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PubMed code 28131715

Compile data set for download or QSAR
Found 10 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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50235296
PNG
(CHEMBL4096623)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)-c1cn(CCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C22H34N6O3/c1-3-27(4-2)16-14-23-22(30)19-12-10-18(11-13-19)20-17-28(26-24-20)15-8-6-5-7-9-21(29)25-31/h10-13,17,31H,3-9,14-16H2,1-2H3,(H,23,30)(H,25,29)
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n/an/a 3.80n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)


Bioorg Med Chem Lett 27: 744-749 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 1/6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 11n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin)


Bioorg Med Chem Lett 27: 744-749 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50235293
PNG
(CHEMBL4102456)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)-c1cn(CCCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C23H36N6O3/c1-3-28(4-2)17-15-24-23(31)20-13-11-19(12-14-20)21-18-29(27-25-21)16-9-7-5-6-8-10-22(30)26-32/h11-14,18,32H,3-10,15-17H2,1-2H3,(H,24,31)(H,26,30)
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n/an/a 12n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)


Bioorg Med Chem Lett 27: 744-749 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 1/6


(Homo sapiens (Human))
BDBM50235296
PNG
(CHEMBL4096623)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)-c1cn(CCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C22H34N6O3/c1-3-27(4-2)16-14-23-22(30)19-12-10-18(11-13-19)20-17-28(26-24-20)15-8-6-5-7-9-21(29)25-31/h10-13,17,31H,3-9,14-16H2,1-2H3,(H,23,30)(H,25,29)
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n/an/a 16n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin)


Bioorg Med Chem Lett 27: 744-749 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50235295
PNG
(CHEMBL4092997)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cn1)-c1cn(CCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C21H33N7O3/c1-3-27(4-2)14-12-22-21(30)18-11-10-17(15-23-18)19-16-28(26-24-19)13-8-6-5-7-9-20(29)25-31/h10-11,15-16,31H,3-9,12-14H2,1-2H3,(H,22,30)(H,25,29)
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n/an/a 17n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)


Bioorg Med Chem Lett 27: 744-749 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 1/6


(Homo sapiens (Human))
BDBM50235293
PNG
(CHEMBL4102456)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)-c1cn(CCCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C23H36N6O3/c1-3-28(4-2)17-15-24-23(31)20-13-11-19(12-14-20)21-18-29(27-25-21)16-9-7-5-6-8-10-22(30)26-32/h11-14,18,32H,3-10,15-17H2,1-2H3,(H,24,31)(H,26,30)
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n/an/a 27n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin)


Bioorg Med Chem Lett 27: 744-749 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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PubMed
n/an/a 31n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)


Bioorg Med Chem Lett 27: 744-749 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1/6


(Homo sapiens (Human))
BDBM50235295
PNG
(CHEMBL4092997)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cn1)-c1cn(CCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C21H33N7O3/c1-3-27(4-2)14-12-22-21(30)18-11-10-17(15-23-18)19-16-28(26-24-19)13-8-6-5-7-9-20(29)25-31/h10-11,15-16,31H,3-9,12-14H2,1-2H3,(H,22,30)(H,25,29)
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n/an/a 34n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin)


Bioorg Med Chem Lett 27: 744-749 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50235294
PNG
(CHEMBL4084499)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cn1)-c1cn(CCCCCC(=O)NO)nn1
Show InChI InChI=1S/C20H31N7O3/c1-3-26(4-2)13-11-21-20(29)17-10-9-16(14-22-17)18-15-27(25-23-18)12-7-5-6-8-19(28)24-30/h9-10,14-15,30H,3-8,11-13H2,1-2H3,(H,21,29)(H,24,28)
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n/an/a 100n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin)


Bioorg Med Chem Lett 27: 744-749 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase 1/6


(Homo sapiens (Human))
BDBM50235294
PNG
(CHEMBL4084499)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cn1)-c1cn(CCCCCC(=O)NO)nn1
Show InChI InChI=1S/C20H31N7O3/c1-3-26(4-2)13-11-21-20(29)17-10-9-16(14-22-17)18-15-27(25-23-18)12-7-5-6-8-19(28)24-30/h9-10,14-15,30H,3-8,11-13H2,1-2H3,(H,21,29)(H,24,28)
PDB
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PubMed
n/an/a 170n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin)


Bioorg Med Chem Lett 27: 744-749 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%