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Compile Data Set for Download or QSAR

Found 215 hits with Last Name = 'petschner' and Initial = 'aj'   
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))
BDBM50277188
PNG
(CHEMBL473270 | N1-(biphenyl-3-yl)-N8-hydroxyoctane...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C20H24N2O3/c23-19(13-6-1-2-7-14-20(24)22-25)21-18-12-8-11-17(15-18)16-9-4-3-5-10-16/h3-5,8-12,15,25H,1-2,6-7,13-14H2,(H,21,23)(H,22,24)
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n/an/a 9n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry


Bioorg Med Chem Lett 19: 336-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.081
BindingDB Entry DOI: 10.7270/Q2416WXB
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50277188
PNG
(CHEMBL473270 | N1-(biphenyl-3-yl)-N8-hydroxyoctane...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C20H24N2O3/c23-19(13-6-1-2-7-14-20(24)22-25)21-18-12-8-11-17(15-18)16-9-4-3-5-10-16/h3-5,8-12,15,25H,1-2,6-7,13-14H2,(H,21,23)(H,22,24)
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n/an/a 9n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal histidine-tagged HDAC6 expressed in baculovirus by fluorimetry


Bioorg Med Chem Lett 19: 336-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.081
BindingDB Entry DOI: 10.7270/Q2416WXB
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50277329
PNG
((S)-benzyl 1-(6-methoxyquinolin-8-ylamino)-1-oxo-6...)
Show SMILES COc1cc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)c2ncccc2c1
Show InChI InChI=1S/C24H29N5O6S/c1-34-19-14-18-10-7-12-26-22(18)21(15-19)28-23(30)20(11-5-6-13-27-36(25,32)33)29-24(31)35-16-17-8-3-2-4-9-17/h2-4,7-10,12,14-15,20,27H,5-6,11,13,16H2,1H3,(H,28,30)(H,29,31)(H2,25,32,33)/t20-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal histidine-tagged HDAC6 expressed in baculovirus by fluorimetry


Bioorg Med Chem Lett 19: 336-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.081
BindingDB Entry DOI: 10.7270/Q2416WXB
More data for this
Ligand-Target Pair
Histone-Arginine Methyltransferase CARM1


(Mus musculus (mouse))
BDBM27642
PNG
(1-(5-{[(2S)-2-aminopropanamido]methyl}thiophen-3-y...)
Show SMILES COc1ccccc1CNC(=O)c1cc(nn1-c1csc(CNC(=O)[C@H](C)N)c1)C(F)(F)F
Show InChI InChI=1S/C21H22F3N5O3S/c1-12(25)19(30)27-10-15-7-14(11-33-15)29-16(8-18(28-29)21(22,23)24)20(31)26-9-13-5-3-4-6-17(13)32-2/h3-8,11-12H,9-10,25H2,1-2H3,(H,26,31)(H,27,30)/t12-/m0/s1
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n/an/a 60n/an/an/an/a9.022



MethylGene Inc



Assay Description
Histone H3 is used as the substrate for CARM-1 enzyme, and the methylation is monitored using tritiated S-Adenosyl-Methionine (SAM) as a methyl donor...


Bioorg Med Chem Lett 19: 1218-23 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.075
BindingDB Entry DOI: 10.7270/Q2K64GC6
More data for this
Ligand-Target Pair
Histone-Arginine Methyltransferase CARM1


(Mus musculus (mouse))
BDBM27641
PNG
(1-(3-{[(2S)-2-aminopropanamido]methyl}phenyl)-N-[(...)
Show SMILES COc1ccccc1CNC(=O)c1cc(nn1-c1cccc(CNC(=O)[C@H](C)N)c1)C(F)(F)F
Show InChI InChI=1S/C23H24F3N5O3/c1-14(27)21(32)28-12-15-6-5-8-17(10-15)31-18(11-20(30-31)23(24,25)26)22(33)29-13-16-7-3-4-9-19(16)34-2/h3-11,14H,12-13,27H2,1-2H3,(H,28,32)(H,29,33)/t14-/m0/s1
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n/an/a 60n/an/an/an/a9.022



MethylGene Inc



Assay Description
Histone H3 is used as the substrate for CARM-1 enzyme, and the methylation is monitored using tritiated S-Adenosyl-Methionine (SAM) as a methyl donor...


