540
PNG
(US9216968, 140)
Show SMILES Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(NCC(C)(C)C)nc12
Show InChI InChI=1S/C28H27ClF3N5O2/c1-15-20(29)10-7-11-21(15)35-25(39)18-12-16(13-22-23(18)37-26(36-22)33-14-27(2,3)4)34-24(38)17-8-5-6-9-19(17)28(30,31)32/h5-13H,14H2,1-4H3,(H,34,38)(H,35,39)(H2,33,36,37)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197535
PNG
(US9216968, 135)
Show SMILES Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(Cl)nc12
Show InChI InChI=1S/C23H15Cl2F3N4O2/c1-11-16(24)7-4-8-17(11)30-21(34)14-9-12(10-18-19(14)32-22(25)31-18)29-20(33)13-5-2-3-6-15(13)23(26,27)28/h2-10H,1H3,(H,29,33)(H,30,34)(H,31,32)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197564
PNG
(US9216968, 164)
Show SMILES Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(nc12)N1CCCC1
Show InChI InChI=1S/C27H23ClF3N5O2/c1-15-20(28)9-6-10-21(15)33-25(38)18-13-16(14-22-23(18)35-26(34-22)36-11-4-5-12-36)32-24(37)17-7-2-3-8-19(17)27(29,30)31/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H,32,37)(H,33,38)(H,34,35)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197576
PNG
(US9216968, 176)
Show SMILES Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(NCCOC(C)(C)C)nc12
Show InChI InChI=1S/C29H29ClF3N5O3/c1-16-21(30)10-7-11-22(16)36-26(40)19-14-17(35-25(39)18-8-5-6-9-20(18)29(31,32)33)15-23-24(19)38-27(37-23)34-12-13-41-28(2,3)4/h5-11,14-15H,12-13H2,1-4H3,(H,35,39)(H,36,40)(H2,34,37,38)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197594
PNG
(US9216968, 194)
Show SMILES CC(C)OCCNc1nc2c(cc(NC(=O)c3c(F)cccc3Cl)cc2[nH]1)C(=O)Nc1cccc(Cl)c1C
Show InChI InChI=1S/C27H26Cl2FN5O3/c1-14(2)38-11-10-31-27-34-22-13-16(32-26(37)23-19(29)7-4-8-20(23)30)12-17(24(22)35-27)25(36)33-21-9-5-6-18(28)15(21)3/h4-9,12-14H,10-11H2,1-3H3,(H,32,37)(H,33,36)(H2,31,34,35)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197542
PNG
(US9216968, 142)
Show SMILES Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(nc12)N1CCCCC1
Show InChI InChI=1S/C28H25ClF3N5O2/c1-16-21(29)10-7-11-22(16)34-26(39)19-14-17(33-25(38)18-8-3-4-9-20(18)28(30,31)32)15-23-24(19)36-27(35-23)37-12-5-2-6-13-37/h3-4,7-11,14-15H,2,5-6,12-13H2,1H3,(H,33,38)(H,34,39)(H,35,36)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197593
PNG
(US9216968, 193)
Show SMILES CC(C)OCCNc1nc2c(cc(NC(=O)c3cc(Cl)ccc3Cl)cc2[nH]1)C(=O)Nc1cccc(Cl)c1C
Show InChI InChI=1S/C27H26Cl3N5O3/c1-14(2)38-10-9-31-27-34-23-13-17(32-25(36)18-11-16(28)7-8-21(18)30)12-19(24(23)35-27)26(37)33-22-6-4-5-20(29)15(22)3/h4-8,11-14H,9-10H2,1-3H3,(H,32,36)(H,33,37)(H2,31,34,35)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302429
PNG
(2-(9-(2-hydroxy-2-methylpropyl)-6-(isopentyloxy)-1...)
