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PubMed code 20452225

Compile data set for download or QSAR
Found 49 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
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50320744
PNG
(CHEMBL1164227 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNS(=O)(=O)C(F)(F)F)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C25H40F3NO4S/c1-17(6-3-4-13-29-34(32,33)25(26,27)28)22-10-11-23-19(7-5-12-24(22,23)2)9-8-18-14-20(30)16-21(31)15-18/h8-9,17,20-23,29-31H,3-7,10-16H2,1-2H3/b19-9+/t17-,20-,21-,22-,23+,24-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50320746
PNG
(CHEMBL1165164 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C30H45NO4S/c1-22(9-6-7-18-31-36(34,35)27-11-4-3-5-12-27)28-15-16-29-24(10-8-17-30(28,29)2)14-13-23-19-25(32)21-26(33)20-23/h3-5,11-14,22,25-26,28-29,31-33H,6-10,15-21H2,1-2H3/b24-14+/t22-,25-,26-,28-,29+,30-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50320745
PNG
(CHEMBL1165082 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES CCCCS(=O)(=O)NCCCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C28H49NO4S/c1-4-5-17-34(32,33)29-16-7-6-9-21(2)26-13-14-27-23(10-8-15-28(26,27)3)12-11-22-18-24(30)20-25(31)19-22/h11-12,21,24-27,29-31H,4-10,13-20H2,1-3H3/b23-12+/t21-,24-,25-,26-,27+,28-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50320738
PNG
(CHEMBL1164212 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNC(=O)CS)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C26H43NO3S/c1-18(6-3-4-13-27-25(30)17-31)23-10-11-24-20(7-5-12-26(23,24)2)9-8-19-14-21(28)16-22(29)15-19/h8-9,18,21-24,28-29,31H,3-7,10-17H2,1-2H3,(H,27,30)/b20-9+/t18-,21-,22-,23-,24+,26-/m1/s1
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n/an/a 36n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50320735
PNG
(CHEMBL1164992 | triciferol)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@@H](O)C1
Show InChI InChI=1S/C26H39NO4/c1-17(6-11-25(30)27-31)13-18(2)23-9-10-24-20(5-4-12-26(23,24)3)8-7-19-14-21(28)16-22(29)15-19/h6-8,11,13,18,21-24,28-29,31H,4-5,9-10,12,14-16H2,1-3H3,(H,27,30)/b11-6+,17-13+,19-7-,20-8+/t18-,21+,22-,23-,24+,26-/m1/s1
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n/an/a 87n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(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 150n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50320737
PNG
((R)-N-(2-Aminophenyl)-6-((1R,3aS,7aR,E)-4-(2-((3R,...)
Show SMILES C[C@H](CCCCC(=O)Nc1ccccc1N)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C31H46N2O3/c1-21(8-3-6-12-30(36)33-29-11-5-4-10-28(29)32)26-15-16-27-23(9-7-17-31(26,27)2)14-13-22-18-24(34)20-25(35)19-22/h4-5,10-11,13-14,21,24-27,34-35H,3,6-9,12,15-20,32H2,1-2H3,(H,33,36)/b23-14+/t21-,24-,25-,26-,27+,31-/m1/s1
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n/an/a 185n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50320748
PNG
(CHEMBL1164243 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCCNS(N)(=O)=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C25H44N2O4S/c1-18(7-4-3-5-14-27-32(26,30)31)23-11-12-24-20(8-6-13-25(23,24)2)10-9-19-15-21(28)17-22(29)16-19/h9-10,18,21-24,27-29H,3-8,11-17H2,1-2H3,(H2,26,30,31)/b20-10+/t18-,21-,22-,23-,24+,25-/m1/s1
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n/an/a 196n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase


(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



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50320742
PNG
(CHEMBL1164225 | N-((R)-4-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCNS(C)(=O)=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C24H41NO4S/c1-17(6-5-13-25-30(3,28)29)22-10-11-23-19(7-4-12-24(22,23)2)9-8-18-14-20(26)16-21(27)15-18/h8-9,17,20-23,25-27H,4-7,10-16H2,1-3H3/b19-9+/t17-,20-,21-,22-,23+,24-/m1/s1
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n/an/a 213n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50320736
PNG
((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...)