Bioorg Med Chem Lett 19: 1218-23 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.075
BindingDB Entry DOI: 10.7270/Q2K64GC6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50257130
PNG
((S)-2-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetami...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCNS(N)(=O)=O)C(=O)Nc3nc(cs3)-c3ccccc3)c2c1
Show InChI InChI=1S/C27H32N6O5S2/c1-17-20(21-14-19(38-2)11-12-22(21)30-17)15-25(34)31-23(10-6-7-13-29-40(28,36)37)26(35)33-27-32-24(16-39-27)18-8-4-3-5-9-18/h3-5,8-9,11-12,14,16,23,29-30H,6-7,10,13,15H2,1-2H3,(H,31,34)(H2,28,36,37)(H,32,33,35)/t23-/m0/s1
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n/an/a 64n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone-Arginine Methyltransferase CARM1


(Mus musculus (mouse))
BDBM27659
PNG
(1-(3-{[(2S)-2-aminopropanamido]methyl}phenyl)-N-be...)
Show SMILES C[C@H](N)C(=O)NCc1cccc(c1)-n1nc(cc1C(=O)NCc1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H22F3N5O2/c1-14(26)20(31)27-13-16-8-5-9-17(10-16)30-18(11-19(29-30)22(23,24)25)21(32)28-12-15-6-3-2-4-7-15/h2-11,14H,12-13,26H2,1H3,(H,27,31)(H,28,32)/t14-/m0/s1
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n/an/a 80n/an/an/an/a9.022



MethylGene Inc



Assay Description
Histone H3 is used as the substrate for CARM-1 enzyme, and the methylation is monitored using tritiated S-Adenosyl-Methionine (SAM) as a methyl donor...


Bioorg Med Chem Lett 19: 1218-23 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.075
BindingDB Entry DOI: 10.7270/Q2K64GC6
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 100n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry


Bioorg Med Chem Lett 19: 336-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.081
BindingDB Entry DOI: 10.7270/Q2416WXB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50257173
PNG
((S)-benzyl 1-(1H-benzo[d]imidazol-2-yl)-5-(sulfamo...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C20H25N5O4S/c21-30(27,28)22-13-7-6-12-18(19-23-16-10-4-5-11-17(16)24-19)25-20(26)29-14-15-8-2-1-3-9-15/h1-5,8-11,18,22H,6-7,12-14H2,(H,23,24)(H,25,26)(H2,21,27,28)/t18-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50256996
PNG
((S)-benzyl 1-(4-(4-methoxyphenyl)thiazol-2-ylamino...)
Show SMILES COc1ccc(cc1)-c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1
Show InChI InChI=1S/C24H29N5O6S2/c1-34-19-12-10-18(11-13-19)21-16-36-23(27-21)29-22(30)20(9-5-6-14-26-37(25,32)33)28-24(31)35-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,16,20,26H,5-6,9,14-15H2,1H3,(H,28,31)(H2,25,32,33)(H,27,29,30)/t20-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50257046
PNG
((S)-benzyl 1-(4-(4-chlorophenyl)thiazol-2-ylamino)...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(cs1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H26ClN5O5S2/c24-18-11-9-17(10-12-18)20-15-35-22(27-20)29-21(30)19(8-4-5-13-26-36(25,32)33)28-23(31)34-14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,19,26H,4-5,8,13-14H2,(H,28,31)(H2,25,32,33)(H,27,29,30)/t19-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50257091
PNG
((S)-2-(2-phenylacetamido)-N-(4-phenylthiazol-2-yl)...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C23H27N5O4S2/c24-34(31,32)25-14-8-7-13-19(26-21(29)15-17-9-3-1-4-10-17)22(30)28-23-27-20(16-33-23)18-11-5-2-6-12-18/h1-6,9-12,16,19,25H,7-8,13-15H2,(H,26,29)(H2,24,31,32)(H,27,28,30)/t19-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50256888
PNG
((S)-benzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C23H27N5O5S2/c24-35(31,32)25-14-8-7-13-19(27-23(30)33-15-17-9-3-1-4-10-17)21(29)28-22-26-20(16-34-22)18-11-5-2-6-12-18/h1-6,9-12,16,19,25H,7-8,13-15H2,(H,27,30)(H2,24,31,32)(H,26,28,29)/t19-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50256888
PNG
((S)-benzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C23H27N5O5S2/c24-35(31,32)25-14-8-7-13-19(27-23(30)33-15-17-9-3-1-4-10-17)21(29)28-22-26-20(16-34-22)18-11-5-2-6-12-18/h1-6,9-12,16,19,25H,7-8,13-15H2,(H,27,30)(H2,24,31,32)(H,26,28,29)/t19-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry


