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PubMed code 31345747

Compile data set for download or QSAR
Found 29 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 G/H synthase 2


(Homo sapiens (Human))		BDBM50522052
PNG
(CHEMBL4528376)
Show SMILES Cc1c2C(=O)N(CN3CCN(CC3)c3ccccc3)C(=O)c2c(C)n1-c1ccccc1
Show InChI InChI=1S/C25H26N4O2/c1-18-22-23(19(2)29(18)21-11-7-4-8-12-21)25(31)28(24(22)30)17-26-13-15-27(16-14-26)20-9-5-3-6-10-20/h3-12H,13-17H2,1-2H3
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n/an/a 4.25E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50522041
PNG
(CHEMBL4537150)
Show SMILES CCOc1ccccc1N1CCN(CN2C(=O)c3c(C)n(c(C)c3C2=O)-c2ccccc2)CC1
Show InChI InChI=1S/C27H30N4O3/c1-4-34-23-13-9-8-12-22(23)29-16-14-28(15-17-29)18-30-26(32)24-19(2)31(20(3)25(24)27(30)33)21-10-6-5-7-11-21/h5-13H,4,14-18H2,1-3H3
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n/an/a 4.27E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50522047
PNG
(CHEMBL4460882)
Show SMILES CCCCn1c(C)c2C(=O)N(CN3CCN(CC3)S(C)(=O)=O)C(=O)c2c1C
Show InChI InChI=1S/C18H28N4O4S/c1-5-6-7-21-13(2)15-16(14(21)3)18(24)22(17(15)23)12-19-8-10-20(11-9-19)27(4,25)26/h5-12H2,1-4H3
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n/an/a 4.30E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50522046
PNG
(CHEMBL4475138)
Show SMILES Cc1c2C(=O)N(CN3CCN(CC3)S(C)(=O)=O)C(=O)c2c(C)n1-c1ccccc1
Show InChI InChI=1S/C20H24N4O4S/c1-14-17-18(15(2)24(14)16-7-5-4-6-8-16)20(26)23(19(17)25)13-21-9-11-22(12-10-21)29(3,27)28/h4-8H,9-13H2,1-3H3
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n/an/a 4.38E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50522042
PNG
(CHEMBL4537499)
Show SMILES Cc1c2C(=O)N(CN3CCN(CC3)c3ccccc3)C(=O)c2c(C)n1-c1cccc(Cl)c1
Show InChI InChI=1S/C25H25ClN4O2/c1-17-22-23(18(2)30(17)21-10-6-7-19(26)15-21)25(32)29(24(22)31)16-27-11-13-28(14-12-27)20-8-4-3-5-9-20/h3-10,15H,11-14,16H2,1-2H3
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n/an/a 4.39E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50522044
PNG
(CHEMBL4473089)
Show SMILES CCCCn1c(C)c2C(=O)N(CN3CCN(CC3)c3ccccc3F)C(=O)c2c1C
Show InChI InChI=1S/C23H29FN4O2/c1-4-5-10-27-16(2)20-21(17(27)3)23(30)28(22(20)29)15-25-11-13-26(14-12-25)19-9-7-6-8-18(19)24/h6-9H,4-5,10-15H2,1-3H3
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n/an/a 4.40E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50522051
PNG
(CHEMBL4456451)
Show SMILES Cc1c2C(=O)N(CN3CCN(CC3)S(C)(=O)=O)C(=O)c2c(C)n1-c1cccc(Cl)c1
Show InChI InChI=1S/C20H23ClN4O4S/c1-13-17-18(14(2)25(13)16-6-4-5-15(21)11-16)20(27)24(19(17)26)12-22-7-9-23(10-8-22)30(3,28)29/h4-6,11H,7-10,12H2,1-3H3
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n/an/a 4.41E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50522043
PNG
(CHEMBL4449466)
Show SMILES CCCCn1c(C)c2C(=O)N(CN3CCN(CC3)c3ccccc3)C(=O)c2c1C
Show InChI InChI=1S/C23H30N4O2/c1-4-5-11-26-17(2)20-21(18(26)3)23(29)27(22(20)28)16-24-12-14-25(15-13-24)19-9-7-6-8-10-19/h6-10H,4-5,11-16H2,1-3H3
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n/an/a 4.45E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50522045
PNG
(CHEMBL4528653)
Show SMILES CCCCn1c(C)c2C(=O)N(CN3CCN(CC3)c3ccccc3OC)C(=O)c2c1C
Show InChI InChI=1S/C24H32N4O3/c1-5-6-11-27-17(2)21-22(18(27)3)24(30)28(23(21)29)16-25-12-14-26(15-13-25)19-9-7-8-10-20(19)31-4/h7-10H,5-6,11-16H2,1-4H3
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n/an/a 4.45E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50522040