Show SMILES C[C@H](CCCCC(=O)NO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C25H41NO4/c1-17(6-3-4-8-24(29)26-30)22-11-12-23-19(7-5-13-25(22,23)2)10-9-18-14-20(27)16-21(28)15-18/h9-10,17,20-23,27-28,30H,3-8,11-16H2,1-2H3,(H,26,29)/b19-10+/t17-,20-,21-,22-,23+,25-/m1/s1
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n/an/a 248n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50320747
PNG
(CHEMBL1164241 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNS(N)(=O)=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C24H42N2O4S/c1-17(6-3-4-13-26-31(25,29)30)22-10-11-23-19(7-5-12-24(22,23)2)9-8-18-14-20(27)16-21(28)15-18/h8-9,17,20-23,26-28H,3-7,10-16H2,1-2H3,(H2,25,29,30)/b19-9+/t17-,20-,21-,22-,23+,24-/m1/s1
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n/an/a 280n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50320743
PNG
(CHEMBL1164226 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNS(C)(=O)=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C25H43NO4S/c1-18(7-4-5-14-26-31(3,29)30)23-11-12-24-20(8-6-13-25(23,24)2)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,26-28H,4-8,11-17H2,1-3H3/b20-10+/t18-,21-,22-,23-,24+,25-/m1/s1
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n/an/a 321n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
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 350n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50320741
PNG
((R)-N-(2-Aminophenyl)-5-((1R,3aS,7aR,E)-4-(2-((3R,...)
Show SMILES C[C@H](CCCC(=O)Nc1ccccc1N)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C30H44N2O3/c1-20(7-5-11-29(35)32-28-10-4-3-9-27(28)31)25-14-15-26-22(8-6-16-30(25,26)2)13-12-21-17-23(33)19-24(34)18-21/h3-4,9-10,12-13,20,23-26,33-34H,5-8,11,14-19,31H2,1-2H3,(H,32,35)/b22-13+/t20-,23-,24-,25-,26+,30-/m1/s1
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n/an/a 524n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM50320735
PNG
(CHEMBL1164992 | triciferol)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@@H](O)C1
Show InChI InChI=1S/C26H39NO4/c1-17(6-11-25(30)27-31)13-18(2)23-9-10-24-20(5-4-12-26(23,24)3)8-7-19-14-21(28)16-22(29)15-19/h6-8,11,13,18,21-24,28-29,31H,4-5,9-10,12,14-16H2,1-3H3,(H,27,30)/b11-6+,17-13+,19-7-,20-8+/t18-,21+,22-,23-,24+,26-/m1/s1
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n/an/a 580n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM50320738
PNG
(CHEMBL1164212 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNC(=O)CS)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C26H43NO3S/c1-18(6-3-4-13-27-25(30)17-31)23-10-11-24-20(7-5-12-26(23,24)2)9-8-19-14-21(28)16-22(29)15-19/h8-9,18,21-24,28-29,31H,3-7,10-17H2,1-2H3,(H,27,30)/b20-9+/t18-,21-,22-,23-,24+,26-/m1/s1
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n/an/a 1.75E+3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM50320736
PNG
((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...)
Show SMILES C[C@H](CCCCC(=O)NO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C25H41NO4/c1-17(6-3-4-8-24(29)26-30)22-11-12-23-19(7-5-13-25(22,23)2)10-9-18-14-20(27)16-21(28)15-18/h9-10,17,20-23,27-28,30H,3-8,11-16H2,1-2H3,(H,26,29)/b19-10+/t17-,20-,21-,22-,23+,25-/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50320740
PNG
((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...)
