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Compile Data Set for Download or QSAR

Found 134 hits with Last Name = 'baud' and Initial = 'mg'   
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))
BDBM50386447
PNG
(CHEMBL2047701)
Show SMILES Oc1c(Br)cc(CC(N=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C11H12Br2N2O3S/c12-7-3-6(4-8(13)10(7)16)5-9(15-18)11(17)14-1-2-19/h3-4,9,16,19H,1-2,5H2,(H,14,17)
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n/an/a 0.200n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386442
PNG
(CHEMBL2047694)
Show SMILES CSc1ccc(CC(N=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C12H15BrN2O2S2/c1-19-11-3-2-8(6-9(11)13)7-10(15-17)12(16)14-4-5-18/h2-3,6,10,18H,4-5,7H2,1H3,(H,14,16)
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n/an/a 0.480n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386435
PNG
(CHEMBL2047702)
Show SMILES COc1cc(CC(N=O)C(=O)NCCS)ccc1SC
Show InChI InChI=1S/C13H18N2O3S2/c1-18-11-8-9(3-4-12(11)20-2)7-10(15-17)13(16)14-5-6-19/h3-4,8,10,19H,5-7H2,1-2H3,(H,14,16)
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n/an/a 0.600n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386453
PNG
(CHEMBL2047540)
Show SMILES Oc1ccc(CC(N=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C11H13BrN2O3S/c12-8-5-7(1-2-10(8)15)6-9(14-17)11(16)13-3-4-18/h1-2,5,9,15,18H,3-4,6H2,(H,13,16)
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n/an/a 0.900n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386448
PNG
(CHEMBL2047703)
Show SMILES CN(C)c1ccc(CC(N=O)C(=O)NCCS)cc1
Show InChI InChI=1S/C13H19N3O2S/c1-16(2)11-5-3-10(4-6-11)9-12(15-18)13(17)14-7-8-19/h3-6,12,19H,7-9H2,1-2H3,(H,14,17)
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n/an/a 1n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386444
PNG
(CHEMBL2047696)
Show SMILES COc1cc(CC(N=O)C(=O)NCCS)cc(Br)c1OC
Show InChI InChI=1S/C13H17BrN2O4S/c1-19-11-7-8(5-9(14)12(11)20-2)6-10(16-18)13(17)15-3-4-21/h5,7,10,21H,3-4,6H2,1-2H3,(H,15,17)
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n/an/a 1n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386443
PNG
(CHEMBL2047695)
Show SMILES COc1cc(CC(N=O)C(=O)NCCS)cc(I)c1OC
Show InChI InChI=1S/C13H17IN2O4S/c1-19-11-7-8(5-9(14)12(11)20-2)6-10(16-18)13(17)15-3-4-21/h5,7,10,21H,3-4,6H2,1-2H3,(H,15,17)
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n/an/a 1n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386441
PNG
(CHEMBL2047692)
Show SMILES Fc1ccc(CC(N=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C11H12BrFN2O2S/c12-8-5-7(1-2-9(8)13)6-10(15-17)11(16)14-3-4-18/h1-2,5,10,18H,3-4,6H2,(H,14,16)
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n/an/a 1n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386440
PNG
(CHEMBL2047691)
Show SMILES COc1ccc(CC(N=O)C(=O)NCCS)cc1I
Show InChI InChI=1S/C12H15IN2O3S/c1-18-11-3-2-8(6-9(11)13)7-10(15-17)12(16)14-4-5-19/h2-3,6,10,19H,4-5,7H2,1H3,(H,14,16)
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n/an/a 1n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386434
PNG
(CHEMBL2047699)
Show SMILES [O-][N+](=O)c1cccc(CC(N=O)C(=O)NCCS)c1
Show InChI InChI=1S/C11H13N3O4S/c15-11(12-4-5-19)10(13-16)7-8-2-1-3-9(6-8)14(17)18/h1-3,6,10,19H,4-5,7H2,(H,12,15)
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n/an/a 1n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386457
PNG
(CHEMBL2047541)
Show SMILES COc1ccc(CC(N=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C12H15BrN2O3S/c1-18-11-3-2-8(6-9(11)13)7-10(15-17)12(16)14-4-5-19/h2-3,6,10,19H,4-5,7H2,1H3,(H,14,16)
