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Compile Data Set for Download or QSAR

Found 20 hits of non-affinity data for polymerid = 1967   
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))
BDBM25154
PNG
(ethyl 5-(2,2,2-trifluoroacetyl)furan-2-carboxylate...)
Show SMILES CCOC(=O)c1ccc(o1)C(=O)C(F)(F)F
Show InChI InChI=1S/C9H7F3O4/c1-2-15-8(14)6-4-3-5(16-6)7(13)9(10,11)12/h3-4H,2H2,1H3
PDB
MMDB

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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25187
PNG
(5-(2,2,2-trifluoroacetyl)pyridine-2-carboxamide | ...)
Show SMILES NC(=O)c1ccc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C8H5F3N2O2/c9-8(10,11)6(14)4-1-2-5(7(12)15)13-3-4/h1-3H,(H2,12,15)
PDB
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n/an/an/an/an/an/an/an/a25



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25166
PNG
(1-({5-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]thiop...)
Show SMILES FC(F)(F)C1(OCCO1)c1ccc(s1)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C17H14F3NO3S/c18-17(19,20)16(23-9-10-24-16)14-6-5-13(25-14)15(22)21-8-7-11-3-1-2-4-12(11)21/h1-6H,7-10H2
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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25167
PNG
(5-[methyl(quinoxalin-6-ylmethyl)carbamoyl]thiophen...)
Show SMILES CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(s1)C(O)=O
Show InChI InChI=1S/C16H13N3O3S/c1-19(15(20)13-4-5-14(23-13)16(21)22)9-10-2-3-11-12(8-10)18-7-6-17-11/h2-8H,9H2,1H3,(H,21,22)
PDB
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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25169
PNG
(5-acetyl-N-[(1R)-1-phenylethyl]thiophene-2-carboxa...)
Show SMILES C[C@@H](NC(=O)c1ccc(s1)C(C)=O)c1ccccc1
Show InChI InChI=1S/C15H15NO2S/c1-10(12-6-4-3-5-7-12)16-15(18)14-9-8-13(19-14)11(2)17/h3-10H,1-2H3,(H,16,18)/t10-/m1/s1
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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25171
PNG
(5-(2,3-dihydro-1H-indol-1-ylcarbonyl)thiophene-2-p...)
Show SMILES OP(O)(=O)c1ccc(s1)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C13H12NO4PS/c15-13(11-5-6-12(20-11)19(16,17)18)14-8-7-9-3-1-2-4-10(9)14/h1-6H,7-8H2,(H2,16,17,18)
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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25173
PNG
([5-(2,3-dihydro-1H-indol-1-ylcarbonyl)thiophen-2-y...)
Show SMILES OB(O)C(=O)c1ccc(s1)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C14H12BNO4S/c17-13(15(19)20)11-5-6-12(21-11)14(18)16-8-7-9-3-1-2-4-10(9)16/h1-6,19-20H,7-8H2
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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25174
PNG
(1-[(5-methanesulfonylthiophen-2-yl)carbonyl]-2,3-d...)
Show SMILES CS(=O)(=O)c1ccc(s1)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C14H13NO3S2/c1-20(17,18)13-7-6-12(19-13)14(16)15-9-8-10-4-2-3-5-11(10)15/h2-7H,8-9H2,1H3
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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25176
PNG
(2,2,2-trifluoro-1-[5-({[(1R)-1-phenylethyl]amino}m...)
Show SMILES C[C@@H](NCc1ccc(s1)C(=O)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C15H14F3NOS/c1-10(11-5-3-2-4-6-11)19-9-12-7-8-13(21-12)14(20)15(16,17)18/h2-8,10,19H,9H2,1H3/t10-/m1/s1
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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25177
PNG
(2,2,2-trifluoro-1-(5-{[(4-methoxyphenyl)methoxy]me...)
Show SMILES COc1ccc(COCc2ccc(s2)C(=O)C(F)(F)F)cc1
Show InChI InChI=1S/C15H13F3O3S/c1-20-11-4-2-10(3-5-11)8-21-9-12-6-7-13(22-12)14(19)15(16,17)18/h2-7H,8-9H2,1H3
PDB
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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25178
PNG
(N-benzyl-N-methyl-5-(2,2,2-trifluoroacetyl)thiophe...)
Show SMILES CN(Cc1ccccc1)S(=O)(=O)c1csc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C14H12F3NO3S2/c1-18(8-10-5-3-2-4-6-10)23(20,21)11-7-12(22-9-11)13(19)14(15,16)17/h2-7,9H,8H2,1H3
PDB
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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25179
PNG
(N-benzyl-N-methyl-5-(2,2,2-trifluoroacetyl)thiophe...)
Show SMILES CN(Cc1ccccc1)S(=O)(=O)c1ccc(s1)C(=O)C(F)(F)F
Show InChI InChI=1S/C14H12F3NO3S2/c1-18(9-10-5-3-2-4-6-10)23(20,21)12-8-7-11(22-12)13(19)14(15,16)17/h2-8H,9H2,1H3
PDB
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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25180
PNG
(N-benzyl-N-methyl-4-(2,2,2-trifluoroacetyl)thiophe...)
Show SMILES CN(Cc1ccccc1)C(=O)c1cc(cs1)C(=O)C(F)(F)F
Show InChI InChI=1S/C15H12F3NO2S/c1-19(8-10-5-3-2-4-6-10)14(21)12-7-11(9-22-12)13(20)15(16,17)18/h2-7,9H,8H2,1H3
PDB
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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25181
PNG
(N-(cyclohexylmethyl)-4-(2,2,2-trifluoroacetyl)thio...)
Show SMILES FC(F)(F)C(=O)c1csc(c1)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C14H16F3NO2S/c15-14(16,17)12(19)10-6-11(21-8-10)13(20)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H,18,20)
PDB
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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25182
PNG
(N-benzyl-N-methyl-2-(2,2,2-trifluoroacetyl)-1,3-th...)
Show SMILES CN(Cc1ccccc1)C(=O)c1cnc(s1)C(=O)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2O2S/c1-19(8-9-5-3-2-4-6-9)13(21)10-7-18-12(22-10)11(20)14(15,16)17/h2-7H,8H2,1H3
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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25183
PNG
(N-(cyclohexylmethyl)-2-(2,2,2-trifluoroacetyl)-1,3...)
Show SMILES FC(F)(F)C(=O)c1ncc(s1)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C13H15F3N2O2S/c14-13(15,16)10(19)12-18-7-9(21-12)11(20)17-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,17,20)
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n/an/an/an/an/an/an/an/a25