Bioorg Med Chem Lett 19: 336-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.081
BindingDB Entry DOI: 10.7270/Q2416WXB
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50256888
PNG
((S)-benzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C23H27N5O5S2/c24-35(31,32)25-14-8-7-13-19(27-23(30)33-15-17-9-3-1-4-10-17)21(29)28-22-26-20(16-34-22)18-11-5-2-6-12-18/h1-6,9-12,16,19,25H,7-8,13-15H2,(H,27,30)(H2,24,31,32)(H,26,28,29)/t19-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50256888
PNG
((S)-benzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C23H27N5O5S2/c24-35(31,32)25-14-8-7-13-19(27-23(30)33-15-17-9-3-1-4-10-17)21(29)28-22-26-20(16-34-22)18-11-5-2-6-12-18/h1-6,9-12,16,19,25H,7-8,13-15H2,(H,27,30)(H2,24,31,32)(H,26,28,29)/t19-/m0/s1
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal histidine-tagged HDAC6 expressed in baculovirus by fluorimetry


Bioorg Med Chem Lett 19: 336-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.081
BindingDB Entry DOI: 10.7270/Q2416WXB
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50256945
PNG
((S)-benzyl 1-(benzo[d]thiazol-2-ylamino)-1-oxo-6-(...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc2ccccc2s1
Show InChI InChI=1S/C21H25N5O5S2/c22-33(29,30)23-13-7-6-11-17(25-21(28)31-14-15-8-2-1-3-9-15)19(27)26-20-24-16-10-4-5-12-18(16)32-20/h1-5,8-10,12,17,23H,6-7,11,13-14H2,(H,25,28)(H2,22,29,30)(H,24,26,27)/t17-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50257223
PNG
((S)-benzyl 5-(sulfamoylamino)-1-(5-(thiophen-2-yl)...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2cc(ccc2[nH]1)-c1cccs1
Show InChI InChI=1S/C24H27N5O4S2/c25-35(31,32)26-13-5-4-9-20(29-24(30)33-16-17-7-2-1-3-8-17)23-27-19-12-11-18(15-21(19)28-23)22-10-6-14-34-22/h1-3,6-8,10-12,14-15,20,26H,4-5,9,13,16H2,(H,27,28)(H,29,30)(H2,25,31,32)/t20-/m0/s1
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
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 200n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal histidine-tagged HDAC6 expressed in baculovirus by fluorimetry


