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Compile Data Set for Download or QSAR

Found 43 hits Enz. Inhib. hit(s) with all data for entry = 50046398   
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))
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



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
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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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109830
PNG
(CHEMBL1289055)
Show SMILES Fc1cccc(Cl)c1-c1nc(c[nH]1)-c1ccc(nc1)C#Cc1cccc(Cl)c1
Show InChI InChI=1S/C22H12Cl2FN3/c23-16-4-1-3-14(11-16)7-9-17-10-8-15(12-26-17)20-13-27-22(28-20)21-18(24)5-2-6-19(21)25/h1-6,8,10-13H,(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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360830
PNG
(CHEMBL1934808)
Show SMILES COc1nc2cc(Br)ccc2c2nc([nH]c12)-c1ccccc1Cl
Show InChI InChI=1S/C17H11BrClN3O/c1-23-17-15-14(11-7-6-9(18)8-13(11)20-17)21-16(22-15)10-4-2-3-5-12(10)19/h2-8H,1H3,(H,21,22)
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109829
PNG
(CHEMBL3604190)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)c3ccccc3C(F)(F)F)ccc12
Show InChI InChI=1S/C22H17F3N2O/c1-2-27-19-10-6-4-7-15(19)17-13-14(11-12-20(17)27)26-21(28)16-8-3-5-9-18(16)22(23,24)25/h3-13H,2H2,1H3,(H,26,28)
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50386743
PNG
(CHEMBL2046483)
Show SMILES CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccccc1Cl
Show InChI InChI=1S/C25H21Cl2N3O2/c1-2-7-23-29-22-13-12-17(28-24(31)18-9-4-6-11-21(18)27)14-19(22)25(32)30(23)15-16-8-3-5-10-20(16)26/h3-6,8-14H,2,7,15H2,1H3,(H,28,31)
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50393040
PNG
(CHEMBL2152710)
Show SMILES CC(C)(C)C(=O)NCc1ccc(Br)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H19BrN4O2/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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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50386747
PNG
(CHEMBL2049148)
Show SMILES CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C31H25Cl2N3O2/c1-2-5-29-35-28-17-16-24(34-30(37)25-6-3-4-7-27(25)33)18-26(28)31(38)36(29)19-20-8-10-21(11-9-20)22-12-14-23(32)15-13-22/h3-4,6-18H,2,5,19H2,1H3,(H,34,37)
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM31127
PNG
(5-hydroxy-1H-benzo[g]indole-3-carboxylate, 11f)
Show SMILES CCOC(=O)c1c(Cc2cccc(Br)c2)[nH]c2c1cc(O)c1ccccc21
Show InChI InChI=1S/C22H18BrNO3/c1-2-27-22(26)20-17-12-19(25)15-8-3-4-9-16(15)21(17)24-18(20)11-13-6-5-7-14(23)10-13/h3-10,12,24-25H,2,11H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360816
PNG
(CHEMBL1934794)
Show SMILES Cc1ccccc1-c1nc2c(cnc3cc(Br)ccc23)[nH]1
Show InChI InChI=1S/C17H12BrN3/c1-10-4-2-3-5-12(10)17-20-15-9-19-14-8-11(18)6-7-13(14)16(15)21-17/h2-9H,1H3,(H,20,21)
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109833
PNG
(ARZANOL | Arzanol)
Show SMILES [#6]-[#6]-c1oc(=O)c(-[#6]-c2c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c(-[#6](-[#6])=O)c2-[#8])c(-[#8])c1-[#6]
Show InChI InChI=1S/C22H26O7/c1-6-16-11(4)18(24)15(22(28)29-16)9-14-19(25)13(8-7-10(2)3)20(26)17(12(5)23)21(14)27/h7,24-27H,6,8-9H2,1-5H3
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109828
PNG
(CHEMBL3604284)
Show SMILES CCOC(=O)c1c(Nc2cccc(F)c2)[nH]c2c1cc(O)c1ccccc21
Show InChI InChI=1S/C21H17FN2O3/c1-2-27-21(26)18-16-11-17(25)14-8-3-4-9-15(14)19(16)24-20(18)23-13-7-5-6-12(22)10-13/h3-11,23-25H,2H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360819
PNG
(CHEMBL1934797)
Show SMILES Brc1ccc2c3nc([nH]c3cnc2c1)-c1ccccc1Br
