Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50043332   

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-1 (Homo sapiens (Human))	BDBM50439469 (CHEMBL2417696) Show SMILES CC(=S)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1 |r| Show InChI InChI=1S/C29H36N4O6S/c1-20(40)30-15-9-8-14-24(27(36)31-17-26(35)22-12-6-3-7-13-22)32-28(37)25-16-23(34)18-33(25)29(38)39-19-21-10-4-2-5-11-21/h2-7,10-13,23-25,34H,8-9,14-19H2,1H3,(H,30,40)(H,31,36)(H,32,37)/t23-,24+,25+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged SIRT1 using KI177 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by ...				J Med Chem 56: 6681-95 (2013) Article DOI: 10.1021/jm400438k BindingDB Entry DOI: 10.7270/Q2H41SVR
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1 (Homo sapiens (Human))	BDBM50439468 (CHEMBL2417682) Show SMILES COc1ccc(cc1)C(=O)CNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C25H31N3O5S/c1-18(34)26-15-7-6-10-22(28-25(31)33-17-19-8-4-3-5-9-19)24(30)27-16-23(29)20-11-13-21(32-2)14-12-20/h3-5,8-9,11-14,22H,6-7,10,15-17H2,1-2H3,(H,26,34)(H,27,30)(H,28,31)/t22-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	890	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged SIRT1 using KI177 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by ...				J Med Chem 56: 6681-95 (2013) Article DOI: 10.1021/jm400438k BindingDB Entry DOI: 10.7270/Q2H41SVR
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50439469 (CHEMBL2417696) Show SMILES CC(=S)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1 |r| Show InChI InChI=1S/C29H36N4O6S/c1-20(40)30-15-9-8-14-24(27(36)31-17-26(35)22-12-6-3-7-13-22)32-28(37)25-16-23(34)18-33(25)29(38)39-19-21-10-4-2-5-11-21/h2-7,10-13,23-25,34H,8-9,14-19H2,1H3,(H,30,40)(H,31,36)(H,32,37)/t23-,24+,25+/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged SIRT2 using KI179 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by ...				J Med Chem 56: 6681-95 (2013) Article DOI: 10.1021/jm400438k BindingDB Entry DOI: 10.7270/Q2H41SVR
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50439468 (CHEMBL2417682) Show SMILES COc1ccc(cc1)C(=O)CNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C25H31N3O5S/c1-18(34)26-15-7-6-10-22(28-25(31)33-17-19-8-4-3-5-9-19)24(30)27-16-23(29)20-11-13-21(32-2)14-12-20/h3-5,8-9,11-14,22H,6-7,10,15-17H2,1-2H3,(H,26,34)(H,27,30)(H,28,31)/t22-/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	2.53E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged SIRT2 using KI179 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by ...				J Med Chem 56: 6681-95 (2013) Article DOI: 10.1021/jm400438k BindingDB Entry DOI: 10.7270/Q2H41SVR
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Homo sapiens (Human))	BDBM50439469 (CHEMBL2417696) Show SMILES CC(=S)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1 |r| Show InChI InChI=1S/C29H36N4O6S/c1-20(40)30-15-9-8-14-24(27(36)31-17-26(35)22-12-6-3-7-13-22)32-28(37)25-16-23(34)18-33(25)29(38)39-19-21-10-4-2-5-11-21/h2-7,10-13,23-25,34H,8-9,14-19H2,1H3,(H,30,40)(H,31,36)(H,32,37)/t23-,24+,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.89E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged SIRT3 using KI179 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by ...				J Med Chem 56: 6681-95 (2013) Article DOI: 10.1021/jm400438k BindingDB Entry DOI: 10.7270/Q2H41SVR
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1 (Homo sapiens (Human))	BDBM50439467 (CHEMBL2417685) Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc3ccccc3)c2c1 |r| Show InChI InChI=1S/C27H34N4O4S/c1-19(36)28-14-7-6-10-25(31-27(33)35-18-20-8-4-3-5-9-20)26(32)29-15-13-21-17-30-24-12-11-22(34-2)16-23(21)24/h3-5,8-9,11-12,16-17,25,30H,6-7,10,13-15,18H2,1-2H3,(H,28,36)(H,29,32)(H,31,33)/t25-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.98E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged SIRT1 using KI177 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by ...				J Med Chem 56: 6681-95 (2013) Article DOI: 10.1021/jm400438k BindingDB Entry DOI: 10.7270/Q2H41SVR
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Homo sapiens (Human))	BDBM50439468 (CHEMBL2417682) Show SMILES COc1ccc(cc1)C(=O)CNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C25H31N3O5S/c1-18(34)26-15-7-6-10-22(28-25(31)33-17-19-8-4-3-5-9-19)24(30)27-16-23(29)20-11-13-21(32-2)14-12-20/h3-5,8-9,11-14,22H,6-7,10,15-17H2,1-2H3,(H,26,34)(H,27,30)(H,28,31)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.35E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged SIRT3 using KI179 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by ...				J Med Chem 56: 6681-95 (2013) Article DOI: 10.1021/jm400438k BindingDB Entry DOI: 10.7270/Q2H41SVR
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50439467 (CHEMBL2417685) Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc3ccccc3)c2c1 |r| Show InChI InChI=1S/C27H34N4O4S/c1-19(36)28-14-7-6-10-25(31-27(33)35-18-20-8-4-3-5-9-20)26(32)29-15-13-21-17-30-24-12-11-22(34-2)16-23(21)24/h3-5,8-9,11-12,16-17,25,30H,6-7,10,13-15,18H2,1-2H3,(H,28,36)(H,29,32)(H,31,33)/t25-/m0/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.58E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged SIRT2 using KI179 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by ...				J Med Chem 56: 6681-95 (2013) Article DOI: 10.1021/jm400438k BindingDB Entry DOI: 10.7270/Q2H41SVR
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Homo sapiens (Human))	BDBM50439467 (CHEMBL2417685) Show SMILES COc1ccc2[nH]cc(CCNC(=O)[C@H](CCCCNC(C)=S)NC(=O)OCc3ccccc3)c2c1 |r| Show InChI InChI=1S/C27H34N4O4S/c1-19(36)28-14-7-6-10-25(31-27(33)35-18-20-8-4-3-5-9-20)26(32)29-15-13-21-17-30-24-12-11-22(34-2)16-23(21)24/h3-5,8-9,11-12,16-17,25,30H,6-7,10,13-15,18H2,1-2H3,(H,28,36)(H,29,32)(H,31,33)/t25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.94E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Eastern Finland Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged SIRT3 using KI179 as substrate preincubated for 5 mins followed by enzyme addition measured after 1 hr by ...				J Med Chem 56: 6681-95 (2013) Article DOI: 10.1021/jm400438k BindingDB Entry DOI: 10.7270/Q2H41SVR
					More data for this Ligand-Target Pair