Show SMILES CC(C)CCOc1ccc2c3[nH]c(nc3c3ccc(CC(C)(C)O)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C32H30N4O2/c1-19(2)12-13-38-23-9-11-25-27(15-23)26-14-20(16-32(3,4)37)8-10-24(26)29-30(25)36-31(35-29)28-21(17-33)6-5-7-22(28)18-34/h5-11,14-15,19,37H,12-13,16H2,1-4H3,(H,35,36)
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n/an/a 0.400n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302429
PNG
(2-(9-(2-hydroxy-2-methylpropyl)-6-(isopentyloxy)-1...)
Show SMILES CC(C)CCOc1ccc2c3[nH]c(nc3c3ccc(CC(C)(C)O)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C32H30N4O2/c1-19(2)12-13-38-23-9-11-25-27(15-23)26-14-20(16-32(3,4)37)8-10-24(26)29-30(25)36-31(35-29)28-21(17-33)6-5-7-22(28)18-34/h5-11,14-15,19,37H,12-13,16H2,1-4H3,(H,35,36)
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University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197483
PNG
(US9216968, 82)
Show SMILES Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(CC(C)(C)C)nc12
Show InChI InChI=1S/C28H26ClF3N4O2/c1-15-20(29)10-7-11-21(15)35-26(38)18-12-16(13-22-24(18)36-23(34-22)14-27(2,3)4)33-25(37)17-8-5-6-9-19(17)28(30,31)32/h5-13H,14H2,1-4H3,(H,33,37)(H,34,36)(H,35,38)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197541
PNG
(US9216968, 141)
Show SMILES Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(NC3CCCC3)nc12
Show InChI InChI=1S/C28H25ClF3N5O2/c1-15-21(29)11-6-12-22(15)35-26(39)19-13-17(33-25(38)18-9-4-5-10-20(18)28(30,31)32)14-23-24(19)37-27(36-23)34-16-7-2-3-8-16/h4-6,9-14,16H,2-3,7-8H2,1H3,(H,33,38)(H,35,39)(H2,34,36,37)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197458
PNG
(US9216968, 57)
Show SMILES Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(nc12)C(C)(C)CCl
Show InChI InChI=1S/C27H23Cl2F3N4O2/c1-14-19(29)9-6-10-20(14)34-24(38)17-11-15(12-21-22(17)36-25(35-21)26(2,3)13-28)33-23(37)16-7-4-5-8-18(16)27(30,31)32/h4-12H,13H2,1-3H3,(H,33,37)(H,34,38)(H,35,36)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197601
PNG
(US9216968, 201)
Show SMILES CC(C)C(CO)Nc1nc2c(cc(NC(=O)c3c(F)cccc3Cl)cc2[nH]1)C(=O)Nc1cccc(Cl)c1C
Show InChI InChI=1/C27H26Cl2FN5O3/c1-13(2)22(12-36)34-27-33-21-11-15(31-26(38)23-18(29)7-4-8-19(23)30)10-16(24(21)35-27)25(37)32-20-9-5-6-17(28)14(20)3/h4-11,13,22,36H,12H2,1-3H3,(H,31,38)(H,32,37)(H2,33,34,35)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197486
PNG
(US9216968, 85)
Show SMILES Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(nc12)C1(C)CC1
Show InChI InChI=1S/C27H22ClF3N4O2/c1-14-19(28)8-5-9-20(14)33-24(37)17-12-15(13-21-22(17)35-25(34-21)26(2)10-11-26)32-23(36)16-6-3-4-7-18(16)27(29,30)31/h3-9,12-13H,10-11H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197608
PNG
(US9216968, 208)
Show SMILES Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2cc(Cl)ccc2Cl)cc2[nH]c(nc12)C1CC1
Show InChI InChI=1S/C25H19Cl3N4O2/c1-12-18(27)3-2-4-20(12)31-25(34)17-10-15(11-21-22(17)32-23(30-21)13-5-6-13)29-24(33)16-9-14(26)7-8-19(16)28/h2-4,7-11,13H,5-6H2,1H3,(H,29,33)(H,30,32)(H,31,34)
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n/an/a 0.700n/an/an/an/an/an/a



NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50270591
PNG
(2-(6-chloro-9-(3-hydroxy-3-methylbutyl)-1H-phenant...)
