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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50034341   
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))
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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n/an/a 4.30n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360832
PNG
(CHEMBL1934810)
Show SMILES Clc1ccccc1-c1nc2c([nH]1)c(=O)[nH]c1cc(Br)ccc21
Show InChI InChI=1S/C16H9BrClN3O/c17-8-5-6-10-12(7-8)19-16(22)14-13(10)20-15(21-14)9-3-1-2-4-11(9)18/h1-7H,(H,19,22)(H,20,21)
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n/an/a 9.10n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
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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n/an/a 62n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360831
PNG
(CHEMBL1934809)
Show SMILES CCOc1nc2cc(Br)ccc2c2nc([nH]c12)-c1ccccc1Cl
Show InChI InChI=1S/C18H13BrClN3O/c1-2-24-18-16-15(12-8-7-10(19)9-14(12)21-18)22-17(23-16)11-5-3-4-6-13(11)20/h3-9H,2H2,1H3,(H,22,23)
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n/an/a 108n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360829
PNG
(CHEMBL1934807)
Show SMILES Clc1ccccc1-c1nc2c([nH]1)c(OCc1ccccc1)nc1cc(Br)ccc21
Show InChI InChI=1S/C23H15BrClN3O/c24-15-10-11-17-19(12-15)26-23(29-13-14-6-2-1-3-7-14)21-20(17)27-22(28-21)16-8-4-5-9-18(16)25/h1-12H,13H2,(H,27,28)
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n/an/a 172n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360813
PNG
(CHEMBL1934791)
Show SMILES Clc1ccccc1-c1nc2c(cnc3cc(Br)ccc23)[nH]1
Show InChI InChI=1S/C16H9BrClN3/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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n/an/a 251n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360828
PNG
(CHEMBL1934806)
Show SMILES Clc1ccccc1-c1nc2c([nH]1)c(OC1CCCCC1)nc1cc(Br)ccc21
Show InChI InChI=1S/C22H19BrClN3O/c23-13-10-11-16-18(12-13)25-22(28-14-6-2-1-3-7-14)20-19(16)26-21(27-20)15-8-4-5-9-17(15)24/h4-5,8-12,14H,1-3,6-7H2,(H,26,27)
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n/an/a 306n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360827
PNG
(CHEMBL1934805)
Show SMILES Clc1ccccc1-c1nc2c([nH]1)c(Oc1ccccc1)nc1cc(Br)ccc21
Show InChI InChI=1S/C22H13BrClN3O/c23-13-10-11-16-18(12-13)25-22(28-14-6-2-1-3-7-14)20-19(16)26-21(27-20)15-8-4-5-9-17(15)24/h1-12H,(H,26,27)
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n/an/a 330n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
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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n/an/a 395n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
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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n/an/a 506n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360823
PNG
(CHEMBL1934801)
Show SMILES [O-][N+](=O)c1ccccc1-c1nc2c(cnc3cc(Br)ccc23)[nH]1
Show InChI InChI=1S/C16H9BrN4O2/c17-9-5-6-10-12(7-9)18-8-13-15(10)20-16(19-13)11-3-1-2-4-14(11)21(22)23/h1-8H,(H,19,20)
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n/an/a 669n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360824
PNG
(CHEMBL1934802)
Show SMILES Brc1ccc2c3nc([nH]c3cnc2c1)-c1ccccc1C#N
Show InChI InChI=1S/C17H9BrN4/c18-11-5-6-13-14(7-11)20-9-15-16(13)22-17(21-15)12-4-2-1-3-10(12)8-19/h1-7,9H,(H,21,22)
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n/an/a 687n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
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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n/an/a 859n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360822
PNG
(CHEMBL1934800)
Show SMILES FC(F)(F)c1ccccc1-c1nc2c(cnc3cc(Br)ccc23)[nH]1
Show InChI InChI=1S/C17H9BrF3N3/c18-9-5-6-11-13(7-9)22-8-14-15(11)24-16(23-14)10-3-1-2-4-12(10)17(19,20)21/h1-8H,(H,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
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 1.49E+3n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360826
PNG
(CHEMBL1934804)
Show SMILES Oc1ccccc1-c1nc2c(cnc3cc(Br)ccc23)[nH]1
Show InChI InChI=1S/C16H10BrN3O/c17-9-5-6-10-12(7-9)18-8-13-15(10)20-16(19-13)11-3-1-2-4-14(11)21/h1-8,21H,(H,19,20)
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n/an/a 4.12E+3n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360821
PNG
(CHEMBL1934799)
Show SMILES Brc1ccc2c3nc([nH]c3cnc2c1)-c1ccccc1-c1ccccc1
Show InChI InChI=1S/C22H14BrN3/c23-15-10-11-18-19(12-15)24-13-20-21(18)26-22(25-20)17-9-5-4-8-16(17)14-6-2-1-3-7-14/h1-13H,(H,25,26)
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n/an/a 4.62E+3n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360825
PNG
(CHEMBL1934803)
Show SMILES CN(C)c1ccccc1-c1nc2c(cnc3cc(Br)ccc23)[nH]1
Show InChI InChI=1S/C18H15BrN4/c1-23(2)16-6-4-3-5-13(16)18-21-15-10-20-14-9-11(19)7-8-12(14)17(15)22-18/h3-10H,1-2H3,(H,21,22)
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n/an/a 6.26E+3n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360820
PNG
(CHEMBL1934798)
Show SMILES Fc1ccccc1-c1nc2c(cnc3cc(Br)ccc23)[nH]1
Show InChI InChI=1S/C16H9BrFN3/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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n/an/a 6.97E+3n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360812
PNG
(CHEMBL1934678)
Show SMILES Brc1ccc2c3nc([nH]c3cnc2c1)-c1ccccc1
Show InChI InChI=1S/C16H10BrN3/c17-11-6-7-12-13(8-11)18-9-14-15(12)20-16(19-14)10-4-2-1-3-5-10/h1-9H,(H,19,20)
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n/an/a 9.50E+3n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360815
PNG
(CHEMBL1934793)
Show SMILES Clc1ccc(cc1)-c1nc2c(cnc3cc(Br)ccc23)[nH]1
Show InChI InChI=1S/C16H9BrClN3/c17-10-3-6-12-13(7-10)19-8-14-15(12)21-16(20-14)9-1-4-11(18)5-2-9/h1-8H,(H,20,21)
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UniChem
Article
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n/an/a>1.00E+4n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50360818
PNG
(CHEMBL1934796)
Show SMILES Cc1ccc(cc1)-c1nc2c(cnc3cc(Br)ccc23)[nH]1
Show InChI InChI=1S/C17H12BrN3/c1-10-2-4-11(5-3-10)17-20-15-9-19-14-8-12(18)6-7-13(14)16(15)21-17/h2-9H,1H3,(H,20,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay


Bioorg Med Chem Lett 22: 285-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.015
BindingDB Entry DOI: 10.7270/Q2PR7WFN
More data for this
Ligand-Target Pair