Show SMILES C[C@H](CCCC(=O)NO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C24H39NO4/c1-16(5-3-7-23(28)25-29)21-10-11-22-18(6-4-12-24(21,22)2)9-8-17-13-19(26)15-20(27)14-17/h8-9,16,19-22,26-27,29H,3-7,10-15H2,1-2H3,(H,25,28)/b18-9+/t16-,19-,20-,21-,22+,24-/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM50320740
PNG
((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...)
Show SMILES C[C@H](CCCC(=O)NO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C24H39NO4/c1-16(5-3-7-23(28)25-29)21-10-11-22-18(6-4-12-24(21,22)2)9-8-17-13-19(26)15-20(27)14-17/h8-9,16,19-22,26-27,29H,3-7,10-15H2,1-2H3,(H,25,28)/b18-9+/t16-,19-,20-,21-,22+,24-/m1/s1
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n/an/a 9.30E+3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50320735
PNG
(CHEMBL1164992 | triciferol)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@@H](O)C1
Show InChI InChI=1S/C26H39NO4/c1-17(6-11-25(30)27-31)13-18(2)23-9-10-24-20(5-4-12-26(23,24)3)8-7-19-14-21(28)16-22(29)15-19/h6-8,11,13,18,21-24,28-29,31H,4-5,9-10,12,14-16H2,1-3H3,(H,27,30)/b11-6+,17-13+,19-7-,20-8+/t18-,21+,22-,23-,24+,26-/m1/s1
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n/an/a 1.04E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50320735
PNG
(CHEMBL1164992 | triciferol)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@@H](O)C1
Show InChI InChI=1S/C26H39NO4/c1-17(6-11-25(30)27-31)13-18(2)23-9-10-24-20(5-4-12-26(23,24)3)8-7-19-14-21(28)16-22(29)15-19/h6-8,11,13,18,21-24,28-29,31H,4-5,9-10,12,14-16H2,1-3H3,(H,27,30)/b11-6+,17-13+,19-7-,20-8+/t18-,21+,22-,23-,24+,26-/m1/s1
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n/an/a 1.33E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50320736
PNG
((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...)
Show SMILES C[C@H](CCCCC(=O)NO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C25H41NO4/c1-17(6-3-4-8-24(29)26-30)22-11-12-23-19(7-5-13-25(22,23)2)10-9-18-14-20(27)16-21(28)15-18/h9-10,17,20-23,27-28,30H,3-8,11-16H2,1-2H3,(H,26,29)/b19-10+/t17-,20-,21-,22-,23+,25-/m1/s1
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n/an/a 1.45E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50320736
PNG
((R)-5-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...)
Show SMILES C[C@H](CCCCC(=O)NO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C25H41NO4/c1-17(6-3-4-8-24(29)26-30)22-11-12-23-19(7-5-13-25(22,23)2)10-9-18-14-20(27)16-21(28)15-18/h9-10,17,20-23,27-28,30H,3-8,11-16H2,1-2H3,(H,26,29)/b19-10+/t17-,20-,21-,22-,23+,25-/m1/s1
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n/an/a 1.65E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM50320748
PNG
(CHEMBL1164243 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCCNS(N)(=O)=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C25H44N2O4S/c1-18(7-4-3-5-14-27-32(26,30)31)23-11-12-24-20(8-6-13-25(23,24)2)10-9-19-15-21(28)17-22(29)16-19/h9-10,18,21-24,27-29H,3-8,11-17H2,1-2H3,(H2,26,30,31)/b20-10+/t18-,21-,22-,23-,24+,25-/m1/s1
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n/an/a 3.16E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50320738
PNG
(CHEMBL1164212 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNC(=O)CS)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C26H43NO3S/c1-18(6-3-4-13-27-25(30)17-31)23-10-11-24-20(7-5-12-26(23,24)2)9-8-19-14-21(28)16-22(29)15-19/h8-9,18,21-24,28-29,31H,3-7,10-17H2,1-2H3,(H,27,30)/b20-9+/t18-,21-,22-,23-,24+,26-/m1/s1
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n/an/a 3.23E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50320739
PNG
((R)-7-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...)