Show SMILES CC(C)(O)CCc1ccc2c3[nH]c(nc3c3ccc(Cl)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C28H21ClN4O/c1-28(2,34)11-10-16-6-8-20-22(12-16)23-13-19(29)7-9-21(23)26-25(20)32-27(33-26)24-17(14-30)4-3-5-18(24)15-31/h3-9,12-13,34H,10-11H2,1-2H3,(H,32,33)
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n/an/a 0.700n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197485
PNG
(US9216968, 84)
Show SMILES CCCC(C)(C)c1nc2c(cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1)C(=O)Nc1cccc(Cl)c1C
Show InChI InChI=1S/C29H28ClF3N4O2/c1-5-13-28(3,4)27-36-23-15-17(34-25(38)18-9-6-7-10-20(18)29(31,32)33)14-19(24(23)37-27)26(39)35-22-12-8-11-21(30)16(22)2/h6-12,14-15H,5,13H2,1-4H3,(H,34,38)(H,35,39)(H,36,37)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50271083
PNG
(5-(5-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol...)
Show SMILES Fc1cccc(Cl)c1-c1nc(c(Br)[nH]1)-c1ccc(nc1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H11BrClF4N3/c24-21-20(31-22(32-21)19-17(25)2-1-3-18(19)26)14-7-11-16(30-12-14)10-6-13-4-8-15(9-5-13)23(27,28)29/h1-5,7-9,11-12H,(H,31,32)
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Pfizer Inc. St. Louis Laboratory

Curated by ChEMBL


Assay Description
Inhibition of mPGES1


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197613
PNG
(US9216968, 213)
Show SMILES COCCc1nc2c(cc(NC(=O)c3cc(Cl)ccc3Cl)cc2[nH]1)C(=O)Nc1ccc(C)c(Cl)c1
Show InChI InChI=1S/C25H21Cl3N4O3/c1-13-3-5-15(11-20(13)28)29-25(34)18-10-16(12-21-23(18)32-22(31-21)7-8-35-2)30-24(33)17-9-14(26)4-6-19(17)27/h3-6,9-12H,7-8H2,1-2H3,(H,29,34)(H,30,33)(H,31,32)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50270592
PNG
(2-(6-(2-cyclopropylethoxy)-9-(2-hydroxy-2-methylpr...)
Show SMILES CC(C)(O)Cc1ccc2c3nc([nH]c3c3ccc(OCCC4CC4)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C32H28N4O2/c1-32(2,37)16-20-8-10-24-26(14-20)27-15-23(38-13-12-19-6-7-19)9-11-25(27)30-29(24)35-31(36-30)28-21(17-33)4-3-5-22(28)18-34/h3-5,8-11,14-15,19,37H,6-7,12-13,16H2,1-2H3,(H,35,36)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
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 0.940n/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...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197584
PNG
(US9216968, 184)
Show SMILES CN(C)c1nc2c(cc(NC(=O)c3ccc(Cl)cc3Cl)cc2[nH]1)C(=O)Nc1cccc(Cl)c1C
Show InChI InChI=1S/C24H20Cl3N5O2/c1-12-17(26)5-4-6-19(12)29-23(34)16-10-14(11-20-21(16)31-24(30-20)32(2)3)28-22(33)15-8-7-13(25)9-18(15)27/h4-11H,1-3H3,(H,28,33)(H,29,34)(H,30,31)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197528
PNG
(US9216968, 128)
Show SMILES Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2c(Cl)cccc2Cl)cc2[nH]c(nc12)[C@H]1CCCO1
Show InChI InChI=1/C26H21Cl3N4O3/c1-13-16(27)5-3-8-19(13)32-25(34)15-11-14(30-26(35)22-17(28)6-2-7-18(22)29)12-20-23(15)33-24(31-20)21-9-4-10-36-21/h2-3,5-8,11-12,21H,4,9-10H2,1H3,(H,30,35)(H,31,33)(H,32,34)/t21-/s2
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197549