Bioorg Med Chem Lett 19: 336-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.081
BindingDB Entry DOI: 10.7270/Q2416WXB
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(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 200n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50256996
PNG
((S)-benzyl 1-(4-(4-methoxyphenyl)thiazol-2-ylamino...)
Show SMILES COc1ccc(cc1)-c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1
Show InChI InChI=1S/C24H29N5O6S2/c1-34-19-12-10-18(11-13-19)21-16-36-23(27-21)29-22(30)20(9-5-6-14-26-37(25,32)33)28-24(31)35-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,16,20,26H,5-6,9,14-15H2,1H3,(H,28,31)(H2,25,32,33)(H,27,29,30)/t20-/m0/s1
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50256887
PNG
((S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(s...)
Show SMILES CCOC(=O)N[C@@H](CCCCNS(N)(=O)=O)C(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C18H25N5O5S2/c1-2-28-18(25)22-14(10-6-7-11-20-30(19,26)27)16(24)23-17-21-15(12-29-17)13-8-4-3-5-9-13/h3-5,8-9,12,14,20H,2,6-7,10-11H2,1H3,(H,22,25)(H2,19,26,27)(H,21,23,24)/t14-/m0/s1
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone-Arginine Methyltransferase CARM1


(Mus musculus (mouse))
BDBM27650
PNG
(1-(5-{[(2S)-2-aminopropanamido]methyl}thiophen-3-y...)
Show SMILES C[C@H](N)C(=O)NCc1cc(cs1)-n1nc(cc1C(=O)NCc1ccccc1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N5O2S/c1-12(24)18(29)26-10-15-7-14(11-31-15)28-16(8-17(27-28)20(21,22)23)19(30)25-9-13-5-3-2-4-6-13/h2-8,11-12H,9-10,24H2,1H3,(H,25,30)(H,26,29)/t12-/m0/s1
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n/an/a 220n/an/an/an/a9.022



MethylGene Inc



Assay Description
Histone H3 is used as the substrate for CARM-1 enzyme, and the methylation is monitored using tritiated S-Adenosyl-Methionine (SAM) as a methyl donor...


Bioorg Med Chem Lett 19: 1218-23 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.075
BindingDB Entry DOI: 10.7270/Q2K64GC6
More data for this
Ligand-Target Pair
Histone-Arginine Methyltransferase CARM1


(Mus musculus (mouse))
BDBM27655
PNG
(1-(5-{[(2S)-2-aminopropanamido]methyl}thiophen-2-y...)
Show SMILES C[C@H](N)C(=O)NCc1ccc(s1)-n1nc(cc1C(=O)NCc1ccccc1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N5O2S/c1-12(24)18(29)26-11-14-7-8-17(31-14)28-15(9-16(27-28)20(21,22)23)19(30)25-10-13-5-3-2-4-6-13/h2-9,12H,10-11,24H2,1H3,(H,25,30)(H,26,29)/t12-/m0/s1
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n/an/a 230n/an/an/an/a9.022



MethylGene Inc



Assay Description
Histone H3 is used as the substrate for CARM-1 enzyme, and the methylation is monitored using tritiated S-Adenosyl-Methionine (SAM) as a methyl donor...


Bioorg Med Chem Lett 19: 1218-23 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.075
BindingDB Entry DOI: 10.7270/Q2K64GC6
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50257046
PNG
((S)-benzyl 1-(4-(4-chlorophenyl)thiazol-2-ylamino)...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(cs1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H26ClN5O5S2/c24-18-11-9-17(10-12-18)20-15-35-22(27-20)29-21(30)19(8-4-5-13-26-36(25,32)33)28-23(31)34-14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,19,26H,4-5,8,13-14H2,(H,28,31)(H2,25,32,33)(H,27,29,30)/t19-/m0/s1
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294576
PNG
((2S,4S)-4-(((2S,3S,4R,5R)-5-(6-(2-(biphenyl-4-yl)e...)
Show SMILES O[C@@H]1[C@@H](CS[C@@H]2CN[C@@H](C2)C(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NCCc3ccc(cc3)-c3ccccc3)ncnc12
Show InChI InChI=1S/C29H32N6O5S/c36-24-22(14-41-20-12-21(29(38)39)31-13-20)40-28(25(24)37)35-16-34-23-26(32-15-33-27(23)35)30-11-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,15-16,20-22,24-25,28,31,36-37H,10-14H2,(H,38,39)(H,30,32,33)/t20-,21-,22+,24+,25+,28+/m0/s1
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
Histone-Arginine Methyltransferase CARM1


