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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'NAD-dependent protein deacetylase sirtuin-1' and Ligand = 'BDBM29040'   
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))
BDBM29040
PNG
(cambinol)
Show SMILES Oc1ccc2ccccc2c1Cc1c([nH]c(=S)[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
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PubMed
n/an/a 8.85E+3n/an/an/an/an/an/a



Jiangsu University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST or His6-tagged SIRT1 using H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH as substrate incubated for 10 mins in presence...


Bioorg Med Chem Lett 26: 5234-5239 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.055
BindingDB Entry DOI: 10.7270/Q20R9RCN
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))
BDBM29040
PNG
(cambinol)
Show SMILES Oc1ccc2ccccc2c1Cc1c([nH]c(=S)[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
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n/an/a 4.07E+4n/an/an/an/a8.037



University of St Andrews



Assay Description
Compounds were tested for inhibition of sirtuin (SIRT1 or SIRT2) using the human recombinant enzyme provided with the Fluor de Lys fluorescence-based...


J Med Chem 52: 2673-82 (2009)


Article DOI: 10.1021/jm8014298
BindingDB Entry DOI: 10.7270/Q2JW8C6T
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))
BDBM29040
PNG
(cambinol)
Show SMILES Oc1ccc2ccccc2c1Cc1c([nH]c(=S)[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
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n/an/a 4.79E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741) after 45 mins by fluorescence assay


Bioorg Med Chem 22: 703-10 (2014)


Article DOI: 10.1016/j.bmc.2013.12.029
BindingDB Entry DOI: 10.7270/Q2G1629F
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))
BDBM29040
PNG
(cambinol)
Show SMILES Oc1ccc2ccccc2c1Cc1c([nH]c(=S)[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
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n/an/a 4.79E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741 amino acid) after 45 mins by spectrophotometry relative to control


Eur J Med Chem 83: 448-54 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.060
BindingDB Entry DOI: 10.7270/Q20P11MC
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))
BDBM29040
PNG
(cambinol)
Show SMILES Oc1ccc2ccccc2c1Cc1c([nH]c(=S)[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
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n/an/a 5.60E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human SIRT1 using acetyl-histone-H4 peptide as substrate in presence of NAD+


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00559
BindingDB Entry DOI: 10.7270/Q2VQ3698
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))
BDBM29040
PNG
(cambinol)
Show SMILES Oc1ccc2ccccc2c1Cc1c([nH]c(=S)[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
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n/an/a 5.60E+4n/an/an/an/an/an/a



Sirtris, A GSK Company

Curated by ChEMBL


Assay Description
Inhibition of SIRT1


J Med Chem 54: 417-32 (2011)


Article DOI: 10.1021/jm100861p
BindingDB Entry DOI: 10.7270/Q25X2B28
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))
BDBM29040
PNG
(cambinol)
Show SMILES Oc1ccc2ccccc2c1Cc1c([nH]c(=S)[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
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n/an/a 5.60E+4n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-6-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) by luminescence assay


J Med Chem 57: 3283-94 (2014)


Article DOI: 10.1021/jm4018064
BindingDB Entry DOI: 10.7270/Q28G8N7Z
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))
BDBM29040
PNG
(cambinol)
Show SMILES Oc1ccc2ccccc2c1Cc1c([nH]c(=S)[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
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n/an/a 5.60E+4n/an/an/an/an/an/a



Guru Jambheshwar University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human SIRT1 expressed in bacterial expression system assessed as reduction in conversion of [3H]acetyl-H4 to [3H]acetic acid measured a...


Eur J Med Chem 119: 45-69 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.063
BindingDB Entry DOI: 10.7270/Q2VH5QTW
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))
BDBM29040
PNG
(cambinol)
Show SMILES Oc1ccc2ccccc2c1Cc1c([nH]c(=S)[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
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n/an/a 5.60E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay


ACS Med Chem Lett 3: 1050-1053 (2012)


Article DOI: 10.1021/ml3002709
BindingDB Entry DOI: 10.7270/Q29C6ZKP
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))
BDBM29040
PNG
(cambinol)
Show SMILES Oc1ccc2ccccc2c1Cc1c([nH]c(=S)[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
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n/an/a 5.60E+4n/an/an/an/an/an/a



Sirtris a GSK Company

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged SIRT1 assessed as inhibition of deacetylation of [3H]acetyl-H4 peptide after 3 hrs by liquid scintillation counting an...


J Med Chem 56: 3666-79 (2013)


Article DOI: 10.1021/jm400204k
BindingDB Entry DOI: 10.7270/Q2D50P9C
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))
BDBM29040
PNG
(cambinol)
Show SMILES Oc1ccc2ccccc2c1Cc1c([nH]c(=S)[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
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n/an/a 5.79E+4n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SIRT1 expressed in Escherichia coli incubated at 37 degC for 2 hrs by Fluor de Lys fluorescence assay


Bioorg Med Chem 19: 3659-68 (2011)


Article DOI: 10.1016/j.bmc.2011.01.025
BindingDB Entry DOI: 10.7270/Q25X298J
More data for this
Ligand-Target Pair
NAD-dependent protein deacetylase sirtuin-1


(Homo sapiens (Human))
BDBM29040
PNG
(cambinol)
Show SMILES Oc1ccc2ccccc2c1Cc1c([nH]c(=S)[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)
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n/an/a>6.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of human full length SIRT1 expressed in DE3 cells by fluorimetric assay


Bioorg Med Chem 17: 7031-41 (2009)


Article DOI: 10.1016/j.bmc.2009.07.073
BindingDB Entry DOI: 10.7270/Q21V5FWG
More data for this
Ligand-Target Pair