PNG
(US9216968, 149)
Show SMILES CN(C)[C@H]1CCN(C1)c1nc2c(cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1)C(=O)Nc1cccc(Cl)c1C
Show InChI InChI=1/C29H28ClF3N6O2/c1-16-22(30)9-6-10-23(16)35-27(41)20-13-17(34-26(40)19-7-4-5-8-21(19)29(31,32)33)14-24-25(20)37-28(36-24)39-12-11-18(15-39)38(2)3/h4-10,13-14,18H,11-12,15H2,1-3H3,(H,34,40)(H,35,41)(H,36,37)/t18-/s2
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197604
PNG
(US9216968, 204)
Show SMILES CN(C)c1nc2c(cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1)C(=O)Nc1ccc2CCCc2c1
Show InChI InChI=1S/C27H24F3N5O2/c1-35(2)26-33-22-14-18(32-24(36)19-8-3-4-9-21(19)27(28,29)30)13-20(23(22)34-26)25(37)31-17-11-10-15-6-5-7-16(15)12-17/h3-4,8-14H,5-7H2,1-2H3,(H,31,37)(H,32,36)(H,33,34)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM197609
PNG
(US9216968, 209)
Show SMILES Cc1ccc(NC(=O)c2cc(NC(=O)c3cc(Cl)ccc3Cl)cc3[nH]c(nc23)C2CC2)cc1Cl
Show InChI InChI=1S/C25H19Cl3N4O2/c1-12-2-6-15(10-20(12)28)29-25(34)18-9-16(11-21-22(18)32-23(31-21)13-3-4-13)30-24(33)17-8-14(26)5-7-19(17)27/h2,5-11,13H,3-4H2,1H3,(H,29,34)(H,30,33)(H,31,32)
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NIPPON SHINYAKU CO., LTD.

US Patent


Assay Description
mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were dilu...


US Patent US9216968 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302414
PNG
(2-(6-chloro-9-(3-cyanopropoxy)-1H-phenanthro[9,10-...)
Show SMILES Clc1ccc2c3nc([nH]c3c3ccc(OCCCC#N)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C27H16ClN5O/c28-18-6-8-20-22(12-18)23-13-19(34-11-2-1-10-29)7-9-21(23)26-25(20)32-27(33-26)24-16(14-30)4-3-5-17(24)15-31/h3-9,12-13H,1-2,11H2,(H,32,33)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302415
PNG
(2-(9-(2-(1H-pyrrol-1-yl)ethoxy)-6-chloro-1H-phenan...)
Show SMILES Clc1ccc2c3nc([nH]c3c3ccc(OCCn4cccc4)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C29H18ClN5O/c30-20-6-8-22-24(14-20)25-15-21(36-13-12-35-10-1-2-11-35)7-9-23(25)28-27(22)33-29(34-28)26-18(16-31)4-3-5-19(26)17-32/h1-11,14-15H,12-13H2,(H,33,34)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302418
PNG
(2-(6-chloro-9-(pyridin-3-ylethynyl)-1H-phenanthro[...)
Show SMILES Clc1ccc2c3nc([nH]c3c3ccc(cc3c2c1)C#Cc1cccnc1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C30H14ClN5/c31-22-9-11-24-26(14-22)25-13-18(6-7-19-3-2-12-34-17-19)8-10-23(25)28-29(24)36-30(35-28)27-20(15-32)4-1-5-21(27)16-33/h1-5,8-14,17H,(H,35,36)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302419
PNG
(2-(6-chloro-9-(pyridin-4-ylethynyl)-1H-phenanthro[...)
Show SMILES Clc1ccc2c3nc([nH]c3c3ccc(cc3c2c1)C#Cc1ccncc1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C30H14ClN5/c31-22-7-9-24-26(15-22)25-14-19(5-4-18-10-12-34-13-11-18)6-8-23(25)28-29(24)36-30(35-28)27-20(16-32)2-1-3-21(27)17-33/h1-3,6-15H,(H,35,36)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50271108
PNG
(2-(6-chloro-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-ph...)
