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Compile Data Set for Download or QSAR

Found 1548 hits with Last Name = 'mazitschek' and Initial = 'r'   
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 6


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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0.130n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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0.260n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
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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1n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50238632
PNG
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(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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2n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50377688
PNG
(CHEMBL260653)
Show SMILES NCCCn1cc(CNc2ccc(cc2)C(=O)NCCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C20H31N7O3/c21-11-5-13-27-15-18(24-26-27)14-23-17-9-7-16(8-10-17)20(29)22-12-4-2-1-3-6-19(28)25-30/h7-10,15,23,30H,1-6,11-14,21H2,(H,22,29)(H,25,28)
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6.60n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
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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21 -43.4n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50377688
PNG
(CHEMBL260653)
Show SMILES NCCCn1cc(CNc2ccc(cc2)C(=O)NCCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C20H31N7O3/c21-11-5-13-27-15-18(24-26-27)14-23-17-9-7-16(8-10-17)20(29)22-12-4-2-1-3-6-19(28)25-30/h7-10,15,23,30H,1-6,11-14,21H2,(H,22,29)(H,25,28)
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23.1n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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24.9n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM22450
PNG
(N-hydroxy-N -(4-{(2R,4S,6R)-4-phenyl-6-[(pyridin-4...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1O[C@@H](CSc2ccncc2)C[C@H](O1)c1ccccc1 |r|
Show InChI InChI=1S/C30H35N3O5S/c34-28(10-6-1-2-7-11-29(35)33-36)32-24-14-12-23(13-15-24)30-37-25(21-39-26-16-18-31-19-17-26)20-27(38-30)22-8-4-3-5-9-22/h3-5,8-9,12-19,25,27,30,36H,1-2,6-7,10-11,20-21H2,(H,32,34)(H,33,35)/t25-,27+,30+/m1/s1
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28 -42.7n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
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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48 -41.4n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM22450
PNG
(N-hydroxy-N -(4-{(2R,4S,6R)-4-phenyl-6-[(pyridin-4...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1O[C@@H](CSc2ccncc2)C[C@H](O1)c1ccccc1 |r|
Show InChI InChI=1S/C30H35N3O5S/c34-28(10-6-1-2-7-11-29(35)33-36)32-24-14-12-23(13-15-24)30-37-25(21-39-26-16-18-31-19-17-26)20-27(38-30)22-8-4-3-5-9-22/h3-5,8-9,12-19,25,27,30,36H,1-2,6-7,10-11,20-21H2,(H,32,34)(H,33,35)/t25-,27+,30+/m1/s1
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88 -39.9n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50238632
PNG
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
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123n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM22449
PNG
(CHEMBL356769 | N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-...)
Show SMILES OCc1ccc(cc1)[C@@H]1C[C@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
Show InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
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142 -38.7n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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300n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM22449
PNG
(CHEMBL356769 | N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-...)
Show SMILES OCc1ccc(cc1)[C@@H]1C[C@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
Show InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
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995 -33.9n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Histone deacetylase 8


(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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2.00E+3 -32.2n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8


(Homo sapiens (Human))
BDBM22450
PNG
(N-hydroxy-N -(4-{(2R,4S,6R)-4-phenyl-6-[(pyridin-4...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1O[C@@H](CSc2ccncc2)C[C@H](O1)c1ccccc1 |r|
Show InChI InChI=1S/C30H35N3O5S/c34-28(10-6-1-2-7-11-29(35)33-36)32-24-14-12-23(13-15-24)30-37-25(21-39-26-16-18-31-19-17-26)20-27(38-30)22-8-4-3-5-9-22/h3-5,8-9,12-19,25,27,30,36H,1-2,6-7,10-11,20-21H2,(H,32,34)(H,33,35)/t25-,27+,30+/m1/s1
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6.10E+3 -29.5n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM22449
PNG
(CHEMBL356769 | N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-...)
Show SMILES OCc1ccc(cc1)[C@@H]1C[C@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
Show InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
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6.30E+3 -29.4n/an/an/an/an/a7.422



University of Notre Dame



Assay Description
To assess the effect of test compounds on histone deacetylase enzyme function in Vitro, a fluorometric assay was performed using HDAC, which incubate...


J Med Chem 51: 2898-906 (2008)


Article DOI: 10.1021/jm7015254
BindingDB Entry DOI: 10.7270/Q2NC5ZG2
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM29590
PNG
(1,2-Dihydro-3H-naphtho[2,1-b]pyran-3-one | CHEMBL8...)
Show SMILES O=C1CCc2c(O1)ccc1ccccc21
Show InChI InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2
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PubMed
>7.50E+4n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM29590
PNG
(1,2-Dihydro-3H-naphtho[2,1-b]pyran-3-one | CHEMBL8...)
Show SMILES O=C1CCc2c(O1)ccc1ccccc21
Show InChI InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2
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>7.50E+4n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 0.150n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem 18: 4103-10 (2010)