(Mus musculus (mouse))
BDBM27651
PNG
(1-(5-{[(2S)-2-aminopropanamido]methyl}thiophen-3-y...)
Show SMILES C[C@H](N)C(=O)NCc1cc(cs1)-n1nc(cc1C(=O)NCc1ccccc1C)C(F)(F)F
Show InChI InChI=1S/C21H22F3N5O2S/c1-12-5-3-4-6-14(12)9-26-20(31)17-8-18(21(22,23)24)28-29(17)15-7-16(32-11-15)10-27-19(30)13(2)25/h3-8,11,13H,9-10,25H2,1-2H3,(H,26,31)(H,27,30)/t13-/m0/s1
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n/an/a 260n/an/an/an/a9.022



MethylGene Inc



Assay Description
Histone H3 is used as the substrate for CARM-1 enzyme, and the methylation is monitored using tritiated S-Adenosyl-Methionine (SAM) as a methyl donor...


Bioorg Med Chem Lett 19: 1218-23 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.075
BindingDB Entry DOI: 10.7270/Q2K64GC6
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50256947
PNG
((S)-3-chlorobenzyl 1-oxo-1-(4-phenylthiazol-2-ylam...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C23H26ClN5O5S2/c24-18-10-6-7-16(13-18)14-34-23(31)28-19(11-4-5-12-26-36(25,32)33)21(30)29-22-27-20(15-35-22)17-8-2-1-3-9-17/h1-3,6-10,13,15,19,26H,4-5,11-12,14H2,(H,28,31)(H2,25,32,33)(H,27,29,30)/t19-/m0/s1
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50257224
PNG
((S)-benzyl 1-(2-phenyl-1H-imidazol-4-yl)-5-(sulfam...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1cnc([nH]1)-c1ccccc1
Show InChI InChI=1S/C22H27N5O4S/c23-32(29,30)25-14-8-7-13-19(27-22(28)31-16-17-9-3-1-4-10-17)20-15-24-21(26-20)18-11-5-2-6-12-18/h1-6,9-12,15,19,25H,7-8,13-14,16H2,(H,24,26)(H,27,28)(H2,23,29,30)/t19-/m0/s1
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294482
PNG
(CHEMBL552309 | S-tubercidinylhomocysteine)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C15H21N5O5S/c16-8(15(23)24)2-4-26-5-9-10(21)11(22)14(25-9)20-3-1-7-12(17)18-6-19-13(7)20/h1,3,6,8-11,14,21-22H,2,4-5,16H2,(H,23,24)(H2,17,18,19)/t8-,9+,10+,11+,14+/m0/s1
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(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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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells


Bioorg Med Chem Lett 19: 2747-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.113
BindingDB Entry DOI: 10.7270/Q2W37WC2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-Arginine Methyltransferase CARM1


(Mus musculus (mouse))
BDBM27643
PNG
(1-(5-{[(2S)-2-aminopropanamido]methyl}thiophen-2-y...)
Show SMILES COc1ccccc1CNC(=O)c1cc(nn1-c1ccc(CNC(=O)[C@H](C)N)s1)C(F)(F)F
Show InChI InChI=1S/C21H22F3N5O3S/c1-12(25)19(30)27-11-14-7-8-18(33-14)29-15(9-17(28-29)21(22,23)24)20(31)26-10-13-5-3-4-6-16(13)32-2/h3-9,12H,10-11,25H2,1-2H3,(H,26,31)(H,27,30)/t12-/m0/s1
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MethylGene Inc



Assay Description
Histone H3 is used as the substrate for CARM-1 enzyme, and the methylation is monitored using tritiated S-Adenosyl-Methionine (SAM) as a methyl donor...