PNG
(CHEMBL4576297)
Show SMILES CCCCn1c(C)c2C(=O)N(CN3CCN(CC3)c3ccccc3Cl)C(=O)c2c1C
Show InChI InChI=1S/C23H29ClN4O2/c1-4-5-10-27-16(2)20-21(17(27)3)23(30)28(22(20)29)15-25-11-13-26(14-12-25)19-9-7-6-8-18(19)24/h6-9H,4-5,10-15H2,1-3H3
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n/an/a 4.49E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50522050
PNG
(CHEMBL4559732)
Show SMILES Cc1c2C(=O)N(CN3CCN(CC3)c3ccccc3F)C(=O)c2c(C)n1-c1cccc(Cl)c1
Show InChI InChI=1S/C25H24ClFN4O2/c1-16-22-23(17(2)31(16)19-7-5-6-18(26)14-19)25(33)30(24(22)32)15-28-10-12-29(13-11-28)21-9-4-3-8-20(21)27/h3-9,14H,10-13,15H2,1-2H3
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n/an/a 4.49E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50522049
PNG
(CHEMBL4471677)
Show SMILES CCCCn1c(C)c2C(=O)N(CN3CCN(CC3)c3ccc(F)cc3F)C(=O)c2c1C
Show InChI InChI=1S/C23H28F2N4O2/c1-4-5-8-28-15(2)20-21(16(28)3)23(31)29(22(20)30)14-26-9-11-27(12-10-26)19-7-6-17(24)13-18(19)25/h6-7,13H,4-5,8-12,14H2,1-3H3
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n/an/a 4.54E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50522053
PNG
(CHEMBL4556356)
Show SMILES COc1ccccc1N1CCN(CN2C(=O)c3c(C)n(c(C)c3C2=O)-c2ccccc2)CC1
Show InChI InChI=1S/C26H28N4O3/c1-18-23-24(19(2)30(18)20-9-5-4-6-10-20)26(32)29(25(23)31)17-27-13-15-28(16-14-27)21-11-7-8-12-22(21)33-3/h4-12H,13-17H2,1-3H3
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n/an/a 4.64E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50522048
PNG
(CHEMBL4546047)
Show SMILES CCCCn1c(C)c2C(=O)N(CN3CCN(CC3)c3ccccc3OCC)C(=O)c2c1C
Show InChI InChI=1S/C25H34N4O3/c1-5-7-12-28-18(3)22-23(19(28)4)25(31)29(24(22)30)17-26-13-15-27(16-14-26)20-10-8-9-11-21(20)32-6-2/h8-11H,5-7,12-17H2,1-4H3
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n/an/a 5.39E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 5.73E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 8.58E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50522053
PNG
(CHEMBL4556356)
Show SMILES COc1ccccc1N1CCN(CN2C(=O)c3c(C)n(c(C)c3C2=O)-c2ccccc2)CC1
Show InChI InChI=1S/C26H28N4O3/c1-18-23-24(19(2)30(18)20-9-5-4-6-10-20)26(32)29(25(23)31)17-27-13-15-28(16-14-27)21-11-7-8-12-22(21)33-3/h4-12H,13-17H2,1-3H3
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n/an/a 9.43E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50522040
PNG
(CHEMBL4576297)
Show SMILES CCCCn1c(C)c2C(=O)N(CN3CCN(CC3)c3ccccc3Cl)C(=O)c2c1C
Show InChI InChI=1S/C23H29ClN4O2/c1-4-5-10-27-16(2)20-21(17(27)3)23(30)28(22(20)29)15-25-11-13-26(14-12-25)19-9-7-6-8-18(19)24/h6-9H,4-5,10-15H2,1-3H3
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n/an/a 9.96E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50522049
PNG
(CHEMBL4471677)
Show SMILES CCCCn1c(C)c2C(=O)N(CN3CCN(CC3)c3ccc(F)cc3F)C(=O)c2c1C
Show InChI InChI=1S/C23H28F2N4O2/c1-4-5-8-28-15(2)20-21(16(28)3)23(31)29(22(20)30)14-26-9-11-27(12-10-26)19-7-6-17(24)13-18(19)25/h6-7,13H,4-5,8-12,14H2,1-3H3
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n/an/a 1.03E+5n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50522050
PNG
(CHEMBL4559732)
Show SMILES Cc1c2C(=O)N(CN3CCN(CC3)c3ccccc3F)C(=O)c2c(C)n1-c1cccc(Cl)c1
Show InChI InChI=1S/C25H24ClFN4O2/c1-16-22-23(17(2)31(16)19-7-5-6-18(26)14-19)25(33)30(24(22)32)15-28-10-12-29(13-11-28)21-9-4-3-8-20(21)27/h3-9,14H,10-13,15H2,1-2H3
