Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50037907   

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))	BDBM50178769 ((+/-)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-c...) Show SMILES NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21 Show InChI InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)	PDB NCI pathway 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	280	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibition of SIRT1				Bioorg Med Chem Lett 17: 2448-51 (2007) Article DOI: 10.1016/j.bmcl.2007.02.023 BindingDB Entry DOI: 10.7270/Q2CR5V53
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50178769 ((+/-)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-c...) Show SMILES NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21 Show InChI InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibition of SIRT2				Bioorg Med Chem Lett 17: 2448-51 (2007) Article DOI: 10.1016/j.bmcl.2007.02.023 BindingDB Entry DOI: 10.7270/Q2CR5V53
					More data for this Ligand-Target Pair				3D Structure (crystal)
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50241186 ((S)-N-(1-(2-(1H-indol-3-yl)ethylamino)-1-oxopropan...) Show SMILES C[C@H](NC(=O)\C=C\c1ccc(O)cc1)C(=O)NCCc1c[nH]c2ccccc12 |r| Show InChI InChI=1S/C22H23N3O3/c1-15(25-21(27)11-8-16-6-9-18(26)10-7-16)22(28)23-13-12-17-14-24-20-5-3-2-4-19(17)20/h2-11,14-15,24,26H,12-13H2,1H3,(H,23,28)(H,25,27)/b11-8+/t15-/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	4.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibition of SIRT2				Bioorg Med Chem Lett 17: 2448-51 (2007) Article DOI: 10.1016/j.bmcl.2007.02.023 BindingDB Entry DOI: 10.7270/Q2CR5V53
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50241185 ((E)-N-(1-(2-(1H-indol-3-yl)ethylamino)-2-methyl-1-...) Show SMILES CC(C)(NC(=O)\C=C\c1ccc(O)cc1)C(=O)NCCc1c[nH]c2ccccc12 Show InChI InChI=1S/C23H25N3O3/c1-23(2,26-21(28)12-9-16-7-10-18(27)11-8-16)22(29)24-14-13-17-15-25-20-6-4-3-5-19(17)20/h3-12,15,25,27H,13-14H2,1-2H3,(H,24,29)(H,26,28)/b12-9+	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	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibition of SIRT2				Bioorg Med Chem Lett 17: 2448-51 (2007) Article DOI: 10.1016/j.bmcl.2007.02.023 BindingDB Entry DOI: 10.7270/Q2CR5V53
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50199445 ((E)-N-(2-(5-fluoro-1H-indol-3-yl)ethyl)-4-(3-(4-(4...) Show SMILES Fc1ccc(COc2ccc(\C=C\C(=O)NC3(CCNCC3)C(=O)NCCc3c[nH]c4ccc(F)cc34)cc2)cc1 Show InChI InChI=1S/C32H32F2N4O3/c33-25-6-1-23(2-7-25)21-41-27-9-3-22(4-10-27)5-12-30(39)38-32(14-17-35-18-15-32)31(40)36-16-13-24-20-37-29-11-8-26(34)19-28(24)29/h1-12,19-20,35,37H,13-18,21H2,(H,36,40)(H,38,39)/b12-5+	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	5.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibition of SIRT2				Bioorg Med Chem Lett 17: 2448-51 (2007) Article DOI: 10.1016/j.bmcl.2007.02.023 BindingDB Entry DOI: 10.7270/Q2CR5V53