Show InChI InChI=1S/C16H9Br2N3/c17-9-5-6-11-13(7-9)19-8-14-15(11)21-16(20-14)10-3-1-2-4-12(10)18/h1-8H,(H,20,21)
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109827
PNG
(CHEMBL411326)
Show SMILES Fc1ccc2c3nc([nH]c3c3cc[nH]c(=O)c3c2c1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C21H11F4N3O/c22-10-5-6-11-14(9-10)16-13(7-8-26-20(16)29)18-17(11)27-19(28-18)12-3-1-2-4-15(12)21(23,24)25/h1-9H,(H,26,29)(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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM31129
PNG
(5-hydroxy-1H-benzo[g]indole-3-carboxylate, 11h)
Show SMILES CCOC(=O)c1c(Cc2cccc(OC)c2)[nH]c2c1cc(O)c1ccccc21
Show InChI InChI=1S/C23H21NO4/c1-3-28-23(26)21-18-13-20(25)16-9-4-5-10-17(16)22(18)24-19(21)12-14-7-6-8-15(11-14)27-2/h4-11,13,24-25H,3,12H2,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM31122
PNG
(5-hydroxy-1H-benzo[g]indole-3-carboxylate, 11a)
Show SMILES CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc21
Show InChI InChI=1S/C22H18ClNO3/c1-2-27-22(26)20-17-12-19(25)15-8-3-4-9-16(15)21(17)24-18(20)11-13-6-5-7-14(23)10-13/h3-10,12,24-25H,2,11H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360814
PNG
(CHEMBL1934792)
Show SMILES Clc1cccc(c1)-c1nc2c(cnc3cc(Br)ccc23)[nH]1
Show InChI InChI=1S/C16H9BrClN3/c17-10-4-5-12-13(7-10)19-8-14-15(12)21-16(20-14)9-2-1-3-11(18)6-9/h1-8H,(H,20,21)
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109826
PNG
(CHEMBL1289286)
Show SMILES Fc1cccc(Cl)c1-c1nc(c[nH]1)-c1ccc(nc1)C#Cc1nccs1
Show InChI InChI=1S/C19H10ClFN4S/c20-14-2-1-3-15(21)18(14)19-24-11-16(25-19)12-4-5-13(23-10-12)6-7-17-22-8-9-26-17/h1-5,8-11H,(H,24,25)
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n/an/a 940n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50270615
PNG
(CHEMBL521286 | N-(4-chloro-3-(5-methylbenzo[d]oxaz...)
Show SMILES Cc1ccc2oc(nc2c1)-c1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1Cl
Show InChI InChI=1S/C22H14ClF3N2O2/c1-12-6-9-19-18(10-12)28-21(30-19)15-11-13(7-8-17(15)23)27-20(29)14-4-2-3-5-16(14)22(24,25)26/h2-11H,1H3,(H,27,29)
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n/an/a 1.30E+3n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109825
PNG
(CHEMBL1288905)
Show SMILES Brc1ccc(cc1)-c1c[nH]c(n1)-c1ccccc1C#N
Show InChI InChI=1S/C16H10BrN3/c17-13-7-5-11(6-8-13)15-10-19-16(20-15)14-4-2-1-3-12(14)9-18/h1-8,10H,(H,19,20)
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n/an/a 1.30E+3n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109824
PNG
(CHEMBL1290049)
Show SMILES Fc1cccc(Cl)c1-c1nc(c[nH]1)-c1ccc(cc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C21H14ClFN2O2S/c22-17-7-4-8-18(23)20(17)21-24-13-19(25-21)14-9-11-16(12-10-14)28(26,27)15-5-2-1-3-6-15/h1-13H,(H,24,25)
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n/an/a 1.40E+3n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360817
PNG
(CHEMBL1934795)
Show SMILES Cc1cccc(c1)-c1nc2c(cnc3cc(Br)ccc23)[nH]1
Show InChI InChI=1S/C17H12BrN3/c1-10-3-2-4-11(7-10)17-20-15-9-19-14-8-12(18)5-6-13(14)16(15)21-17/h2-9H,1H3,(H,20,21)
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n/an/a 1.50E+3n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM31140
PNG
(1H-benzo[g]indole-3-carboxylate, 19)
Show SMILES CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1cc(OC)c(OC)cc21
Show InChI InChI=1S/C24H22ClNO5/c1-4-31-24(28)22-17-10-19(27)15-11-20(29-2)21(30-3)12-16(15)23(17)26-18(22)9-13-6-5-7-14(25)8-13/h5-8,10-12,26-27H,4,9H2,1-3H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337635
PNG
(1-benzyl-1-(biphenyl-3-ylmethyl)-3-isopropylurea |...)