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n/an/a 1.04E+5n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50522045
PNG
(CHEMBL4528653)
Show SMILES CCCCn1c(C)c2C(=O)N(CN3CCN(CC3)c3ccccc3OC)C(=O)c2c1C
Show InChI InChI=1S/C24H32N4O3/c1-5-6-11-27-17(2)21-22(18(27)3)24(30)28(23(21)29)16-25-12-14-26(15-13-25)19-9-7-8-10-20(19)31-4/h7-10H,5-6,11-16H2,1-4H3
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n/an/a 1.04E+5n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50522044
PNG
(CHEMBL4473089)
Show SMILES CCCCn1c(C)c2C(=O)N(CN3CCN(CC3)c3ccccc3F)C(=O)c2c1C
Show InChI InChI=1S/C23H29FN4O2/c1-4-5-10-27-16(2)20-21(17(27)3)23(30)28(22(20)29)15-25-11-13-26(14-12-25)19-9-7-6-8-18(19)24/h6-9H,4-5,10-15H2,1-3H3
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n/an/a 1.04E+5n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50522043
PNG
(CHEMBL4449466)
Show SMILES CCCCn1c(C)c2C(=O)N(CN3CCN(CC3)c3ccccc3)C(=O)c2c1C
Show InChI InChI=1S/C23H30N4O2/c1-4-5-11-26-17(2)20-21(18(26)3)23(29)27(22(20)28)16-24-12-14-25(15-13-24)19-9-7-6-8-10-19/h6-10H,4-5,11-16H2,1-3H3
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n/an/a 1.24E+5n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50522052
PNG
(CHEMBL4528376)
Show SMILES Cc1c2C(=O)N(CN3CCN(CC3)c3ccccc3)C(=O)c2c(C)n1-c1ccccc1
Show InChI InChI=1S/C25H26N4O2/c1-18-22-23(19(2)29(18)21-11-7-4-8-12-21)25(31)28(24(22)30)17-26-13-15-27(16-14-26)20-9-5-3-6-10-20/h3-12H,13-17H2,1-2H3
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n/an/a 1.30E+5n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50522042
PNG
(CHEMBL4537499)
Show SMILES Cc1c2C(=O)N(CN3CCN(CC3)c3ccccc3)C(=O)c2c(C)n1-c1cccc(Cl)c1
Show InChI InChI=1S/C25H25ClN4O2/c1-17-22-23(18(2)30(17)21-10-6-7-19(26)15-21)25(32)29(24(22)31)16-27-11-13-28(14-12-27)20-8-4-3-5-9-20/h3-10,15H,11-14,16H2,1-2H3
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n/an/a 1.32E+5n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50522046
PNG
(CHEMBL4475138)
Show SMILES Cc1c2C(=O)N(CN3CCN(CC3)S(C)(=O)=O)C(=O)c2c(C)n1-c1ccccc1
Show InChI InChI=1S/C20H24N4O4S/c1-14-17-18(15(2)24(14)16-7-5-4-6-8-16)20(26)23(19(17)25)13-21-9-11-22(12-10-21)29(3,27)28/h4-8H,9-13H2,1-3H3
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n/an/a 1.42E+5n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50522041
PNG
(CHEMBL4537150)
Show SMILES CCOc1ccccc1N1CCN(CN2C(=O)c3c(C)n(c(C)c3C2=O)-c2ccccc2)CC1
Show InChI InChI=1S/C27H30N4O3/c1-4-34-23-13-9-8-12-22(23)29-16-14-28(15-17-29)18-30-26(32)24-19(2)31(20(3)25(24)27(30)33)21-10-6-5-7-11-21/h5-13H,4,14-18H2,1-3H3
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n/an/a 1.55E+5n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50522047
PNG
(CHEMBL4460882)
Show SMILES CCCCn1c(C)c2C(=O)N(CN3CCN(CC3)S(C)(=O)=O)C(=O)c2c1C
Show InChI InChI=1S/C18H28N4O4S/c1-5-6-7-21-13(2)15-16(14(21)3)18(24)22(17(15)23)12-19-8-10-20(11-9-19)27(4,25)26/h5-12H2,1-4H3
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n/an/a 1.66E+5n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50522051
PNG
(CHEMBL4456451)
Show SMILES Cc1c2C(=O)N(CN3CCN(CC3)S(C)(=O)=O)C(=O)c2c(C)n1-c1cccc(Cl)c1
Show InChI InChI=1S/C20H23ClN4O4S/c1-13-17-18(14(2)25(13)16-6-4-5-15(21)11-16)20(27)24(19(17)26)12-22-7-9-23(10-8-22)30(3,28)29/h4-6,11H,7-10,12H2,1-3H3
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n/an/a 1.81E+5n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay

Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%