Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50030977   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Prostaglandin E synthase (Homo sapiens (Human))	BDBM31123 (5-hydroxy-1H-benzo[g]indole-3-carboxylate, 11b) Show SMILES CCOC(=O)c1c(Cc2ccccc2Cl)[nH]c2c1cc(O)c1ccccc21 Show InChI InChI=1S/C22H18ClNO3/c1-2-27-22(26)20-16-12-19(25)14-8-4-5-9-15(14)21(16)24-18(20)11-13-7-3-6-10-17(13)23/h3-10,12,24-25H,2,11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM31127 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM31125 (5-hydroxy-1H-benzo[g]indole-3-carboxylate, 11d) Show SMILES CCOC(=O)c1c(Cc2cccc(F)c2)[nH]c2c1cc(O)c1ccccc21 Show InChI InChI=1S/C22H18FNO3/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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM31122 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM31129 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM31121 (5-hydroxy-1H-benzo[g]indole-3-carboxylate, 14) Show SMILES CCOC(=O)c1c(Nc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc21 Show InChI InChI=1S/C21H17ClN2O3/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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM31140 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM31122 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cells assessed as PGE2 production preincubated for 10 mins				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50006805 (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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50304663 (CHEMBL595040 | ethyl 2-(3-chlorobenzyl)-5-hydroxy-...) Show SMILES CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccc(cc21)-c1ccccc1 Show InChI InChI=1S/C28H22ClNO3/c1-2-33-28(32)26-23-16-25(31)21-12-11-19(18-8-4-3-5-9-18)15-22(21)27(23)30-24(26)14-17-7-6-10-20(29)13-17/h3-13,15-16,30-31H,2,14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50304664 (CHEMBL605093 | ethyl 1-(biphenyl-4-yl)-2-(3-chloro...) Show SMILES CCOC(=O)c1c(Cc2cccc(Cl)c2)n(-c2ccc(cc2)-c2ccccc2)c2ccc(O)cc12 Show InChI InChI=1S/C30H24ClNO3/c1-2-35-30(34)29-26-19-25(33)15-16-27(26)32(28(29)18-20-7-6-10-23(31)17-20)24-13-11-22(12-14-24)21-8-4-3-5-9-21/h3-17,19,33H,2,18H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM31124 (5-hydroxy-1H-benzo[g]indole-3-carboxylate, 11c) Show SMILES CCOC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2c1cc(O)c1ccccc21 Show InChI InChI=1S/C22H18ClNO3/c1-2-27-22(26)20-17-12-19(25)15-5-3-4-6-16(15)21(17)24-18(20)11-13-7-9-14(23)10-8-13/h3-10,12,24-25H,2,11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM31121 (5-hydroxy-1H-benzo[g]indole-3-carboxylate, 14) Show SMILES CCOC(=O)c1c(Nc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc21 Show InChI InChI=1S/C21H17ClN2O3/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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cells assessed as PGE2 production preincubated for 10 mins				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM31132 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM31123 (5-hydroxy-1H-benzo[g]indole-3-carboxylate, 11b) Show SMILES CCOC(=O)c1c(Cc2ccccc2Cl)[nH]c2c1cc(O)c1ccccc21 Show InChI InChI=1S/C22H18ClNO3/c1-2-27-22(26)20-16-12-19(25)14-8-4-5-9-15(14)21(16)24-18(20)11-13-7-3-6-10-17(13)23/h3-10,12,24-25H,2,11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.05E+4	n/a	n/a	n/a	n/a	n/a	n/a
Eberhard Karls University Tuebingen Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL1beta induced human A549 cells assessed as PGE2 production preincubated for 10 mins				Bioorg Med Chem 17: 7924-32 (2009) Article DOI: 10.1016/j.bmc.2009.10.025 BindingDB Entry DOI: 10.7270/Q25T3KK7
					More data for this Ligand-Target Pair