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PubMed code 26791385

Compile data set for download or QSAR
Found 12 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))
BDBM50532250
PNG
(CHEMBL4444875)
Show SMILES Cn1c(Nc2cc(CNC(=O)C3(CC3)C(F)(F)F)ccc2Cl)nc2cc(C(=O)NCC3CC3)c(OCC(F)F)cc12
Show InChI InChI=1S/C27H27ClF5N5O3/c1-38-20-10-21(41-13-22(29)30)16(23(39)34-11-14-2-3-14)9-19(20)37-25(38)36-18-8-15(4-5-17(18)28)12-35-24(40)26(6-7-26)27(31,32)33/h4-5,8-10,14,22H,2-3,6-7,11-13H2,1H3,(H,34,39)(H,35,40)(H,36,37)
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n/an/a 0.100n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of human mPGES-1 expressed in CHO-K1 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 20 mins followed by additio...


J Med Chem 59: 5970-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01750
BindingDB Entry DOI: 10.7270/Q2902793
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50532250
PNG
(CHEMBL4444875)
Show SMILES Cn1c(Nc2cc(CNC(=O)C3(CC3)C(F)(F)F)ccc2Cl)nc2cc(C(=O)NCC3CC3)c(OCC(F)F)cc12
Show InChI InChI=1S/C27H27ClF5N5O3/c1-38-20-10-21(41-13-22(29)30)16(23(39)34-11-14-2-3-14)9-19(20)37-25(38)36-18-8-15(4-5-17(18)28)12-35-24(40)26(6-7-26)27(31,32)33/h4-5,8-10,14,22H,2-3,6-7,11-13H2,1H3,(H,34,39)(H,35,40)(H,36,37)
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n/an/a 0.100n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of human mPGES-1 expressed in CHO-K1 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 20 mins followed by additio...


J Med Chem 59: 5970-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01750
BindingDB Entry DOI: 10.7270/Q2902793
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50532250
PNG
(CHEMBL4444875)
Show SMILES Cn1c(Nc2cc(CNC(=O)C3(CC3)C(F)(F)F)ccc2Cl)nc2cc(C(=O)NCC3CC3)c(OCC(F)F)cc12
Show InChI InChI=1S/C27H27ClF5N5O3/c1-38-20-10-21(41-13-22(29)30)16(23(39)34-11-14-2-3-14)9-19(20)37-25(38)36-18-8-15(4-5-17(18)28)12-35-24(40)26(6-7-26)27(31,32)33/h4-5,8-10,14,22H,2-3,6-7,11-13H2,1H3,(H,34,39)(H,35,40)(H,36,37)
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n/an/a 1.20n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human A549 cells assessed as PGE2-alpha formation preincubated for 60 mins prior to IL-beta stimulation measured after 24 hr...


J Med Chem 59: 5970-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01750
BindingDB Entry DOI: 10.7270/Q2902793
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50532250
PNG
(CHEMBL4444875)
Show SMILES Cn1c(Nc2cc(CNC(=O)C3(CC3)C(F)(F)F)ccc2Cl)nc2cc(C(=O)NCC3CC3)c(OCC(F)F)cc12
Show InChI InChI=1S/C27H27ClF5N5O3/c1-38-20-10-21(41-13-22(29)30)16(23(39)34-11-14-2-3-14)9-19(20)37-25(38)36-18-8-15(4-5-17(18)28)12-35-24(40)26(6-7-26)27(31,32)33/h4-5,8-10,14,22H,2-3,6-7,11-13H2,1H3,(H,34,39)(H,35,40)(H,36,37)
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n/an/a 1.20n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human A549 cells assessed as PGE2-alpha formation preincubated for 60 mins prior to IL-beta stimulation measured after 24 hr...


J Med Chem 59: 5970-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01750
BindingDB Entry DOI: 10.7270/Q2902793
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase-activating protein


(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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Article
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n/an/a 2.5n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Antagonist activity at FLAP in human PMNC assessed as inhibition of A23187-induced LTB4 biosynthesis pre-incubated for 2 mins followed by addition of...


J Med Chem 59: 5970-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01750
BindingDB Entry DOI: 10.7270/Q2902793
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Arachidonate 5-lipoxygenase-activating protein


(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 2.5n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Antagonist activity at FLAP in human PMNC assessed as inhibition of A23187-induced LTB4 biosynthesis pre-incubated for 2 mins followed by addition of...


J Med Chem 59: 5970-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01750
BindingDB Entry DOI: 10.7270/Q2902793
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 12n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human A549 cells assessed as PEG2 formation preincubated for 30 mins followed by recombinant human interleukin 1beta additio...


J Med Chem 59: 5970-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01750
BindingDB Entry DOI: 10.7270/Q2902793
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 12n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human whole blood cells assessed as PEG2 formation by LC/MS analysis


J Med Chem 59: 5970-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01750
BindingDB Entry DOI: 10.7270/Q2902793
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 12n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human whole blood cells assessed as PEG2 formation by LC/MS analysis


J Med Chem 59: 5970-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01750
BindingDB Entry DOI: 10.7270/Q2902793
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 12n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human A549 cells assessed as PEG2 formation preincubated for 30 mins followed by recombinant human interleukin 1beta additio...


J Med Chem 59: 5970-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01750
BindingDB Entry DOI: 10.7270/Q2902793
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
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 8.00E+3n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as 12-HHT formation preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 5...


J Med Chem 59: 5970-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01750
BindingDB Entry DOI: 10.7270/Q2902793
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
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 8.00E+3n/an/an/an/an/an/a



University Jena

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 assessed as 12-HHT formation preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 5...


J Med Chem 59: 5970-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01750
BindingDB Entry DOI: 10.7270/Q2902793
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%