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n/an/a 1.80n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386439
PNG
(CHEMBL2047690)
Show SMILES CSc1ccc(CC(N=O)C(=O)NCCS)cc1
Show InChI InChI=1S/C12H16N2O2S2/c1-18-10-4-2-9(3-5-10)8-11(14-16)12(15)13-6-7-17/h2-5,11,17H,6-8H2,1H3,(H,13,15)
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n/an/a 2n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386450
PNG
(CHEMBL2047684)
Show SMILES ONC(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)N=O
Show InChI InChI=1S/C12H14BrN3O5/c13-8-5-7(1-2-10(8)17)6-9(15-20)12(19)14-4-3-11(18)16-21/h1-2,5,9,17,21H,3-4,6H2,(H,14,19)(H,16,18)
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n/an/a 2n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386445
PNG
(CHEMBL2047698)
Show SMILES COc1ccc(CC(N=O)C(=O)NCCS)cc1OC
Show InChI InChI=1S/C13H18N2O4S/c1-18-11-4-3-9(8-12(11)19-2)7-10(15-17)13(16)14-5-6-20/h3-4,8,10,20H,5-7H2,1-2H3,(H,14,16)
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n/an/a 3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386437
PNG
(CHEMBL2047688)
Show SMILES Oc1ccc(CC(N=O)C(=O)NCCS)cc1
Show InChI InChI=1S/C11H14N2O3S/c14-9-3-1-8(2-4-9)7-10(13-16)11(15)12-5-6-17/h1-4,10,14,17H,5-7H2,(H,12,15)
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n/an/a 4n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386449
PNG
(CHEMBL2047704)
Show SMILES CN(C)c1ccc(CC(N=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C13H18BrN3O2S/c1-17(2)12-4-3-9(7-10(12)14)8-11(16-19)13(18)15-5-6-20/h3-4,7,11,20H,5-6,8H2,1-2H3,(H,15,18)
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n/an/a 4n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386452
PNG
(CHEMBL2047680)
Show SMILES NN=C(Cc1ccc(O)c(Br)c1)C(=O)NCCS
Show InChI InChI=1S/C11H14BrN3O2S/c12-8-5-7(1-2-10(8)16)6-9(15-13)11(17)14-3-4-18/h1-2,5,16,18H,3-4,6,13H2,(H,14,17)
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n/an/a 5n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386446
PNG
(CHEMBL2047700)
Show SMILES [O-][N+](=O)c1cc(Br)cc(CC(N=O)C(=O)NCCS)c1
Show InChI InChI=1S/C11H12BrN3O4S/c12-8-3-7(4-9(6-8)15(18)19)5-10(14-17)11(16)13-1-2-20/h3-4,6,10,20H,1-2,5H2,(H,13,16)
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n/an/a 5n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386472
PNG
(CHEMBL2047681)
Show SMILES COc1ccc(CC(=NN)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C12H16BrN3O2S/c1-18-11-3-2-8(6-9(11)13)7-10(16-14)12(17)15-4-5-19/h2-3,6,19H,4-5,7,14H2,1H3,(H,15,17)
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n/an/a 6n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386438
PNG
(CHEMBL2047689)
Show SMILES Fc1ccc(CC(N=O)C(=O)NCCS)cc1
Show InChI InChI=1S/C11H13FN2O2S/c12-9-3-1-8(2-4-9)7-10(14-16)11(15)13-5-6-17/h1-4,10,17H,5-7H2,(H,13,15)
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n/an/a 7n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386436
PNG
(CHEMBL2047687)
Show SMILES SCCNC(=O)C(Cc1ccccc1)N=O
Show InChI InChI=1S/C11H14N2O2S/c14-11(12-6-7-16)10(13-15)8-9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H,12,14)
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n/an/a 12n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386462
PNG
(CHEMBL2047670)
Show SMILES CO\N=C(/Cc1ccc(OC)c(Br)c1)C(=O)NCCS
Show InChI InChI=1S/C13H17BrN2O3S/c1-18-12-4-3-9(7-10(12)14)8-11(16-19-2)13(17)15-5-6-20/h3-4,7,20H,5-6,8H2,1-2H3,(H,15,17)/b16-11+
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n/an/a 15n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50117090
PNG
((E,E)-Psammaplin A | 3-(3-Bromo-4-hydroxy-phenyl)-...)
