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PubMed code 28379698

Compile data set for download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50459845
PNG
(CHEMBL4227437)
Show SMILES COCCn1cc(COc2cccc(Cc3cnc(NC(=O)CSc4nc(C)cc(C)n4)s3)c2)nn1
Show InChI InChI=1S/C24H27N7O3S2/c1-16-9-17(2)27-24(26-16)35-15-22(32)28-23-25-12-21(36-23)11-18-5-4-6-20(10-18)34-14-19-13-31(30-29-19)7-8-33-3/h4-6,9-10,12-13H,7-8,11,14-15H2,1-3H3,(H,25,28,32)
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n/an/a 120n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His10-tagged Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate meas...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50459842
PNG
(CHEMBL4228286)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1
Show InChI InChI=1S/C28H27N7O2S2/c1-19-11-20(2)31-28(30-19)38-18-26(36)32-27-29-14-25(39-27)13-22-9-6-10-24(12-22)37-17-23-16-35(34-33-23)15-21-7-4-3-5-8-21/h3-12,14,16H,13,15,17-18H2,1-2H3,(H,29,32,36)
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n/an/a 160n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His10-tagged Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate meas...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50148782
PNG
(CHEMBL3770049)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccc(Cl)cc34)s2)n1
Show InChI InChI=1S/C22H19ClN4OS2/c1-13-8-14(2)26-22(25-13)29-12-20(28)27-21-24-11-18(30-21)9-16-5-3-4-15-6-7-17(23)10-19(15)16/h3-8,10-11H,9,12H2,1-2H3,(H,24,27,28)
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n/an/a 180n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His10-tagged Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate meas...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50459841
PNG
(CHEMBL4225467)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCCCNC(=O)COc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)c3)s2)n1
Show InChI InChI=1S/C40H40N10O8S2/c1-23-15-24(2)44-40(43-23)59-22-34(53)46-39-42-18-28(60-39)17-25-7-5-8-27(16-25)57-20-26-19-49(48-47-26)14-4-3-13-41-33(52)21-58-31-10-6-9-29-35(31)38(56)50(37(29)55)30-11-12-32(51)45-36(30)54/h5-10,15-16,18-19,30H,3-4,11-14,17,20-22H2,1-2H3,(H,41,52)(H,42,46,53)(H,45,51,54)
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n/an/a 250n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His10-tagged Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate meas...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50459843
PNG
(CHEMBL4225505)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC5SCC6NC(=O)NC56)nn4)c3)s2)n1
Show InChI InChI=1S/C55H84N10O15S3/c1-42-34-43(2)59-55(58-42)82-41-51(67)61-54-57-37-47(83-54)36-44-6-5-7-46(35-44)80-39-45-38-65(64-63-45)11-13-70-15-17-72-19-21-74-23-25-76-27-29-78-31-33-79-32-30-77-28-26-75-24-22-73-20-18-71-16-14-69-12-10-56-50(66)9-4-3-8-49-52-48(40-81-49)60-53(68)62-52/h5-7,34-35,37-38,48-49,52H,3-4,8-33,36,39-41H2,1-2H3,(H,56,66)(H,57,61,67)(H2,60,62,68)
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n/an/a 310n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His10-tagged Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate meas...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50148781
PNG
(CHEMBL3770903)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
Show InChI InChI=1S/C22H20N4OS2/c1-14-10-15(2)25-22(24-14)28-13-20(27)26-21-23-12-18(29-21)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-10,12H,11,13H2,1-2H3,(H,23,26,27)
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n/an/a 440n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His10-tagged Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate meas...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50459844
PNG
(CHEMBL4227975)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCC#C)c3)s2)n1
Show InChI InChI=1S/C21H20N4O2S2/c1-4-8-27-17-7-5-6-16(10-17)11-18-12-22-20(29-18)25-19(26)13-28-21-23-14(2)9-15(3)24-21/h1,5-7,9-10,12H,8,11,13H2,2-3H3,(H,22,25,26)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His10-tagged Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate meas...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50148776
PNG
(CHEMBL3769988)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1
Show InChI InChI=1S/C18H18N4OS2/c1-12-8-13(2)21-18(20-12)24-11-16(23)22-17-19-10-15(25-17)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,19,22,23)
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n/an/a 3.75E+3n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His10-tagged Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate meas...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50148781
PNG
(CHEMBL3770903)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
Show InChI InChI=1S/C22H20N4OS2/c1-14-10-15(2)25-22(24-14)28-13-20(27)26-21-23-12-18(29-21)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-10,12H,11,13H2,1-2H3,(H,23,26,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluor...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3, mitochondrial