Show SMILES CC(C)(O)C#Cc1ccc2c3[nH]c(nc3c3ccc(Cl)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C28H17ClN4O/c1-28(2,34)11-10-16-6-8-20-22(12-16)23-13-19(29)7-9-21(23)26-25(20)32-27(33-26)24-17(14-30)4-3-5-18(24)15-31/h3-9,12-13,34H,1-2H3,(H,32,33)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302420
PNG
(2-(6-chloro-9-((1-hydroxycyclopentyl)ethynyl)-1H-p...)
Show SMILES OC1(CCCC1)C#Cc1ccc2c3[nH]c(nc3c3ccc(Cl)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C30H19ClN4O/c31-21-7-9-23-25(15-21)24-14-18(10-13-30(36)11-1-2-12-30)6-8-22(24)27-28(23)35-29(34-27)26-19(16-32)4-3-5-20(26)17-33/h3-9,14-15,36H,1-2,11-12H2,(H,34,35)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302424
PNG
(2-(6-ethyl-9-(3-hydroxy-3-methylbut-1-ynyl)-1H-phe...)
Show SMILES CCc1ccc2c3nc([nH]c3c3ccc(cc3c2c1)C#CC(C)(C)O)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C30H22N4O/c1-4-18-8-10-22-24(14-18)25-15-19(12-13-30(2,3)35)9-11-23(25)28-27(22)33-29(34-28)26-20(16-31)6-5-7-21(26)17-32/h5-11,14-15,35H,4H2,1-3H3,(H,33,34)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302425
PNG
(2-(6-(cyclopropylethynyl)-9-(3-hydroxy-3-methylbut...)
Show SMILES CC(C)(O)C#Cc1ccc2c3[nH]c(nc3c3ccc(cc3c2c1)C#CC1CC1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C33H22N4O/c1-33(2,38)15-14-22-11-13-26-28(17-22)27-16-21(9-8-20-6-7-20)10-12-25(27)30-31(26)37-32(36-30)29-23(18-34)4-3-5-24(29)19-35/h3-5,10-13,16-17,20,38H,6-7H2,1-2H3,(H,36,37)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50270591
PNG
(2-(6-chloro-9-(3-hydroxy-3-methylbutyl)-1H-phenant...)
Show SMILES CC(C)(O)CCc1ccc2c3[nH]c(nc3c3ccc(Cl)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C28H21ClN4O/c1-28(2,34)11-10-16-6-8-20-22(12-16)23-13-19(29)7-9-21(23)26-25(20)32-27(33-26)24-17(14-30)4-3-5-18(24)15-31/h3-9,12-13,34H,10-11H2,1-2H3,(H,32,33)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302428
PNG
(2-(9-(2-hydroxy-2-methylpropyl)-6-(4,4,4-trifluoro...)
Show SMILES CC(C)(O)Cc1ccc2c3nc([nH]c3c3ccc(OCCCC(F)(F)F)cc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C31H25F3N4O2/c1-30(2,39)15-18-7-9-22-24(13-18)25-14-21(40-12-4-11-31(32,33)34)8-10-23(25)28-27(22)37-29(38-28)26-19(16-35)5-3-6-20(26)17-36/h3,5-10,13-14,39H,4,11-12,15H2,1-2H3,(H,37,38)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302421
PNG
(2-(6-(2-cyclopropylethoxy)-9-(2-hydroxy-2-methylpr...)