Bioorg Med Chem Lett 19: 1218-23 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.075
BindingDB Entry DOI: 10.7270/Q2K64GC6
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Homo sapiens (Human))
BDBM50294557
PNG
((2S,4S)-4-(((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS[C@@H]2CN[C@@H](C2)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H20N6O5S/c16-12-9-13(19-4-18-12)21(5-20-9)14-11(23)10(22)8(26-14)3-27-6-1-7(15(24)25)17-2-6/h4-8,10-11,14,17,22-23H,1-3H2,(H,24,25)(H2,16,18,19)/t6-,7-,8+,10+,11+,14+/m0/s1
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNMT3b2


Bioorg Med Chem Lett 19: 2742-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.132
BindingDB Entry DOI: 10.7270/Q2C53KV4
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50257225
PNG
((S)-benzyl 1-(5-phenyl-1H-1,2,4-triazol-3-yl)-5-(s...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nnc([nH]1)-c1ccccc1
Show InChI InChI=1S/C21H26N6O4S/c22-32(29,30)23-14-8-7-13-18(24-21(28)31-15-16-9-3-1-4-10-16)20-25-19(26-27-20)17-11-5-2-6-12-17/h1-6,9-12,18,23H,7-8,13-15H2,(H,24,28)(H2,22,29,30)(H,25,26,27)/t18-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50257093
PNG
((S)-2-(3-(4-fluorobenzyl)ureido)-N-(4-phenylthiazo...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C23H27FN6O4S2/c24-18-11-9-16(10-12-18)14-26-22(32)28-19(8-4-5-13-27-36(25,33)34)21(31)30-23-29-20(15-35-23)17-6-2-1-3-7-17/h1-3,6-7,9-12,15,19,27H,4-5,8,13-14H2,(H2,25,33,34)(H2,26,28,32)(H,29,30,31)/t19-/m0/s1
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n/an/a 350n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50256947
PNG
((S)-3-chlorobenzyl 1-oxo-1-(4-phenylthiazol-2-ylam...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C23H26ClN5O5S2/c24-18-10-6-7-16(13-18)14-34-23(31)28-19(11-4-5-12-26-36(25,32)33)21(30)29-22-27-20(15-35-22)17-8-2-1-3-9-17/h1-3,6-10,13,15,19,26H,4-5,11-12,14H2,(H,28,31)(H2,25,32,33)(H,27,29,30)/t19-/m0/s1
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n/an/a 350n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50257093
PNG
((S)-2-(3-(4-fluorobenzyl)ureido)-N-(4-phenylthiazo...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C23H27FN6O4S2/c24-18-11-9-16(10-12-18)14-26-22(32)28-19(8-4-5-13-27-36(25,33)34)21(31)30-23-29-20(15-35-23)17-6-2-1-3-7-17/h1-3,6-7,9-12,15,19,27H,4-5,8,13-14H2,(H2,25,33,34)(H2,26,28,32)(H,29,30,31)/t19-/m0/s1
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n/an/a 370n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone-Arginine Methyltransferase CARM1


(Mus musculus (mouse))
BDBM27652
PNG
(1-(5-{[(2S)-2-aminopropanamido]methyl}thiophen-3-y...)
Show SMILES COc1cccc(CNC(=O)c2cc(nn2-c2csc(CNC(=O)[C@H](C)N)c2)C(F)(F)F)c1
Show InChI InChI=1S/C21H22F3N5O3S/c1-12(25)19(30)27-10-16-7-14(11-33-16)29-17(8-18(28-29)21(22,23)24)20(31)26-9-13-4-3-5-15(6-13)32-2/h3-8,11-12H,9-10,25H2,1-2H3,(H,26,31)(H,27,30)/t12-/m0/s1
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n/an/a 370n/an/an/an/a9.022



MethylGene Inc



Assay Description
Histone H3 is used as the substrate for CARM-1 enzyme, and the methylation is monitored using tritiated S-Adenosyl-Methionine (SAM) as a methyl donor...