Show SMILES CNC(=O)C(=O)CCCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C27H43NO4/c1-18(7-4-5-9-25(31)26(32)28-3)23-12-13-24-20(8-6-14-27(23,24)2)11-10-19-15-21(29)17-22(30)16-19/h10-11,18,21-24,29-30H,4-9,12-17H2,1-3H3,(H,28,32)/b20-11+/t18-,21-,22-,23-,24+,27-/m1/s1
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n/an/a 3.60E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM50320747
PNG
(CHEMBL1164241 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNS(N)(=O)=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C24H42N2O4S/c1-17(6-3-4-13-26-31(25,29)30)22-10-11-23-19(7-5-12-24(22,23)2)9-8-18-14-20(27)16-21(28)15-18/h8-9,17,20-23,26-28H,3-7,10-16H2,1-2H3,(H2,25,29,30)/b19-9+/t17-,20-,21-,22-,23+,24-/m1/s1
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n/an/a 5.04E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM50320739
PNG
((R)-7-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...)
Show SMILES CNC(=O)C(=O)CCCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C27H43NO4/c1-18(7-4-5-9-25(31)26(32)28-3)23-12-13-24-20(8-6-14-27(23,24)2)11-10-19-15-21(29)17-22(30)16-19/h10-11,18,21-24,29-30H,4-9,12-17H2,1-3H3,(H,28,32)/b20-11+/t18-,21-,22-,23-,24+,27-/m1/s1
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n/an/a 6.40E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM50320742
PNG
(CHEMBL1164225 | N-((R)-4-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCNS(C)(=O)=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C24H41NO4S/c1-17(6-5-13-25-30(3,28)29)22-10-11-23-19(7-4-12-24(22,23)2)9-8-18-14-20(26)16-21(27)15-18/h8-9,17,20-23,25-27H,4-7,10-16H2,1-3H3/b19-9+/t17-,20-,21-,22-,23+,24-/m1/s1
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n/an/a 7.13E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM50320737
PNG
((R)-N-(2-Aminophenyl)-6-((1R,3aS,7aR,E)-4-(2-((3R,...)
Show SMILES C[C@H](CCCCC(=O)Nc1ccccc1N)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C31H46N2O3/c1-21(8-3-6-12-30(36)33-29-11-5-4-10-28(29)32)26-15-16-27-23(9-7-17-31(26,27)2)14-13-22-18-24(34)20-25(35)19-22/h4-5,10-11,13-14,21,24-27,34-35H,3,6-9,12,15-20,32H2,1-2H3,(H,33,36)/b23-14+/t21-,24-,25-,26-,27+,31-/m1/s1
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n/an/a 8.11E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50320739
PNG
((R)-7-((1R,3aS,7aR,E)-4-(2-((3R,5R)-3,5-Dihydroxyc...)
Show SMILES CNC(=O)C(=O)CCCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C27H43NO4/c1-18(7-4-5-9-25(31)26(32)28-3)23-12-13-24-20(8-6-14-27(23,24)2)11-10-19-15-21(29)17-22(30)16-19/h10-11,18,21-24,29-30H,4-9,12-17H2,1-3H3,(H,28,32)/b20-11+/t18-,21-,22-,23-,24+,27-/m1/s1
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n/an/a 9.04E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50320738
PNG
(CHEMBL1164212 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNC(=O)CS)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C26H43NO3S/c1-18(6-3-4-13-27-25(30)17-31)23-10-11-24-20(7-5-12-26(23,24)2)9-8-19-14-21(28)16-22(29)15-19/h8-9,18,21-24,28-29,31H,3-7,10-17H2,1-2H3,(H,27,30)/b20-9+/t18-,21-,22-,23-,24+,26-/m1/s1
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n/an/a 9.63E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM50320745
PNG
(CHEMBL1165082 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES CCCCS(=O)(=O)NCCCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C28H49NO4S/c1-4-5-17-34(32,33)29-16-7-6-9-21(2)26-13-14-27-23(10-8-15-28(26,27)3)12-11-22-18-24(30)20-25(31)19-22/h11-12,21,24-27,29-31H,4-10,13-20H2,1-3H3/b23-12+/t21-,24-,25-,26-,27+,28-/m1/s1
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n/an/a 1.01E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50320737
PNG
((R)-N-(2-Aminophenyl)-6-((1R,3aS,7aR,E)-4-(2-((3R,...)
