Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50044843   

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
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50395320 (CHEMBL2164016) Show SMILES CCCCC[C@H]1CC(=O)c2cc(Cl)cc(Br)c2O1 |r| Show InChI InChI=1S/C14H16BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-7,10H,2-5,8H2,1H3/t10-/m0/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Gothenburg Curated by ChEMBL					Assay Description Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay				J Med Chem 57: 9870-88 (2014) Article DOI: 10.1021/jm500930h BindingDB Entry DOI: 10.7270/Q2ST7RG2
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50032645 (CHEMBL3354204) Show SMILES CCCCCC1CC(=O)c2cc(Br)cc(Cl)c2O1 Show InChI InChI=1S/C14H16BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(15)7-12(16)14(11)18-10/h6-7,10H,2-5,8H2,1H3	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Gothenburg Curated by ChEMBL					Assay Description Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay				J Med Chem 57: 9870-88 (2014) Article DOI: 10.1021/jm500930h BindingDB Entry DOI: 10.7270/Q2ST7RG2
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50032636 (CHEMBL3354206) Show SMILES COC(=O)CCCC1CC(=O)c2cc(Cl)cc(Br)c2O1 Show InChI InChI=1S/C14H14BrClO4/c1-19-13(18)4-2-3-9-7-12(17)10-5-8(16)6-11(15)14(10)20-9/h5-6,9H,2-4,7H2,1H3	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Gothenburg Curated by ChEMBL					Assay Description Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay				J Med Chem 57: 9870-88 (2014) Article DOI: 10.1021/jm500930h BindingDB Entry DOI: 10.7270/Q2ST7RG2
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50032635 (CHEMBL3354201) Show SMILES Clc1cc(Br)c2OC(CCc3cccnc3)CC(=O)c2c1 Show InChI InChI=1S/C16H13BrClNO2/c17-14-7-11(18)6-13-15(20)8-12(21-16(13)14)4-3-10-2-1-5-19-9-10/h1-2,5-7,9,12H,3-4,8H2	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Gothenburg Curated by ChEMBL					Assay Description Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay				J Med Chem 57: 9870-88 (2014) Article DOI: 10.1021/jm500930h BindingDB Entry DOI: 10.7270/Q2ST7RG2
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50395314 (CHEMBL2164014) Show SMILES CCCCCC1CC(=O)c2cc(Cl)cc(Br)c2O1 Show InChI InChI=1S/C14H16BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-7,10H,2-5,8H2,1H3	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Gothenburg Curated by ChEMBL					Assay Description Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay				J Med Chem 57: 9870-88 (2014) Article DOI: 10.1021/jm500930h BindingDB Entry DOI: 10.7270/Q2ST7RG2
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50395321 (CHEMBL2164015) Show SMILES CCCCC[C@@H]1CC(=O)c2cc(Cl)cc(Br)c2O1 |r| Show InChI InChI=1S/C14H16BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-7,10H,2-5,8H2,1H3/t10-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Gothenburg Curated by ChEMBL					Assay Description Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay				J Med Chem 57: 9870-88 (2014) Article DOI: 10.1021/jm500930h BindingDB Entry DOI: 10.7270/Q2ST7RG2
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50395316 (CHEMBL2164005) Show SMILES Clc1cc(Br)c2OC(CCc3ccccc3)CC(=O)c2c1 Show InChI InChI=1S/C17H14BrClO2/c18-15-9-12(19)8-14-16(20)10-13(21-17(14)15)7-6-11-4-2-1-3-5-11/h1-5,8-9,13H,6-7,10H2	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Gothenburg Curated by ChEMBL					Assay Description Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay				J Med Chem 57: 9870-88 (2014) Article DOI: 10.1021/jm500930h BindingDB Entry DOI: 10.7270/Q2ST7RG2
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50032638 (CHEMBL3354205) Show SMILES COC(=O)CCC1CC(=O)c2cc(Cl)cc(Br)c2O1 Show InChI InChI=1S/C13H12BrClO4/c1-18-12(17)3-2-8-6-11(16)9-4-7(15)5-10(14)13(9)19-8/h4-5,8H,2-3,6H2,1H3	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Gothenburg Curated by ChEMBL					Assay Description Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay				J Med Chem 57: 9870-88 (2014) Article DOI: 10.1021/jm500930h BindingDB Entry DOI: 10.7270/Q2ST7RG2
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50032646 (CHEMBL3354214) Show SMILES Cc1noc(CCC2CC(=O)c3cc(Cl)cc(Br)c3O2)n1 Show InChI InChI=1S/C14H12BrClN2O3/c1-7-17-13(21-18-7)3-2-9-6-12(19)10-4-8(16)5-11(15)14(10)20-9/h4-5,9H,2-3,6H2,1H3	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.22E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Gothenburg Curated by ChEMBL					Assay Description Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay				J Med Chem 57: 9870-88 (2014) Article DOI: 10.1021/jm500930h BindingDB Entry DOI: 10.7270/Q2ST7RG2
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50032647 (CHEMBL3354221) Show SMILES CC(=O)Nc1c(CCc2ccccc2)oc2c(Br)cc(Cl)cc2c1=O Show InChI InChI=1S/C19H15BrClNO3/c1-11(23)22-17-16(8-7-12-5-3-2-4-6-12)25-19-14(18(17)24)9-13(21)10-15(19)20/h2-6,9-10H,7-8H2,1H3,(H,22,23)	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.87E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Gothenburg Curated by ChEMBL					Assay Description Inhibition of recombinant GST-tagged sirtuin-2 (unknown origin) using KI179 as substrate after 1 hr by fluorescence assay				J Med Chem 57: 9870-88 (2014) Article DOI: 10.1021/jm500930h BindingDB Entry DOI: 10.7270/Q2ST7RG2
					More data for this Ligand-Target Pair