Show SMILES Oc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(O)c(Br)c2)N=O)cc1Br
Show InChI InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,17-18,29-30H,5-8,11-12H2,(H,25,31)(H,26,32)
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n/an/a 18.6n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of semi-purified DNMT1


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386431
PNG
(CHEMBL2047669)
Show SMILES CO\N=C(/Cc1ccc(O)c(Br)c1)C(=O)NCCS
Show InChI InChI=1S/C12H15BrN2O3S/c1-18-15-10(12(17)14-4-5-19)7-8-2-3-11(16)9(13)6-8/h2-3,6,16,19H,4-5,7H2,1H3,(H,14,17)/b15-10+
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n/an/a 27n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
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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n/an/a 30n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386456
PNG
(CHEMBL2047539)
Show SMILES COc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(OC)c(Br)c2)N=O)cc1Br
Show InChI InChI=1S/C24H28Br2N4O6S2/c1-35-21-5-3-15(11-17(21)25)13-19(29-33)23(31)27-7-9-37-38-10-8-28-24(32)20(30-34)14-16-4-6-22(36-2)18(26)12-16/h3-6,11-12,19-20H,7-10,13-14H2,1-2H3,(H,27,31)(H,28,32)
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n/an/a 43n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50117090
PNG
((E,E)-Psammaplin A | 3-(3-Bromo-4-hydroxy-phenyl)-...)
Show SMILES Oc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(O)c(Br)c2)N=O)cc1Br
Show InChI InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,17-18,29-30H,5-8,11-12H2,(H,25,31)(H,26,32)
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n/an/a 45n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386442
PNG
(CHEMBL2047694)
Show SMILES CSc1ccc(CC(N=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C12H15BrN2O2S2/c1-19-11-3-2-8(6-9(11)13)7-10(15-17)12(16)14-4-5-18/h2-3,6,10,18H,4-5,7H2,1H3,(H,14,16)
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n/an/a 190n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386450
PNG
(CHEMBL2047684)
Show SMILES ONC(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)N=O
Show InChI InChI=1S/C12H14BrN3O5/c13-8-5-7(1-2-10(8)17)6-9(15-20)12(19)14-4-3-11(18)16-21/h1-2,5,9,17,21H,3-4,6H2,(H,14,19)(H,16,18)
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n/an/a 190n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 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 210n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386461
PNG
(CHEMBL2047668)
Show SMILES CO\N=C(/Cc1ccc(OC)c(Br)c1)C(=O)NCCSSCCNC(=O)C(\Cc1ccc(OC)c(Br)c1)=N\OC
Show InChI InChI=1S/C26H32Br2N4O6S2/c1-35-23-7-5-17(13-19(23)27)15-21(31-37-3)25(33)29-9-11-39-40-12-10-30-26(34)22(32-38-4)16-18-6-8-24(36-2)20(28)14-18/h5-8,13-14H,9-12,15-16H2,1-4H3,(H,29,33)(H,30,34)/b31-21+,32-22+
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n/an/a 220n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386431
PNG
(CHEMBL2047669)
Show SMILES CO\N=C(/Cc1ccc(O)c(Br)c1)C(=O)NCCS
Show InChI InChI=1S/C12H15BrN2O3S/c1-18-15-10(12(17)14-4-5-19)7-8-2-3-11(16)9(13)6-8/h2-3,6,16,19H,4-5,7H2,1H3,(H,14,17)/b15-10+
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n/an/a 220n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386440