Show SMILES CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C24H26N2O/c1-19(2)25-24(27)26(17-20-10-5-3-6-11-20)18-21-12-9-15-23(16-21)22-13-7-4-8-14-22/h3-16,19H,17-18H2,1-2H3,(H,25,27)
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n/an/a 1.70E+3n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
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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n/an/a 2.40E+3n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109823
PNG
(CHEMBL261604)
Show SMILES Fc1ccc2c3nc([nH]c3c3cc[nH]c(=O)c3c2c1)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H11ClFN3O/c21-11-3-1-2-10(8-11)19-24-17-13-5-4-12(22)9-15(13)16-14(18(17)25-19)6-7-23-20(16)26/h1-9H,(H,23,26)(H,24,25)
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n/an/a 2.50E+3n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109822
PNG
(CHEMBL1288945)
Show SMILES Fc1cccc(Cl)c1-c1cnc([nH]1)-c1ccc(Br)cc1
Show InChI InChI=1S/C15H9BrClFN2/c16-10-6-4-9(5-7-10)15-19-8-13(20-15)14-11(17)2-1-3-12(14)18/h1-8H,(H,19,20)
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n/an/a 3.70E+3n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109816
PNG
(CHEMBL3604187)
Show SMILES CCOc1cc(\C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1O
Show InChI InChI=1S/C19H15ClN2O4S2/c1-2-26-15-9-11(7-8-14(15)23)10-16-18(25)22(19(27)28-16)21-17(24)12-5-3-4-6-13(12)20/h3-10,23H,2H2,1H3,(H,21,24)/b16-10-
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n/an/a 3.80E+3n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109817
PNG
(CHEMBL3604186)
Show SMILES COc1ccccc1C(=O)N\N=C\c1cc(Cc2ccccc2Cl)ccc1O
Show InChI InChI=1S/C22H19ClN2O3/c1-28-21-9-5-3-7-18(21)22(27)25-24-14-17-13-15(10-11-20(17)26)12-16-6-2-4-8-19(16)23/h2-11,13-14,26H,12H2,1H3,(H,25,27)/b24-14+
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n/an/a 4.50E+3n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM31132
PNG
(5-hydroxy-1H-benzo[g]indole-3-carboxylate, 11k)
Show SMILES CCOC(=O)c1c([nH]c2c1cc(O)c1ccccc21)-c1cccc(Cl)c1
Show InChI InChI=1S/C21H16ClNO3/c1-2-26-21(25)18-16-11-17(24)14-8-3-4-9-15(14)20(16)23-19(18)12-6-5-7-13(22)10-12/h3-11,23-24H,2H2,1H3
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n/an/a 9.20E+3n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50109817
PNG
(CHEMBL3604186)
Show SMILES COc1ccccc1C(=O)N\N=C\c1cc(Cc2ccccc2Cl)ccc1O
Show InChI InChI=1S/C22H19ClN2O3/c1-28-21-9-5-3-7-18(21)22(27)25-24-14-17-13-15(10-11-20(17)26)12-16-6-2-4-8-19(16)23/h2-11,13-14,26H,12H2,1H3,(H,25,27)/b24-14+
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 pre-incubated for 15 mins before arachidonic acid addition by HPLC ...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50109816
PNG
(CHEMBL3604187)
Show SMILES CCOc1cc(\C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1O