Show SMILES C[C@H](CCCCC(=O)Nc1ccccc1N)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C31H46N2O3/c1-21(8-3-6-12-30(36)33-29-11-5-4-10-28(29)32)26-15-16-27-23(9-7-17-31(26,27)2)14-13-22-18-24(34)20-25(35)19-22/h4-5,10-11,13-14,21,24-27,34-35H,3,6-9,12,15-20,32H2,1-2H3,(H,33,36)/b23-14+/t21-,24-,25-,26-,27+,31-/m1/s1
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n/an/a 1.04E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM50320744
PNG
(CHEMBL1164227 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNS(=O)(=O)C(F)(F)F)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C25H40F3NO4S/c1-17(6-3-4-13-29-34(32,33)25(26,27)28)22-10-11-23-19(7-5-12-24(22,23)2)9-8-18-14-20(30)16-21(31)15-18/h8-9,17,20-23,29-31H,3-7,10-16H2,1-2H3/b19-9+/t17-,20-,21-,22-,23+,24-/m1/s1
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n/an/a 1.53E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50320737
PNG
((R)-N-(2-Aminophenyl)-6-((1R,3aS,7aR,E)-4-(2-((3R,...)
Show SMILES C[C@H](CCCCC(=O)Nc1ccccc1N)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C31H46N2O3/c1-21(8-3-6-12-30(36)33-29-11-5-4-10-28(29)32)26-15-16-27-23(9-7-17-31(26,27)2)14-13-22-18-24(34)20-25(35)19-22/h4-5,10-11,13-14,21,24-27,34-35H,3,6-9,12,15-20,32H2,1-2H3,(H,33,36)/b23-14+/t21-,24-,25-,26-,27+,31-/m1/s1
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n/an/a 1.89E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM50320743
PNG
(CHEMBL1164226 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNS(C)(=O)=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C25H43NO4S/c1-18(7-4-5-14-26-31(3,29)30)23-11-12-24-20(8-6-13-25(23,24)2)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,26-28H,4-8,11-17H2,1-3H3/b20-10+/t18-,21-,22-,23-,24+,25-/m1/s1
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n/an/a 1.91E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM50320746
PNG
(CHEMBL1165164 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C30H45NO4S/c1-22(9-6-7-18-31-36(34,35)27-11-4-3-5-12-27)28-15-16-29-24(10-8-17-30(28,29)2)14-13-23-19-25(32)21-26(33)20-23/h3-5,11-14,22,25-26,28-29,31-33H,6-10,15-21H2,1-2H3/b24-14+/t22-,25-,26-,28-,29+,30-/m1/s1
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n/an/a 2.93E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (human))
BDBM50320741
PNG
((R)-N-(2-Aminophenyl)-5-((1R,3aS,7aR,E)-4-(2-((3R,...)
Show SMILES C[C@H](CCCC(=O)Nc1ccccc1N)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C30H44N2O3/c1-20(7-5-11-29(35)32-28-10-4-3-9-27(28)31)25-14-15-26-22(8-6-16-30(25,26)2)13-12-21-17-23(33)19-24(34)18-21/h3-4,9-10,12-13,20,23-26,33-34H,5-8,11,14-19,31H2,1-2H3,(H,32,35)/b22-13+/t20-,23-,24-,25-,26+,30-/m1/s1
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n/an/a 3.30E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50320741
PNG
((R)-N-(2-Aminophenyl)-5-((1R,3aS,7aR,E)-4-(2-((3R,...)