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25184
PNG
(1-[5-(2,3-dihydro-1H-indol-1-ylcarbonyl)-1H-pyrrol...)
Show SMILES FC(F)(F)C(=O)c1ccc([nH]1)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C15H11F3N2O2/c16-15(17,18)13(21)10-5-6-11(19-10)14(22)20-8-7-9-3-1-2-4-12(9)20/h1-6,19H,7-8H2
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n/an/an/an/an/an/an/an/a25



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25185
PNG
(N-(cyclohexylmethyl)-3-(2,2,2-trifluoroacetyl)benz...)
Show SMILES FC(F)(F)C(=O)c1cccc(c1)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C16H18F3NO2/c17-16(18,19)14(21)12-7-4-8-13(9-12)15(22)20-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H,20,22)
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n/an/an/an/an/an/an/an/a25



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25186
PNG
(CHEMBL248486 | N-(cyclohexylmethyl)-4-(2,2,2-trifl...)
Show SMILES FC(F)(F)C(=O)c1ccc(cc1)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C16H18F3NO2/c17-16(18,19)14(21)12-6-8-13(9-7-12)15(22)20-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,20,22)
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n/an/an/an/an/an/an/an/a25



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM25165
PNG
(N-benzyl-N-methyl-5-(2,2,2-trifluoro-1-hydroxyethy...)
Show SMILES CN(Cc1ccccc1)C(=O)c1ccc(s1)C(O)C(F)(F)F
Show InChI InChI=1S/C15H14F3NO2S/c1-19(9-10-5-3-2-4-6-10)14(21)12-8-7-11(22-12)13(20)15(16,17)18/h2-8,13,20H,9H2,1H3
PDB
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n/an/an/an/an/an/an/a8.037



IRBM/Merck



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


Bioorg Med Chem Lett 18: 3456-61 (2008)

More data for this
Ligand-Target Pair