(Homo sapiens (Human))		BDBM50148776
PNG
(CHEMBL3769988)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1
Show InChI InChI=1S/C18H18N4OS2/c1-12-8-13(2)21-18(20-12)24-11-16(23)22-17-19-10-15(25-17)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,19,22,23)
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University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His10-tagged Sirt3 (118 to 395 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate mea...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50148776
PNG
(CHEMBL3769988)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1
Show InChI InChI=1S/C18H18N4OS2/c1-12-8-13(2)21-18(20-12)24-11-16(23)22-17-19-10-15(25-17)9-14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3,(H,19,22,23)
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University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluor...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50459842
PNG
(CHEMBL4228286)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1
Show InChI InChI=1S/C28H27N7O2S2/c1-19-11-20(2)31-28(30-19)38-18-26(36)32-27-29-14-25(39-27)13-22-9-6-10-24(12-22)37-17-23-16-35(34-33-23)15-21-7-4-3-5-8-21/h3-12,14,16H,13,15,17-18H2,1-2H3,(H,29,32,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluor...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3, mitochondrial


(Homo sapiens (Human))		BDBM50459841
PNG
(CHEMBL4225467)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCCCNC(=O)COc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)c3)s2)n1
Show InChI InChI=1S/C40H40N10O8S2/c1-23-15-24(2)44-40(43-23)59-22-34(53)46-39-42-18-28(60-39)17-25-7-5-8-27(16-25)57-20-26-19-49(48-47-26)14-4-3-13-41-33(52)21-58-31-10-6-9-29-35(31)38(56)50(37(29)55)30-11-12-32(51)45-36(30)54/h5-10,15-16,18-19,30H,3-4,11-14,17,20-22H2,1-2H3,(H,41,52)(H,42,46,53)(H,45,51,54)
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University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His10-tagged Sirt3 (118 to 395 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate mea...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50459841
PNG
(CHEMBL4225467)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCCCNC(=O)COc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)c3)s2)n1
Show InChI InChI=1S/C40H40N10O8S2/c1-23-15-24(2)44-40(43-23)59-22-34(53)46-39-42-18-28(60-39)17-25-7-5-8-27(16-25)57-20-26-19-49(48-47-26)14-4-3-13-41-33(52)21-58-31-10-6-9-29-35(31)38(56)50(37(29)55)30-11-12-32(51)45-36(30)54/h5-10,15-16,18-19,30H,3-4,11-14,17,20-22H2,1-2H3,(H,41,52)(H,42,46,53)(H,45,51,54)
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University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluor...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3, mitochondrial


