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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin E synthase' and Ligand = 'BDBM50426967'   
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))
BDBM50426967
PNG
(CHEMBL2325079 | PF-4693627)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H29Cl2N3O3/c27-19-6-4-17(5-7-19)21-13-24-23(14-22(21)28)30-26(34-24)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA


Bioorg Med Chem Lett 23: 1114-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.109
BindingDB Entry DOI: 10.7270/Q2FQ9Z0W
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50426967
PNG
(CHEMBL2325079 | PF-4693627)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H29Cl2N3O3/c27-19-6-4-17(5-7-19)21-13-24-23(14-22(21)28)30-26(34-24)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells microsomes assessed as reduction in PGE2 production preincubated for 15 mins f...


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127992
BindingDB Entry DOI: 10.7270/Q20R9T5S
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50426967
PNG
(CHEMBL2325079 | PF-4693627)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H29Cl2N3O3/c27-19-6-4-17(5-7-19)21-13-24-23(14-22(21)28)30-26(34-24)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human mPGES1 by ELISA


Bioorg Med Chem Lett 23: 1120-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.107
BindingDB Entry DOI: 10.7270/Q26W9CDS
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50426967
PNG
(CHEMBL2325079 | PF-4693627)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H29Cl2N3O3/c27-19-6-4-17(5-7-19)21-13-24-23(14-22(21)28)30-26(34-24)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human fetal fibroblast cells assessed as PGF2alpha level after 50 mins by ELISA


Bioorg Med Chem Lett 23: 1114-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.109
BindingDB Entry DOI: 10.7270/Q2FQ9Z0W
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50426967
PNG
(CHEMBL2325079 | PF-4693627)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H29Cl2N3O3/c27-19-6-4-17(5-7-19)21-13-24-23(14-22(21)28)30-26(34-24)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
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n/an/a 109n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA


Bioorg Med Chem Lett 23: 1114-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.109
BindingDB Entry DOI: 10.7270/Q2FQ9Z0W
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50426967
PNG
(CHEMBL2325079 | PF-4693627)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H29Cl2N3O3/c27-19-6-4-17(5-7-19)21-13-24-23(14-22(21)28)30-26(34-24)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 mediated PGE2 production in LPS-stimulated human whole blood by ELISA


Bioorg Med Chem Lett 23: 1120-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.107
BindingDB Entry DOI: 10.7270/Q26W9CDS
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50426967
PNG
(CHEMBL2325079 | PF-4693627)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H29Cl2N3O3/c27-19-6-4-17(5-7-19)21-13-24-23(14-22(21)28)30-26(34-24)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human 1483 cells assessed as eicosanoid level incubated for 15 mins by LC/MS/MS analysis


Bioorg Med Chem Lett 23: 1114-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.109
BindingDB Entry DOI: 10.7270/Q2FQ9Z0W
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50426967
PNG
(CHEMBL2325079 | PF-4693627)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H29Cl2N3O3/c27-19-6-4-17(5-7-19)21-13-24-23(14-22(21)28)30-26(34-24)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
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n/an/a 520n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGE2 production incubated for 24 hrs by EIA


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127992
BindingDB Entry DOI: 10.7270/Q20R9T5S
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50426967
PNG
(CHEMBL2325079 | PF-4693627)
Show SMILES OC[C@H]1CCC[C@@H](C1)NC(=O)C1CCN(CC1)c1nc2cc(Cl)c(cc2o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H29Cl2N3O3/c27-19-6-4-17(5-7-19)21-13-24-23(14-22(21)28)30-26(34-24)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PGDS in human 1483 cells assessed as eicosanoid level incubated for 15 mins by LC/MS/MS analysis


Bioorg Med Chem Lett 23: 1114-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.109
BindingDB Entry DOI: 10.7270/Q2FQ9Z0W
More data for this
Ligand-Target Pair