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1 (Homo sapiens (Human))	BDBM50241183 ((E)-N-(2-(1H-indol-3-yl)ethyl)-4-(3-(4-(benzyloxy)...) Show SMILES O=C(NC1(CCNCC1)C(=O)NCCc1c[nH]c2ccccc12)\C=C\c1ccc(OCc2ccccc2)cc1 Show InChI InChI=1S/C32H34N4O3/c37-30(15-12-24-10-13-27(14-11-24)39-23-25-6-2-1-3-7-25)36-32(17-20-33-21-18-32)31(38)34-19-16-26-22-35-29-9-5-4-8-28(26)29/h1-15,22,33,35H,16-21,23H2,(H,34,38)(H,36,37)/b15-12+	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	5.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibition of SIRT1				Bioorg Med Chem Lett 17: 2448-51 (2007) Article DOI: 10.1016/j.bmcl.2007.02.023 BindingDB Entry DOI: 10.7270/Q2CR5V53
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50241183 ((E)-N-(2-(1H-indol-3-yl)ethyl)-4-(3-(4-(benzyloxy)...) Show SMILES O=C(NC1(CCNCC1)C(=O)NCCc1c[nH]c2ccccc12)\C=C\c1ccc(OCc2ccccc2)cc1 Show InChI InChI=1S/C32H34N4O3/c37-30(15-12-24-10-13-27(14-11-24)39-23-25-6-2-1-3-7-25)36-32(17-20-33-21-18-32)31(38)34-19-16-26-22-35-29-9-5-4-8-28(26)29/h1-15,22,33,35H,16-21,23H2,(H,34,38)(H,36,37)/b15-12+	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	6.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibition of SIRT2				Bioorg Med Chem Lett 17: 2448-51 (2007) Article DOI: 10.1016/j.bmcl.2007.02.023 BindingDB Entry DOI: 10.7270/Q2CR5V53
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1 (Homo sapiens (Human))	BDBM50199445 ((E)-N-(2-(5-fluoro-1H-indol-3-yl)ethyl)-4-(3-(4-(4...) Show SMILES Fc1ccc(COc2ccc(\C=C\C(=O)NC3(CCNCC3)C(=O)NCCc3c[nH]c4ccc(F)cc34)cc2)cc1 Show InChI InChI=1S/C32H32F2N4O3/c33-25-6-1-23(2-7-25)21-41-27-9-3-22(4-10-27)5-12-30(39)38-32(14-17-35-18-15-32)31(40)36-16-13-24-20-37-29-11-8-26(34)19-28(24)29/h1-12,19-20,35,37H,13-18,21H2,(H,36,40)(H,38,39)/b12-5+	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	7.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibition of SIRT1				Bioorg Med Chem Lett 17: 2448-51 (2007) Article DOI: 10.1016/j.bmcl.2007.02.023 BindingDB Entry DOI: 10.7270/Q2CR5V53
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50241187 ((E)-N-(1-(2-(5-fluoro-1H-indol-3-yl)ethylamino)-2-...) Show SMILES CC(C)(NC(=O)\C=C\c1ccc(O)cc1)C(=O)NCCc1c[nH]c2ccc(F)cc12 Show InChI InChI=1S/C23H24FN3O3/c1-23(2,27-21(29)10-5-15-3-7-18(28)8-4-15)22(30)25-12-11-16-14-26-20-9-6-17(24)13-19(16)20/h3-10,13-14,26,28H,11-12H2,1-2H3,(H,25,30)(H,27,29)/b10-5+	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	8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibition of SIRT2				Bioorg Med Chem Lett 17: 2448-51 (2007) Article DOI: 10.1016/j.bmcl.2007.02.023 BindingDB Entry DOI: 10.7270/Q2CR5V53
					More data for this Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2 (Homo sapiens (Human))	BDBM50241184 ((E)-N-(1-(2-(1H-indol-3-yl)ethylamino)-2-methyl-1-...) Show SMILES COc1ccc(\C=C\C(=O)NC(C)(C)C(=O)NCCc2c[nH]c3ccccc23)cc1 Show InChI InChI=1S/C24H27N3O3/c1-24(2,27-22(28)13-10-17-8-11-19(30-3)12-9-17)23(29)25-15-14-18-16-26-21-7-5-4-6-20(18)21/h4-13,16,26H,14-15H2,1-3H3,(H,25,29)(H,27,28)/b13-10+	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	9.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibition of SIRT2				Bioorg Med Chem Lett 17: 2448-51 (2007) Article DOI: 10.1016/j.bmcl.2007.02.023 BindingDB Entry DOI: 10.7270/Q2CR5V53
					More data for this Ligand-Target Pair