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PubMed code 21315612

Compile data set for download or QSAR
Found 17 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-1


(Homo sapiens (Human))		BDBM50346543
PNG
(CHEMBL1797750)
Show SMILES Cc1ccc(cc1)C1CC(=O)Nc2ccc3cc(C)ccc3c12
Show InChI InChI=1S/C21H19NO/c1-13-3-6-15(7-4-13)18-12-20(23)22-19-10-8-16-11-14(2)5-9-17(16)21(18)19/h3-11,18H,12H2,1-2H3,(H,22,23)
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n/an/a 98n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of SIRT1

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM3175
PNG
(3-[1-[3-(Amidinothio)propyl]-3-indolyl]-4-(1-methy...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
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n/an/a 800n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human N-terminally His6-tagged Sirt2 using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50346550
PNG
(CHEMBL270110)
Show SMILES Cc1ccc(cc1)[C@H]1CC(=O)Oc2ccc3cc(C)ccc3c12
Show InChI InChI=1S/C21H18O2/c1-13-3-6-15(7-4-13)18-12-20(22)23-19-10-8-16-11-14(2)5-9-17(16)21(18)19/h3-11,18H,12H2,1-2H3/t18-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of SIRT2

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM3175
PNG
(3-[1-[3-(Amidinothio)propyl]-3-indolyl]-4-(1-methy...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminally GST-tagged Sirt1 expressed in Escherichia coli using ZMAL as substrate after 4 hrs by homogeneous fluore...

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-3, mitochondrial


(Homo sapiens (Human))		BDBM3175
PNG
(3-[1-[3-(Amidinothio)propyl]-3-indolyl]-4-(1-methy...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human C-terminally His6-tagged Sirt3 using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50346546
PNG
(CHEMBL1797926)
Show SMILES [NH3+]CCn1c2ccc(cc2[nH]c1=S)[N+]([O-])=O
Show InChI InChI=1S/C9H10N4O2S/c10-3-4-12-8-2-1-6(13(14)15)5-7(8)11-9(12)16/h1-2,5H,3-4,10H2,(H,11,16)/p+1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human N-terminally His6-tagged Sirt2 using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50346546
PNG
(CHEMBL1797926)
Show SMILES [NH3+]CCn1c2ccc(cc2[nH]c1=S)[N+]([O-])=O
Show InChI InChI=1S/C9H10N4O2S/c10-3-4-12-8-2-1-6(13(14)15)5-7(8)11-9(12)16/h1-2,5H,3-4,10H2,(H,11,16)/p+1
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n/an/a 7.70E+3n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminally GST-tagged Sirt1 expressed in Escherichia coli using ZMAL as substrate after 4 hrs by homogeneous fluore...

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM74978
PNG
(1,3-dihydrobenzo[e]benzimidazole-2-thione | CHEMBL...)
Show SMILES S=c1[nH]c2ccc3ccccc3c2[nH]1
Show InChI InChI=1S/C11H6N2S/c14-11-12-9-6-5-7-3-1-2-4-8(7)10(9)13-11/h1-6H
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n/an/a 9.60E+3n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminally GST-tagged Sirt1 expressed in Escherichia coli using ZMAL as substrate after 4 hrs by homogeneous fluore...

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM74978
PNG
(1,3-dihydrobenzo[e]benzimidazole-2-thione | CHEMBL...)
Show SMILES S=c1[nH]c2ccc3ccccc3c2[nH]1
Show InChI InChI=1S/C11H6N2S/c14-11-12-9-6-5-7-3-1-2-4-8(7)10(9)13-11/h1-6H
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n/an/a 1.00E+4n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human N-terminally His6-tagged Sirt2 using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50346547
PNG
(CHEMBL1797919)
Show SMILES [O-][N+](=O)c1cc2[nH]c(=O)[nH]c2c2ccccc12
Show InChI InChI=1S/C11H7N3O3/c15-11-12-8-5-9(14(16)17)6-3-1-2-4-7(6)10(8)13-11/h1-5H,(H2,12,13,15)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human N-terminally His6-tagged Sirt2 using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50346545
PNG
(CHEMBL1797923)
Show SMILES COc1ccc2[nH]c(=S)[nH]c2n1
Show InChI InChI=1S/C7H7N3OS/c1-11-5-3-2-4-6(9-5)10-7(12)8-4/h2-3H,1H3,(H2,8,9,10,12)
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n/an/a 1.63E+4n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human N-terminally His6-tagged Sirt2 using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50346545
PNG
(CHEMBL1797923)
Show SMILES COc1ccc2[nH]c(=S)[nH]c2n1
Show InChI InChI=1S/C7H7N3OS/c1-11-5-3-2-4-6(9-5)10-7(12)8-4/h2-3H,1H3,(H2,8,9,10,12)
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n/an/a 2.14E+4n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminally GST-tagged Sirt1 expressed in Escherichia coli using ZMAL as substrate after 4 hrs by homogeneous fluore...

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50346548
PNG
(CHEMBL1797922)
Show SMILES Clc1ccc2[nH]c(=S)[nH]c2n1
Show InChI InChI=1S/C6H4ClN3S/c7-4-2-1-3-5(9-4)10-6(11)8-3/h1-2H,(H2,8,9,10,11)
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n/an/a 2.69E+4n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human N-terminally His6-tagged Sirt2 using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50346544
PNG
(CHEMBL1797920)
Show SMILES OC(=O)c1ccc2[nH]c(=S)[nH]c2c1
Show InChI InChI=1S/C8H6N2O2S/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
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n/an/a 2.93E+4n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminally GST-tagged Sirt1 expressed in Escherichia coli using ZMAL as substrate after 4 hrs by homogeneous fluore...

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50346549
PNG
(CHEMBL1797925)
Show SMILES [O-][N+](=O)c1ccc2n(C3CCCCC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C13H15N3O3/c17-13-14-11-8-10(16(18)19)6-7-12(11)15(13)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,17)
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n/an/a 3.44E+4n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human N-terminally His6-tagged Sirt2 using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-2


(Homo sapiens (Human))		BDBM50346544
PNG
(CHEMBL1797920)
Show SMILES OC(=O)c1ccc2[nH]c(=S)[nH]c2c1
Show InChI InChI=1S/C8H6N2O2S/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
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n/an/a 3.83E+4n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human N-terminally His6-tagged Sirt2 using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))		BDBM50346548
PNG
(CHEMBL1797922)
Show SMILES Clc1ccc2[nH]c(=S)[nH]c2n1
Show InChI InChI=1S/C6H4ClN3S/c7-4-2-1-3-5(9-4)10-6(11)8-3/h1-2H,(H2,8,9,10,11)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ernst-Moritz-Arndt-University Greifswald

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminally GST-tagged Sirt1 expressed in Escherichia coli using ZMAL as substrate after 4 hrs by homogeneous fluore...

Bioorg Med Chem 19: 3669-77 (2011)


Article DOI: 10.1016/j.bmc.2011.01.026
BindingDB Entry DOI: 10.7270/Q2XD121S
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%