Show SMILES C[C@H](CCCC(=O)Nc1ccccc1N)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C30H44N2O3/c1-20(7-5-11-29(35)32-28-10-4-3-9-27(28)31)25-14-15-26-22(8-6-16-30(25,26)2)13-12-21-17-23(33)19-24(34)18-21/h3-4,9-10,12-13,20,23-26,33-34H,5-8,11,14-19,31H2,1-2H3,(H,32,35)/b22-13+/t20-,23-,24-,25-,26+,30-/m1/s1
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n/an/a 4.60E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50320747
PNG
(CHEMBL1164241 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNS(N)(=O)=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C24H42N2O4S/c1-17(6-3-4-13-26-31(25,29)30)22-10-11-23-19(7-5-12-24(22,23)2)9-8-18-14-20(27)16-21(28)15-18/h8-9,17,20-23,26-28H,3-7,10-16H2,1-2H3,(H2,25,29,30)/b19-9+/t17-,20-,21-,22-,23+,24-/m1/s1
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n/an/a 4.70E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50320746
PNG
(CHEMBL1165164 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C30H45NO4S/c1-22(9-6-7-18-31-36(34,35)27-11-4-3-5-12-27)28-15-16-29-24(10-8-17-30(28,29)2)14-13-23-19-25(32)21-26(33)20-23/h3-5,11-14,22,25-26,28-29,31-33H,6-10,15-21H2,1-2H3/b24-14+/t22-,25-,26-,28-,29+,30-/m1/s1
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n/an/a 5.08E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50320748
PNG
(CHEMBL1164243 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCCNS(N)(=O)=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C25H44N2O4S/c1-18(7-4-3-5-14-27-32(26,30)31)23-11-12-24-20(8-6-13-25(23,24)2)10-9-19-15-21(28)17-22(29)16-19/h9-10,18,21-24,27-29H,3-8,11-17H2,1-2H3,(H2,26,30,31)/b20-10+/t18-,21-,22-,23-,24+,25-/m1/s1
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n/an/a 6.05E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50320744
PNG
(CHEMBL1164227 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNS(=O)(=O)C(F)(F)F)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C25H40F3NO4S/c1-17(6-3-4-13-29-34(32,33)25(26,27)28)22-10-11-23-19(7-5-12-24(22,23)2)9-8-18-14-20(30)16-21(31)15-18/h8-9,17,20-23,29-31H,3-7,10-16H2,1-2H3/b19-9+/t17-,20-,21-,22-,23+,24-/m1/s1
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n/an/a 6.95E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50320743
PNG
(CHEMBL1164226 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCCNS(C)(=O)=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C25H43NO4S/c1-18(7-4-5-14-26-31(3,29)30)23-11-12-24-20(8-6-13-25(23,24)2)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,26-28H,4-8,11-17H2,1-3H3/b20-10+/t18-,21-,22-,23-,24+,25-/m1/s1
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n/an/a 7.18E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50320745
PNG
(CHEMBL1165082 | N-((R)-5-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES CCCCS(=O)(=O)NCCCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C28H49NO4S/c1-4-5-17-34(32,33)29-16-7-6-9-21(2)26-13-14-27-23(10-8-15-28(26,27)3)12-11-22-18-24(30)20-25(31)19-22/h11-12,21,24-27,29-31H,4-10,13-20H2,1-3H3/b23-12+/t21-,24-,25-,26-,27+,28-/m1/s1
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n/an/a 7.25E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50320742
PNG
(CHEMBL1164225 | N-((R)-4-((1R,3aS,7aR,E)-4-(2-((3R...)
Show SMILES C[C@H](CCCNS(C)(=O)=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1
Show InChI InChI=1S/C24H41NO4S/c1-17(6-5-13-25-30(3,28)29)22-10-11-23-19(7-4-12-24(22,23)2)9-8-18-14-20(26)16-21(27)15-18/h8-9,17,20-23,25-27H,4-7,10-16H2,1-3H3/b19-9+/t17-,20-,21-,22-,23+,24-/m1/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.30E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 after 10 mins by fluorometric assay


Bioorg Med Chem 18: 4119-37 (2010)


Article DOI: 10.1016/j.bmc.2010.03.078
BindingDB Entry DOI: 10.7270/Q2154J17
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%