Bioorg Med Chem Lett 19: 1218-23 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.075
BindingDB Entry DOI: 10.7270/Q2K64GC6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50257170
PNG
((S)-benzyl 1-(2-(4-(2-(dimethylamino)ethoxy)phenyl...)
Show SMILES CN(C)CCOc1ccc(cc1)-c1nc(cs1)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H35N5O5S2/c1-31(2)16-17-35-22-13-11-21(12-14-22)25-29-24(19-37-25)23(10-6-7-15-28-38(27,33)34)30-26(32)36-18-20-8-4-3-5-9-20/h3-5,8-9,11-14,19,23,28H,6-7,10,15-18H2,1-2H3,(H,30,32)(H2,27,33,34)/t23-/m0/s1
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n/an/a 390n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50277289
PNG
(CHEMBL507114 | N-(quinolin-8-yl)-6-(sulfamoylamino...)
Show SMILES NS(=O)(=O)NCCCCCC(=O)Nc1cccc2cccnc12
Show InChI InChI=1S/C15H20N4O3S/c16-23(21,22)18-11-3-1-2-9-14(20)19-13-8-4-6-12-7-5-10-17-15(12)13/h4-8,10,18H,1-3,9,11H2,(H,19,20)(H2,16,21,22)
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n/an/a 390n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal histidine-tagged HDAC6 expressed in baculovirus by fluorimetry


Bioorg Med Chem Lett 19: 336-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.081
BindingDB Entry DOI: 10.7270/Q2416WXB
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50257132
PNG
((S)-benzyl 1-(2-phenylthiazol-4-yl)-5-(sulfamoylam...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1csc(n1)-c1ccccc1
Show InChI InChI=1S/C22H26N4O4S2/c23-32(28,29)24-14-8-7-13-19(26-22(27)30-15-17-9-3-1-4-10-17)20-16-31-21(25-20)18-11-5-2-6-12-18/h1-6,9-12,16,19,24H,7-8,13-15H2,(H,26,27)(H2,23,28,29)/t19-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50257224
PNG
((S)-benzyl 1-(2-phenyl-1H-imidazol-4-yl)-5-(sulfam...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1cnc([nH]1)-c1ccccc1
Show InChI InChI=1S/C22H27N5O4S/c23-32(29,30)25-14-8-7-13-19(27-22(28)31-16-17-9-3-1-4-10-17)20-15-24-21(26-20)18-11-5-2-6-12-18/h1-6,9-12,15,19,25H,7-8,13-14,16H2,(H,24,26)(H,27,28)(H2,23,29,30)/t19-/m0/s1
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n/an/a 410n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50256997
PNG
((S)-benzyl 1-(4-(3-methoxyphenyl)thiazol-2-ylamino...)
Show SMILES COc1cccc(c1)-c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1
Show InChI InChI=1S/C24H29N5O6S2/c1-34-19-11-7-10-18(14-19)21-16-36-23(27-21)29-22(30)20(12-5-6-13-26-37(25,32)33)28-24(31)35-15-17-8-3-2-4-9-17/h2-4,7-11,14,16,20,26H,5-6,12-13,15H2,1H3,(H,28,31)(H2,25,32,33)(H,27,29,30)/t20-/m0/s1
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n/an/a 420n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50277292
PNG
(CHEMBL515295 | N-(6-methoxyquinolin-8-yl)-6-(sulfa...)
Show SMILES COc1cc(NC(=O)CCCCCNS(N)(=O)=O)c2ncccc2c1
Show InChI InChI=1S/C16H22N4O4S/c1-24-13-10-12-6-5-8-18-16(12)14(11-13)20-15(21)7-3-2-4-9-19-25(17,22)23/h5-6,8,10-11,19H,2-4,7,9H2,1H3,(H,20,21)(H2,17,22,23)
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n/an/a 440n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal histidine-tagged HDAC6 expressed in baculovirus by fluorimetry


