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Compile Data Set for Download or QSAR

Found 6 hits from CeMM-Research Center for Molecular Medicine of the Austrian Academy of Sciences   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (human))
BDBM50178769
PNG
((+/-)-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)
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Article
PubMed
n/an/a 38n/an/an/an/an/an/a



CeMM-Research Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged SIRT1 expressed in 293T cells by Fluor de Lys fluorescence assay


Bioorg Med Chem 19: 3616-24 (2011)


Article DOI: 10.1016/j.bmc.2011.01.018
BindingDB Entry DOI: 10.7270/Q2251JJ4
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (human))
BDBM50216689
PNG
(2-cyano-3-(5-(2,5-dichlorophenyl)furan-2-yl)-N-(qu...)
Show SMILES Clc1ccc(Cl)c(c1)-c1ccc(\C=C(/C#N)C(=O)Nc2cccc3ncccc23)o1
Show InChI InChI=1S/C23H13Cl2N3O2/c24-15-6-8-19(25)18(12-15)22-9-7-16(30-22)11-14(13-26)23(29)28-21-5-1-4-20-17(21)3-2-10-27-20/h1-12H,(H,28,29)/b14-11+
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PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



CeMM-Research Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of SIRT2


Bioorg Med Chem 19: 3616-24 (2011)


Article DOI: 10.1016/j.bmc.2011.01.018
BindingDB Entry DOI: 10.7270/Q2251JJ4
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (human))
BDBM50346541
PNG
(CHEMBL1797749)
Show SMILES [O-][N+](=O)c1cccc(NC(=O)c2cccc(c2)S(=O)(=O)N2CCCCCC2)c1
Show InChI InChI=1S/C19H21N3O5S/c23-19(20-16-8-6-9-17(14-16)22(24)25)15-7-5-10-18(13-15)28(26,27)21-11-3-1-2-4-12-21/h5-10,13-14H,1-4,11-12H2,(H,20,23)
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PubMed
n/an/a 1.25E+4n/an/an/an/an/an/a



CeMM-Research Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of SIRT2


Bioorg Med Chem 19: 3616-24 (2011)


Article DOI: 10.1016/j.bmc.2011.01.018
BindingDB Entry DOI: 10.7270/Q2251JJ4
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (human))
BDBM50178769
PNG
((+/-)-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)
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n/an/a 1.96E+4n/an/an/an/an/an/a



CeMM-Research Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged SIRT2 by Fluor de Lys fluorescence assay


Bioorg Med Chem 19: 3616-24 (2011)


Article DOI: 10.1016/j.bmc.2011.01.018
BindingDB Entry DOI: 10.7270/Q2251JJ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (human))
BDBM50156760
PNG
((E)-2-((2-hydroxynaphthalen-1-yl)methyleneamino)-N...)
Show SMILES CC(NC(=O)c1ccccc1\N=C\c1c(O)ccc2ccccc12)c1ccccc1
Show InChI InChI=1S/C26H22N2O2/c1-18(19-9-3-2-4-10-19)28-26(30)22-13-7-8-14-24(22)27-17-23-21-12-6-5-11-20(21)15-16-25(23)29/h2-18,29H,1H3,(H,28,30)/b27-17+
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PubMed
n/an/a 3.80E+4n/an/an/an/an/an/a



CeMM-Research Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged SIRT2 using acetylated HeLa histones substrate


Bioorg Med Chem 19: 3616-24 (2011)


Article DOI: 10.1016/j.bmc.2011.01.018
BindingDB Entry DOI: 10.7270/Q2251JJ4
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (human))
BDBM50156760
PNG
((E)-2-((2-hydroxynaphthalen-1-yl)methyleneamino)-N...)
Show SMILES CC(NC(=O)c1ccccc1\N=C\c1c(O)ccc2ccccc12)c1ccccc1
Show InChI InChI=1S/C26H22N2O2/c1-18(19-9-3-2-4-10-19)28-26(30)22-13-7-8-14-24(22)27-17-23-21-12-6-5-11-20(21)15-16-25(23)29/h2-18,29H,1H3,(H,28,30)/b27-17+
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PC cid
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Article
PubMed
n/an/a 6.80E+4n/an/an/an/an/an/a



CeMM-Research Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged SIRT1 using acetylated HeLa histones substrate


Bioorg Med Chem 19: 3616-24 (2011)


Article DOI: 10.1016/j.bmc.2011.01.018
BindingDB Entry DOI: 10.7270/Q2251JJ4
More data for this
Ligand-Target Pair