(Homo sapiens (Human))		BDBM50459845
PNG
(CHEMBL4227437)
Show SMILES COCCn1cc(COc2cccc(Cc3cnc(NC(=O)CSc4nc(C)cc(C)n4)s3)c2)nn1
Show InChI InChI=1S/C24H27N7O3S2/c1-16-9-17(2)27-24(26-16)35-15-22(32)28-23-25-12-21(36-23)11-18-5-4-6-20(10-18)34-14-19-13-31(30-29-19)7-8-33-3/h4-6,9-10,12-13H,7-8,11,14-15H2,1-3H3,(H,25,28,32)
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University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His10-tagged Sirt3 (118 to 395 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate mea...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50459845
PNG
(CHEMBL4227437)
Show SMILES COCCn1cc(COc2cccc(Cc3cnc(NC(=O)CSc4nc(C)cc(C)n4)s3)c2)nn1
Show InChI InChI=1S/C24H27N7O3S2/c1-16-9-17(2)27-24(26-16)35-15-22(32)28-23-25-12-21(36-23)11-18-5-4-6-20(10-18)34-14-19-13-31(30-29-19)7-8-33-3/h4-6,9-10,12-13H,7-8,11,14-15H2,1-3H3,(H,25,28,32)
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n/an/a 1.00E+5n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluor...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50459844
PNG
(CHEMBL4227975)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCC#C)c3)s2)n1
Show InChI InChI=1S/C21H20N4O2S2/c1-4-8-27-17-7-5-6-16(10-17)11-18-12-22-20(29-18)25-19(26)13-28-21-23-14(2)9-15(3)24-21/h1,5-7,9-10,12H,8,11,13H2,2-3H3,(H,22,25,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluor...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50459843
PNG
(CHEMBL4225505)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC5SCC6NC(=O)NC56)nn4)c3)s2)n1
Show InChI InChI=1S/C55H84N10O15S3/c1-42-34-43(2)59-55(58-42)82-41-51(67)61-54-57-37-47(83-54)36-44-6-5-7-46(35-44)80-39-45-38-65(64-63-45)11-13-70-15-17-72-19-21-74-23-25-76-27-29-78-31-33-79-32-30-77-28-26-75-24-22-73-20-18-71-16-14-69-12-10-56-50(66)9-4-3-8-49-52-48(40-81-49)60-53(68)62-52/h5-7,34-35,37-38,48-49,52H,3-4,8-33,36,39-41H2,1-2H3,(H,56,66)(H,57,61,67)(H2,60,62,68)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluor...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3, mitochondrial


(Homo sapiens (Human))		BDBM50148781
PNG
(CHEMBL3770903)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
Show InChI InChI=1S/C22H20N4OS2/c1-14-10-15(2)25-22(24-14)28-13-20(27)26-21-23-12-18(29-21)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-10,12H,11,13H2,1-2H3,(H,23,26,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His10-tagged Sirt3 (118 to 395 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate mea...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3, mitochondrial


(Homo sapiens (Human))		BDBM50459842
PNG
(CHEMBL4228286)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1
Show InChI InChI=1S/C28H27N7O2S2/c1-19-11-20(2)31-28(30-19)38-18-26(36)32-27-29-14-25(39-27)13-22-9-6-10-24(12-22)37-17-23-16-35(34-33-23)15-21-7-4-3-5-8-21/h3-12,14,16H,13,15,17-18H2,1-2H3,(H,29,32,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His10-tagged Sirt3 (118 to 395 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate mea...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3, mitochondrial


(Homo sapiens (Human))		BDBM50459843
PNG
(CHEMBL4225505)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC5SCC6NC(=O)NC56)nn4)c3)s2)n1
Show InChI InChI=1S/C55H84N10O15S3/c1-42-34-43(2)59-55(58-42)82-41-51(67)61-54-57-37-47(83-54)36-44-6-5-7-46(35-44)80-39-45-38-65(64-63-45)11-13-70-15-17-72-19-21-74-23-25-76-27-29-78-31-33-79-32-30-77-28-26-75-24-22-73-20-18-71-16-14-69-12-10-56-50(66)9-4-3-8-49-52-48(40-81-49)60-53(68)62-52/h5-7,34-35,37-38,48-49,52H,3-4,8-33,36,39-41H2,1-2H3,(H,56,66)(H,57,61,67)(H2,60,62,68)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His10-tagged Sirt3 (118 to 395 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate mea...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50148782
PNG
(CHEMBL3770049)
Show SMILES Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccc(Cl)cc34)s2)n1
Show InChI InChI=1S/C22H19ClN4OS2/c1-13-8-14(2)26-22(25-13)29-12-20(28)27-21-24-11-18(30-21)9-16-5-3-4-15-6-7-17(23)10-19(15)16/h3-8,10-11H,9,12H2,1-2H3,(H,24,27,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Freiburg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluor...

J Med Chem 61: 482-491 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01872
BindingDB Entry DOI: 10.7270/Q24B33Z7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%