Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50048123   

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
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50205342 (CHEMBL3962296) Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(CCCC(O)=O)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12 Show InChI InChI=1S/C30H32N2O8S2/c1-3-39-22-12-16-24(17-13-22)41(35,36)31-28-20-21(8-7-11-29(33)34)30(27-10-6-5-9-26(27)28)32-42(37,38)25-18-14-23(15-19-25)40-4-2/h5-6,9-10,12-20,31-32H,3-4,7-8,11H2,1-2H3,(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Keio University Curated by ChEMBL					Assay Description Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...				Bioorg Med Chem Lett 26: 5956-5959 (2016) Article DOI: 10.1016/j.bmcl.2016.10.083 BindingDB Entry DOI: 10.7270/Q2PC34CB
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50205336 (CHEMBL3925906) Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(SCC(O)=O)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12 Show InChI InChI=1S/C28H28N2O8S3/c1-3-37-19-9-13-21(14-10-19)40(33,34)29-25-17-26(39-18-27(31)32)28(24-8-6-5-7-23(24)25)30-41(35,36)22-15-11-20(12-16-22)38-4-2/h5-17,29-30H,3-4,18H2,1-2H3,(H,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL 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
Keio University Curated by ChEMBL					Assay Description Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...				Bioorg Med Chem Lett 26: 5956-5959 (2016) Article DOI: 10.1016/j.bmcl.2016.10.083 BindingDB Entry DOI: 10.7270/Q2PC34CB
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50205341 (CHEMBL3928944) Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(CCC(O)=O)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12 Show InChI InChI=1S/C29H30N2O8S2/c1-3-38-21-10-14-23(15-11-21)40(34,35)30-27-19-20(9-18-28(32)33)29(26-8-6-5-7-25(26)27)31-41(36,37)24-16-12-22(13-17-24)39-4-2/h5-8,10-17,19,30-31H,3-4,9,18H2,1-2H3,(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Keio University Curated by ChEMBL					Assay Description Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...				Bioorg Med Chem Lett 26: 5956-5959 (2016) Article DOI: 10.1016/j.bmcl.2016.10.083 BindingDB Entry DOI: 10.7270/Q2PC34CB
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50205337 (CHEMBL3906697) Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(CC(O)=O)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12 Show InChI InChI=1S/C28H28N2O8S2/c1-3-37-20-9-13-22(14-10-20)39(33,34)29-26-17-19(18-27(31)32)28(25-8-6-5-7-24(25)26)30-40(35,36)23-15-11-21(12-16-23)38-4-2/h5-17,29-30H,3-4,18H2,1-2H3,(H,31,32)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
Keio University Curated by ChEMBL					Assay Description Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...				Bioorg Med Chem Lett 26: 5956-5959 (2016) Article DOI: 10.1016/j.bmcl.2016.10.083 BindingDB Entry DOI: 10.7270/Q2PC34CB
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50205343 (CHEMBL3953535) Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(SCC(=O)OC)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12 Show InChI InChI=1S/C29H30N2O8S3/c1-4-38-20-10-14-22(15-11-20)41(33,34)30-26-18-27(40-19-28(32)37-3)29(25-9-7-6-8-24(25)26)31-42(35,36)23-16-12-21(13-17-23)39-5-2/h6-18,30-31H,4-5,19H2,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	720	n/a	n/a	n/a	n/a	n/a	n/a
Keio University Curated by ChEMBL					Assay Description Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...				Bioorg Med Chem Lett 26: 5956-5959 (2016) Article DOI: 10.1016/j.bmcl.2016.10.083 BindingDB Entry DOI: 10.7270/Q2PC34CB
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50006931 (CHEMBL2402207) Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12 Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Keio University Curated by ChEMBL					Assay Description Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...				Bioorg Med Chem Lett 26: 5956-5959 (2016) Article DOI: 10.1016/j.bmcl.2016.10.083 BindingDB Entry DOI: 10.7270/Q2PC34CB
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50205339 (CHEMBL3939457) Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12 Show InChI InChI=1S/C26H26N2O6S2/c1-3-33-19-9-13-21(14-10-19)35(29,30)27-25-17-18-26(24-8-6-5-7-23(24)25)28-36(31,32)22-15-11-20(12-16-22)34-4-2/h5-18,27-28H,3-4H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase 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
Keio University Curated by ChEMBL					Assay Description Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...				Bioorg Med Chem Lett 26: 5956-5959 (2016) Article DOI: 10.1016/j.bmcl.2016.10.083 BindingDB Entry DOI: 10.7270/Q2PC34CB
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50205340 (CHEMBL3977467) Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cc(CC(C)=O)c(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12 Show InChI InChI=1S/C27H26N2O7S2/c1-18(30)16-19-17-26(28-37(31,32)22-12-8-20(35-2)9-13-22)24-6-4-5-7-25(24)27(19)29-38(33,34)23-14-10-21(36-3)11-15-23/h4-15,17,28-29H,16H2,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Keio University Curated by ChEMBL					Assay Description Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...				Bioorg Med Chem Lett 26: 5956-5959 (2016) Article DOI: 10.1016/j.bmcl.2016.10.083 BindingDB Entry DOI: 10.7270/Q2PC34CB
					More data for this Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2 (Homo sapiens (Human))	BDBM50205338 (CHEMBL3948237) Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(CC(C)=O)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12 Show InChI InChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	6.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Keio University Curated by ChEMBL					Assay Description Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...				Bioorg Med Chem Lett 26: 5956-5959 (2016) Article DOI: 10.1016/j.bmcl.2016.10.083 BindingDB Entry DOI: 10.7270/Q2PC34CB
					More data for this Ligand-Target Pair