Show InChI InChI=1S/C19H15ClN2O4S2/c1-2-26-15-9-11(7-8-14(15)23)10-16-18(25)22(19(27)28-16)21-17(24)12-5-3-4-6-13(12)20/h3-10,23H,2H2,1H3,(H,21,24)/b16-10-
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in 12-HHT formation pre-incubated for 5 mins before arachidonic acid addition by HPLC meth...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50109817
PNG
(CHEMBL3604186)
Show SMILES COc1ccccc1C(=O)N\N=C\c1cc(Cc2ccccc2Cl)ccc1O
Show InChI InChI=1S/C22H19ClN2O3/c1-28-21-9-5-3-7-18(21)22(27)25-24-14-17-13-15(10-11-20(17)26)12-16-6-2-4-8-19(16)23/h2-11,13-14,26H,12H2,1H3,(H,25,27)/b24-14+
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University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as reduction in 12-HHT formation pre-incubated for 5 mins before arachidonic acid addition by HPLC meth...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109819
PNG
(CHEMBL3604285)
Show SMILES O=C(NCc1ccccc1)N(Cc1cccc(c1)C#Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H24N2O/c32-29(30-22-26-13-6-2-7-14-26)31(28-17-8-3-9-18-28)23-27-16-10-15-25(21-27)20-19-24-11-4-1-5-12-24/h1-18,21H,22-23H2,(H,30,32)
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50337672
PNG
(1-benzyl-3-phenyl-1-(3-(phenylethynyl)benzyl)urea ...)
Show SMILES O=C(Nc1ccccc1)N(Cc1ccccc1)Cc1cccc(c1)C#Cc1ccccc1
Show InChI InChI=1S/C29H24N2O/c32-29(30-28-17-8-3-9-18-28)31(22-26-13-6-2-7-14-26)23-27-16-10-15-25(21-27)20-19-24-11-4-1-5-12-24/h1-18,21H,22-23H2,(H,30,32)
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50223487
PNG
(9-fluoro-2-phenyl-3,6-dihydro-1,3,6-triaza-cyclope...)
Show SMILES Fc1ccc2c3[nH]c(nc3c3cc[nH]c(=O)c3c2c1)-c1ccccc1
Show InChI InChI=1S/C20H12FN3O/c21-12-6-7-13-15(10-12)16-14(8-9-22-20(16)25)18-17(13)23-19(24-18)11-4-2-1-3-5-11/h1-10H,(H,22,25)(H,23,24)
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109821
PNG
(CHEBI:87103 | CHEMBL21156)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109820
PNG
(CHEMBL261385)
Show SMILES COc1ccc(cc1)-c1nc2c([nH]1)c1cc[nH]c(=O)c1c1cc(F)ccc21
Show InChI InChI=1S/C21H14FN3O2/c1-27-13-5-2-11(3-6-13)20-24-18-14-7-4-12(22)10-16(14)17-15(19(18)25-20)8-9-23-21(17)26/h2-10H,1H3,(H,23,26)(H,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50109816
PNG
(CHEMBL3604187)
Show SMILES CCOc1cc(\C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1O
Show InChI InChI=1S/C19H15ClN2O4S2/c1-2-26-15-9-11(7-8-14(15)23)10-16-18(25)22(19(27)28-16)21-17(24)12-5-3-4-6-13(12)20/h3-10,23H,2H2,1H3,(H,21,24)/b16-10-
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 pre-incubated for 15 mins before arachidonic acid addition by HPLC ...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50109818
PNG
(CHEMBL1288946)
Show SMILES Fc1cccc(Cl)c1-c1noc(n1)-c1ccc(Br)cc1
Show InChI InChI=1S/C14H7BrClFN2O/c15-9-6-4-8(5-7-9)14-18-13(19-20-14)12-10(16)2-1-3-11(12)17/h1-7H
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n/an/a>3.00E+4n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair