Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50042810   

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))	BDBM50431411 (CHEMBL2348040) Show SMILES CSc1nc2cc(Br)ccc2c2nc([nH]c12)-c1ccccc1Cl Show InChI InChI=1S/C17H11BrClN3S/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)	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	31	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PG...				Bioorg Med Chem 21: 2068-78 (2013) Article DOI: 10.1016/j.bmc.2013.01.018 BindingDB Entry DOI: 10.7270/Q2XW4M55
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50431410 (CHEMBL2348041) Show SMILES CCSc1nc2cc(Br)ccc2c2nc([nH]c12)-c1ccccc1Cl Show InChI InChI=1S/C18H13BrClN3S/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)	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	59	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PG...				Bioorg Med Chem 21: 2068-78 (2013) Article DOI: 10.1016/j.bmc.2013.01.018 BindingDB Entry DOI: 10.7270/Q2XW4M55
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50431412 (CHEMBL2348039) Show SMILES Clc1ccccc1-c1nc2c([nH]1)c(=S)[nH]c1cc(Br)ccc21 Show InChI InChI=1S/C16H9BrClN3S/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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PG...				Bioorg Med Chem 21: 2068-78 (2013) Article DOI: 10.1016/j.bmc.2013.01.018 BindingDB Entry DOI: 10.7270/Q2XW4M55
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50431409 (CHEMBL2348042) Show SMILES Cn1c2cc(Br)ccc2c2nc([nH]c2c1=O)-c1ccccc1Cl Show InChI InChI=1S/C17H11BrClN3O/c1-22-13-8-9(18)6-7-11(13)14-15(17(22)23)21-16(20-14)10-4-2-3-5-12(10)19/h2-8H,1H3,(H,20,21)	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	85	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PG...				Bioorg Med Chem 21: 2068-78 (2013) Article DOI: 10.1016/j.bmc.2013.01.018 BindingDB Entry DOI: 10.7270/Q2XW4M55
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50431408 (CHEMBL2348043) Show SMILES CCn1c2cc(Br)ccc2c2nc([nH]c2c1=O)-c1ccccc1Cl Show InChI InChI=1S/C18H13BrClN3O/c1-2-23-14-9-10(19)7-8-12(14)15-16(18(23)24)22-17(21-15)11-5-3-4-6-13(11)20/h3-9H,2H2,1H3,(H,21,22)	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	106	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PG...				Bioorg Med Chem 21: 2068-78 (2013) Article DOI: 10.1016/j.bmc.2013.01.018 BindingDB Entry DOI: 10.7270/Q2XW4M55
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50431407 (CHEMBL2348044) Show SMILES Clc1ccccc1-c1nc2c([nH]1)c(=O)n(Cc1ccccc1)c1cc(Br)ccc21 Show InChI InChI=1S/C23H15BrClN3O/c24-15-10-11-17-19(12-15)28(13-14-6-2-1-3-7-14)23(29)21-20(17)26-22(27-21)16-8-4-5-9-18(16)25/h1-12H,13H2,(H,26,27)	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	226	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PG...				Bioorg Med Chem 21: 2068-78 (2013) Article DOI: 10.1016/j.bmc.2013.01.018 BindingDB Entry DOI: 10.7270/Q2XW4M55
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50431413 (CHEMBL2348038) Show SMILES CN(C)c1nc2cc(Br)ccc2c2nc([nH]c12)-c1ccccc1Cl Show InChI InChI=1S/C18H14BrClN4/c1-24(2)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,1-2H3,(H,22,23)	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	387	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PG...				Bioorg Med Chem 21: 2068-78 (2013) Article DOI: 10.1016/j.bmc.2013.01.018 BindingDB Entry DOI: 10.7270/Q2XW4M55
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50431414 (CHEMBL2348037) Show SMILES CNc1nc2cc(Br)ccc2c2nc([nH]c12)-c1ccccc1Cl Show InChI InChI=1S/C17H12BrClN4/c1-20-17-15-14(11-7-6-9(18)8-13(11)21-17)22-16(23-15)10-4-2-3-5-12(10)19/h2-8H,1H3,(H,20,21)(H,22,23)	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	631	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PG...				Bioorg Med Chem 21: 2068-78 (2013) Article DOI: 10.1016/j.bmc.2013.01.018 BindingDB Entry DOI: 10.7270/Q2XW4M55
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50431415 (CHEMBL2348036) Show SMILES Nc1nc2cc(Br)ccc2c2nc([nH]c12)-c1ccccc1Cl Show InChI InChI=1S/C16H10BrClN4/c17-8-5-6-10-12(7-8)20-15(19)14-13(10)21-16(22-14)9-3-1-2-4-11(9)18/h1-7H,(H2,19,20)(H,21,22)	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	1.07E+3	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PG...				Bioorg Med Chem 21: 2068-78 (2013) Article DOI: 10.1016/j.bmc.2013.01.018 BindingDB Entry DOI: 10.7270/Q2XW4M55
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50431405 (CHEMBL2348046) Show SMILES Cn1c(nc2c1c(=O)[nH]c1cc(Br)ccc21)-c1ccccc1Cl Show InChI InChI=1S/C17H11BrClN3O/c1-22-15-14(21-16(22)10-4-2-3-5-12(10)19)11-7-6-9(18)8-13(11)20-17(15)23/h2-8H,1H3,(H,20,23)	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	9.81E+3	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PG...				Bioorg Med Chem 21: 2068-78 (2013) Article DOI: 10.1016/j.bmc.2013.01.018 BindingDB Entry DOI: 10.7270/Q2XW4M55
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50431403 (CHEMBL2348048) Show SMILES Cn1c(nc2c1c(=O)n(C)c1cc(Br)ccc21)-c1ccccc1Cl Show InChI InChI=1S/C18H13BrClN3O/c1-22-14-9-10(19)7-8-12(14)15-16(18(22)24)23(2)17(21-15)11-5-3-4-6-13(11)20/h3-9H,1-2H3	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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PG...				Bioorg Med Chem 21: 2068-78 (2013) Article DOI: 10.1016/j.bmc.2013.01.018 BindingDB Entry DOI: 10.7270/Q2XW4M55
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50431406 (CHEMBL2348045) Show SMILES Cn1c(nc2c1c1ccc(Br)cc1[nH]c2=O)-c1ccccc1Cl Show InChI InChI=1S/C17H11BrClN3O/c1-22-15-11-7-6-9(18)8-13(11)20-17(23)14(15)21-16(22)10-4-2-3-5-12(10)19/h2-8H,1H3,(H,20,23)	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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PG...				Bioorg Med Chem 21: 2068-78 (2013) Article DOI: 10.1016/j.bmc.2013.01.018 BindingDB Entry DOI: 10.7270/Q2XW4M55
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50431404 (CHEMBL2348047) Show SMILES Clc1ccccc1-c1nc2c(n1Cc1ccccc1)c(=O)[nH]c1cc(Br)ccc21 Show InChI InChI=1S/C23H15BrClN3O/c24-15-10-11-17-19(12-15)26-23(29)21-20(17)27-22(16-8-4-5-9-18(16)25)28(21)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,26,29)	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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mPGES1 (unknown origin) transfected in HEK293 cells co-expressing COX1 using arachidonic acid as substrate assessed as inhibition of PG...				Bioorg Med Chem 21: 2068-78 (2013) Article DOI: 10.1016/j.bmc.2013.01.018 BindingDB Entry DOI: 10.7270/Q2XW4M55
					More data for this Ligand-Target Pair