PNG
(CHEMBL2047691)
Show SMILES COc1ccc(CC(N=O)C(=O)NCCS)cc1I
Show InChI InChI=1S/C12H15IN2O3S/c1-18-11-3-2-8(6-9(11)13)7-10(15-17)12(16)14-4-5-19/h2-3,6,10,19H,4-5,7H2,1H3,(H,14,16)
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n/an/a 240n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386468
PNG
(CHEMBL2046456)
Show SMILES COc1ccc(CC(=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C12H14BrNO3S/c1-17-11-3-2-8(6-9(11)13)7-10(15)12(16)14-4-5-18/h2-3,6,18H,4-5,7H2,1H3,(H,14,16)
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n/an/a 250n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386443
PNG
(CHEMBL2047695)
Show SMILES COc1cc(CC(N=O)C(=O)NCCS)cc(I)c1OC
Show InChI InChI=1S/C13H17IN2O4S/c1-19-11-7-8(5-9(14)12(11)20-2)6-10(16-18)13(17)15-3-4-21/h5,7,10,21H,3-4,6H2,1-2H3,(H,15,17)
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n/an/a 270n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase-like amidohydrolase


(Alcaligenes sp. (strain DSM 11172) (Bordetella sp....)
BDBM50386451
PNG
(CHEMBL2047685)
Show SMILES ONC(=O)CCCNC(=O)C(Cc1ccc(O)c(Br)c1)N=O
Show InChI InChI=1S/C13H16BrN3O5/c14-9-6-8(3-4-11(9)18)7-10(16-21)13(20)15-5-1-2-12(19)17-22/h3-4,6,10,18,22H,1-2,5,7H2,(H,15,20)(H,17,19)
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n/an/a 310n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of Bordetella sp. (strain FB188) N-terminus His-tagged HDAH expressed in Escherichia coli BL21 (DE3)


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase-like amidohydrolase


(Alcaligenes sp. (strain DSM 11172) (Bordetella sp....)
BDBM50386450
PNG
(CHEMBL2047684)
Show SMILES ONC(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)N=O
Show InChI InChI=1S/C12H14BrN3O5/c13-8-5-7(1-2-10(8)17)6-9(15-20)12(19)14-4-3-11(18)16-21/h1-2,5,9,17,21H,3-4,6H2,(H,14,19)(H,16,18)
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n/an/a 310n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of Bordetella sp. (strain FB188) N-terminus His-tagged HDAH expressed in Escherichia coli BL21 (DE3)


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386451
PNG
(CHEMBL2047685)
Show SMILES ONC(=O)CCCNC(=O)C(Cc1ccc(O)c(Br)c1)N=O
Show InChI InChI=1S/C13H16BrN3O5/c14-9-6-8(3-4-11(9)18)7-10(16-21)13(20)15-5-1-2-12(19)17-22/h3-4,6,10,18,22H,1-2,5,7H2,(H,15,20)(H,17,19)
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n/an/a 310n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386472
PNG
(CHEMBL2047681)
Show SMILES COc1ccc(CC(=NN)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C12H16BrN3O2S/c1-18-11-3-2-8(6-9(11)13)7-10(16-14)12(17)15-4-5-19/h2-3,6,19H,4-5,7,14H2,1H3,(H,15,17)
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n/an/a 320n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386453
PNG
(CHEMBL2047540)
Show SMILES Oc1ccc(CC(N=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C11H13BrN2O3S/c12-8-5-7(1-2-10(8)15)6-9(14-17)11(16)13-3-4-18/h1-2,5,9,15,18H,3-4,6H2,(H,13,16)
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n/an/a 360n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386460
PNG
(CHEMBL2047544)
Show SMILES CO\N=C(/Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)C(\Cc1ccc(O)c(Br)c1)=N\OC