Bioorg Med Chem Lett 19: 336-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.081
BindingDB Entry DOI: 10.7270/Q2416WXB
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50256995
PNG
((S)-benzyl 1-(4,5-diphenylthiazol-2-ylamino)-1-oxo...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(c(s1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C29H31N5O5S2/c30-41(37,38)31-19-11-10-18-24(32-29(36)39-20-21-12-4-1-5-13-21)27(35)34-28-33-25(22-14-6-2-7-15-22)26(40-28)23-16-8-3-9-17-23/h1-9,12-17,24,31H,10-11,18-20H2,(H,32,36)(H2,30,37,38)(H,33,34,35)/t24-/m0/s1
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n/an/a 450n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50256997
PNG
((S)-benzyl 1-(4-(3-methoxyphenyl)thiazol-2-ylamino...)
Show SMILES COc1cccc(c1)-c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1
Show InChI InChI=1S/C24H29N5O6S2/c1-34-19-11-7-10-18(14-19)21-16-36-23(27-21)29-22(30)20(12-5-6-13-26-37(25,32)33)28-24(31)35-15-17-8-3-2-4-9-17/h2-4,7-11,14,16,20,26H,5-6,12-13,15H2,1H3,(H,28,31)(H2,25,32,33)(H,27,29,30)/t20-/m0/s1
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n/an/a 460n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50277329
PNG
((S)-benzyl 1-(6-methoxyquinolin-8-ylamino)-1-oxo-6...)
Show SMILES COc1cc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)c2ncccc2c1
Show InChI InChI=1S/C24H29N5O6S/c1-34-19-14-18-10-7-12-26-22(18)21(15-19)28-23(30)20(11-5-6-13-27-36(25,32)33)29-24(31)35-16-17-8-3-2-4-9-17/h2-4,7-10,12,14-15,20,27H,5-6,11,13,16H2,1H3,(H,28,30)(H,29,31)(H2,25,32,33)/t20-/m0/s1
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n/an/a 460n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry


Bioorg Med Chem Lett 19: 336-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.081
BindingDB Entry DOI: 10.7270/Q2416WXB
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50257223
PNG
((S)-benzyl 5-(sulfamoylamino)-1-(5-(thiophen-2-yl)...)
Show SMILES NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2cc(ccc2[nH]1)-c1cccs1
Show InChI InChI=1S/C24H27N5O4S2/c25-35(31,32)26-13-5-4-9-20(29-24(30)33-16-17-7-2-1-3-8-17)23-27-19-12-11-18(15-21(19)28-23)22-10-6-14-34-22/h1-3,6-8,10-12,14-15,20,26H,4-5,9,13,16H2,(H,27,28)(H,29,30)(H2,25,31,32)/t20-/m0/s1
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n/an/a 480n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50257133
PNG
((S)-benzyl 1-(2-(4-methoxyphenyl)thiazol-4-yl)-5-(...)
Show SMILES COc1ccc(cc1)-c1nc(cs1)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C23H28N4O5S2/c1-31-19-12-10-18(11-13-19)22-26-21(16-33-22)20(9-5-6-14-25-34(24,29)30)27-23(28)32-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,16,20,25H,5-6,9,14-15H2,1H3,(H,27,28)(H2,24,29,30)/t20-/m0/s1
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n/an/a 480n/an/an/an/an/an/a



MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus


Bioorg Med Chem Lett 19: 1866-70 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.075
BindingDB Entry DOI: 10.7270/Q2PV6K7W
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50277290
PNG
(CHEMBL454438 | N-(quinolin-6-yl)-6-(sulfamoylamino...)
Show SMILES NS(=O)(=O)NCCCCCC(=O)Nc1ccc2ncccc2c1
Show InChI InChI=1S/C15H20N4O3S/c16-23(21,22)18-10-3-1-2-6-15(20)19-13-7-8-14-12(11-13)5-4-9-17-14/h4-5,7-9,11,18H,1-3,6,10H2,(H,19,20)(H2,16,21,22)
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal histidine-tagged HDAC6 expressed in baculovirus by fluorimetry


Bioorg Med Chem Lett 19: 336-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.081
BindingDB Entry DOI: 10.7270/Q2416WXB
More data for this
Ligand-Target Pair
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