Show SMILES CC(C)(O)Cc1ccc2c3nc([nH]c3c3ccc(OCCC4CC4)cc3c2c1)-c1c(cc(F)cc1C#N)C#N
Show InChI InChI=1S/C32H27FN4O2/c1-32(2,38)15-19-5-7-24-26(11-19)27-14-23(39-10-9-18-3-4-18)6-8-25(27)30-29(24)36-31(37-30)28-20(16-34)12-22(33)13-21(28)17-35/h5-8,11-14,18,38H,3-4,9-10,15H2,1-2H3,(H,36,37)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109831
PNG
(CHEMBL3604189)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccccc1)Cc1cccc(c1)C#Cc1cccnc1
Show InChI InChI=1S/C33H29N3O/c1-26(2)35-33(37)36(24-31-13-6-11-28(21-31)17-16-27-9-4-3-5-10-27)25-32-14-7-12-29(22-32)18-19-30-15-8-20-34-23-30/h3-15,20-23,26H,24-25H2,1-2H3,(H,35,37)
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University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337654
PNG
(1-(3-(cyclopropylethynyl)benzyl)-3-isopropyl-1-(3-...)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#CC1CC1)Cc1cccc(c1)C#Cc1ccccc1
Show InChI InChI=1S/C31H30N2O/c1-24(2)32-31(34)33(23-30-13-7-11-28(21-30)19-17-26-14-15-26)22-29-12-6-10-27(20-29)18-16-25-8-4-3-5-9-25/h3-13,20-21,24,26H,14-15,22-23H2,1-2H3,(H,32,34)
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University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109832
PNG
(CHEMBL1289402)
Show SMILES Fc1cccc(Cl)c1-c1nc(c(Br)[nH]1)-c1ccc(nc1)C#Cc1ccccc1
Show InChI InChI=1S/C22H12BrClFN3/c23-21-20(27-22(28-21)19-17(24)7-4-8-18(19)25)15-10-12-16(26-13-15)11-9-14-5-2-1-3-6-14/h1-8,10,12-13H,(H,27,28)
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University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302407
PNG
(2-(6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanth...)
Show SMILES OC(c1ccc2c3[nH]c(nc3c3ccc(Br)cc3c2c1)-c1c(F)cccc1Cl)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H11BrClF7N2O/c25-11-5-7-13-15(9-11)14-8-10(22(36,23(28,29)30)24(31,32)33)4-6-12(14)19-20(13)35-21(34-19)18-16(26)2-1-3-17(18)27/h1-9,36H,(H,34,35)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50227631
PNG
(2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)iso...)
Show SMILES Clc1ccc2c3[nH]c(nc3c3ccccc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
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Pfizer Inc. St. Louis Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302421
PNG
(2-(6-(2-cyclopropylethoxy)-9-(2-hydroxy-2-methylpr...)
Show SMILES CC(C)(O)Cc1ccc2c3nc([nH]c3c3ccc(OCCC4CC4)cc3c2c1)-c1c(cc(F)cc1C#N)C#N
Show InChI InChI=1S/C32H27FN4O2/c1-32(2,38)15-19-5-7-24-26(11-19)27-14-23(39-10-9-18-3-4-18)6-8-25(27)30-29(24)36-31(37-30)28-20(16-34)12-22(33)13-21(28)17-35/h5-8,11-14,18,38H,3-4,9-10,15H2,1-2H3,(H,36,37)
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University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)

More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337654
PNG
(1-(3-(cyclopropylethynyl)benzyl)-3-isopropyl-1-(3-...)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#CC1CC1)Cc1cccc(c1)C#Cc1ccccc1
Show InChI InChI=1S/C31H30N2O/c1-24(2)32-31(34)33(23-30-13-7-11-28(21-30)19-17-26-14-15-26)22-29-12-6-10-27(20-29)18-16-25-8-4-3-5-9-25/h3-13,20-21,24,26H,14-15,22-23H2,1-2H3,(H,32,34)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337659
PNG
(1-(3-((4-chlorophenyl)ethynyl)benzyl)-3-isopropyl-...)
Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccc(Cl)cc1)Cc1cccc(c1)C#Cc1cccnc1
Show InChI InChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-31-9-4-7-28(21-31)13-14-29-10-5-19-35-22-29)23-30-8-3-6-27(20-30)12-11-26-15-17-32(34)18-16-26/h3-10,15-22,25H,23-24H2,1-2H3,(H,36,38)
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Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1


Citation and Details
More data for this
Ligand-Target Pair
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