Show InChI InChI=1S/C24H28Br2N4O6S2/c1-35-29-19(13-15-3-5-21(31)17(25)11-15)23(33)27-7-9-37-38-10-8-28-24(34)20(30-36-2)14-16-4-6-22(32)18(26)12-16/h3-6,11-12,31-32H,7-10,13-14H2,1-2H3,(H,27,33)(H,28,34)/b29-19+,30-20+
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n/an/a 380n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386467
PNG
(CHEMBL2047675)
Show SMILES Oc1ccc(CC(=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C11H12BrNO3S/c12-8-5-7(1-2-9(8)14)6-10(15)11(16)13-3-4-17/h1-2,5,14,17H,3-4,6H2,(H,13,16)
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n/an/a 400n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386474
PNG
(CHEMBL2047683)
Show SMILES Oc1ccc(CC(=C)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C12H14BrNO2S/c1-8(12(16)14-4-5-17)6-9-2-3-11(15)10(13)7-9/h2-3,7,15,17H,1,4-6H2,(H,14,16)
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n/an/a 420n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386444
PNG
(CHEMBL2047696)
Show SMILES COc1cc(CC(N=O)C(=O)NCCS)cc(Br)c1OC
Show InChI InChI=1S/C13H17BrN2O4S/c1-19-11-7-8(5-9(14)12(11)20-2)6-10(16-18)13(17)15-3-4-21/h5,7,10,21H,3-4,6H2,1-2H3,(H,15,17)
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n/an/a 510n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386441
PNG
(CHEMBL2047692)
Show SMILES Fc1ccc(CC(N=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C11H12BrFN2O2S/c12-8-5-7(1-2-9(8)13)6-10(15-17)11(16)14-3-4-18/h1-2,5,10,18H,3-4,6H2,(H,14,16)
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n/an/a 640n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386449
PNG
(CHEMBL2047704)
Show SMILES CN(C)c1ccc(CC(N=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C13H18BrN3O2S/c1-17(2)12-4-3-9(7-10(12)14)8-11(16-19)13(18)15-5-6-20/h3-4,7,11,20H,5-6,8H2,1-2H3,(H,15,18)
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n/an/a 700n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386446
PNG
(CHEMBL2047700)
Show SMILES [O-][N+](=O)c1cc(Br)cc(CC(N=O)C(=O)NCCS)c1
Show InChI InChI=1S/C11H12BrN3O4S/c12-8-3-7(4-9(6-8)15(18)19)5-10(14-17)11(16)13-1-2-20/h3-4,6,10,20H,1-2,5H2,(H,13,16)
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n/an/a 740n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386447
PNG
(CHEMBL2047701)
Show SMILES Oc1c(Br)cc(CC(N=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C11H12Br2N2O3S/c12-7-3-6(4-8(13)10(7)16)5-9(15-18)11(17)14-1-2-19/h3-4,9,16,19H,1-2,5H2,(H,14,17)
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n/an/a 790n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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n/an/a 900n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of full length N-terminal His6-tagged human DNMT1 after 1 hr by fluorescence analysis


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386467
PNG
(CHEMBL2047675)
Show SMILES Oc1ccc(CC(=O)C(=O)NCCS)cc1Br
Show InChI InChI=1S/C11H12BrNO3S/c12-8-5-7(1-2-9(8)14)6-10(15)11(16)13-3-4-17/h1-2,5,14,17H,3-4,6H2,(H,13,16)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Boc-lys(Ac)-AMC as substrate preincubated for 20 mins with substrate measured after 60 mins by fluorescen...


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
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