Article DOI: 10.1016/j.bmc.2010.03.080
BindingDB Entry DOI: 10.7270/Q2CC11N4
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50143887
PNG
(CHEMBL3759794)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H22N4O3/c24-18(6-2-1-3-7-19(25)23-26)22-21-13-15-8-10-16(11-9-15)17-5-4-12-20-14-17/h4-5,8-14,26H,1-3,6-7H2,(H,22,24)(H,23,25)/b21-13+
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n/an/a 0.5n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143892
PNG
(CHEMBL3759059)
Show SMILES COc1ccc(Br)c(\C=N\NC(=O)CCCCCC(=O)NO)c1
Show InChI InChI=1S/C15H20BrN3O4/c1-23-12-7-8-13(16)11(9-12)10-17-18-14(20)5-3-2-4-6-15(21)19-22/h7-10,22H,2-6H2,1H3,(H,18,20)(H,19,21)/b17-10+
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n/an/a 0.600n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50143884
PNG
(CHEMBL3759982)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H23N3O3/c24-19(9-5-2-6-10-20(25)23-26)22-21-15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1,3-4,7-8,11-15,26H,2,5-6,9-10H2,(H,22,24)(H,23,25)/b21-15+
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n/an/a 0.600n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 0.600n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem 18: 4103-10 (2010)


Article DOI: 10.1016/j.bmc.2010.03.080
BindingDB Entry DOI: 10.7270/Q2CC11N4
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 0.600n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50238632
PNG
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem 18: 4103-10 (2010)


Article DOI: 10.1016/j.bmc.2010.03.080
BindingDB Entry DOI: 10.7270/Q2CC11N4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50238632
PNG
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem 18: 4103-10 (2010)


Article DOI: 10.1016/j.bmc.2010.03.080
BindingDB Entry DOI: 10.7270/Q2CC11N4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143894
PNG
(CHEMBL3759921)
Show SMILES ONC(=O)CCCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H25N3O3/c25-20(10-6-1-2-7-11-21(26)24-27)23-22-16-17-12-14-19(15-13-17)18-8-4-3-5-9-18/h3-5,8-9,12-16,27H,1-2,6-7,10-11H2,(H,23,25)(H,24,26)/b22-16+
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n/an/a 0.700n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50143887
PNG
(CHEMBL3759794)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H22N4O3/c24-18(6-2-1-3-7-19(25)23-26)22-21-13-15-8-10-16(11-9-15)17-5-4-12-20-14-17/h4-5,8-14,26H,1-3,6-7H2,(H,22,24)(H,23,25)/b21-13+
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n/an/a 0.800n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM347485
PNG
(US9790180, ID 019 | US9790180, ID 020)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(NC2CCN(CC2)C(=O)N2CCOCC2)cc1)-c1cccs1
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US Patent
n/an/a 0.900n/an/an/an/an/an/a



REGENACY PHARMACEUTICALS, LLC

US Patent




US Patent US9790180 (2017)


BindingDB Entry DOI: 10.7270/Q2GF0WM8
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM25142
PNG
((3S,6S,9S,15aR)-9-[(2R)-butan-2-yl]-6-[(1-methoxy-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22?,26-,27-,29+,30-/m0/s1
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n/an/a 1n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50238632
PNG
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem 18: 4103-10 (2010)


Article DOI: 10.1016/j.bmc.2010.03.080
BindingDB Entry DOI: 10.7270/Q2CC11N4
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50143894
PNG
(CHEMBL3759921)
Show SMILES ONC(=O)CCCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H25N3O3/c25-20(10-6-1-2-7-11-21(26)24-27)23-22-16-17-12-14-19(15-13-17)18-8-4-3-5-9-18/h3-5,8-9,12-16,27H,1-2,6-7,10-11H2,(H,23,25)(H,24,26)/b22-16+
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n/an/a 1n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM139338
PNG
(US8614223, 124)
Show SMILES ONC(=O)c1cnc(NC2(CC2)c2c(F)cccc2F)nc1
Show InChI InChI=1S/C14H12F2N4O2/c15-9-2-1-3-10(16)11(9)14(4-5-14)19-13-17-6-8(7-18-13)12(21)20-22/h1-3,6-7,22H,4-5H2,(H,20,21)(H,17,18,19)
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n/an/a 1n/an/an/an/a7.425



Acetylon Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were...


US Patent US8614223 (2013)


BindingDB Entry DOI: 10.7270/Q2B27T00
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM139312
PNG
(US8614223, 90)
Show SMILES ONC(=O)c1cnc(NC2(CC2)c2ccccc2Cl)nc1
Show InChI InChI=1S/C14H13ClN4O2/c15-11-4-2-1-3-10(11)14(5-6-14)18-13-16-7-9(8-17-13)12(20)19-21/h1-4,7-8,21H,5-6H2,(H,19,20)(H,16,17,18)
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n/an/a 1n/an/an/an/a7.425



Acetylon Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were...


US Patent US8614223 (2013)


BindingDB Entry DOI: 10.7270/Q2B27T00
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM139258
PNG
(US8614223, 34)
Show SMILES ONC(=O)c1cnc(NCc2cccc(Cl)c2)nc1
Show InChI InChI=1S/C12H11ClN4O2/c13-10-3-1-2-8(4-10)5-14-12-15-6-9(7-16-12)11(18)17-19/h1-4,6-7,19H,5H2,(H,17,18)(H,14,15,16)
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n/an/a 1n/an/an/an/a7.425



Acetylon Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were...


US Patent US8614223 (2013)


BindingDB Entry DOI: 10.7270/Q2B27T00
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM139285
PNG
(US8614223, 62 | US8614223, 66)
Show SMILES C[C@@H](Nc1ncc(cn1)C(=O)NO)c1ccccc1 |r|
Show InChI InChI=1S/C13H14N4O2/c1-9(10-5-3-2-4-6-10)16-13-14-7-11(8-15-13)12(18)17-19/h2-9,19H,1H3,(H,17,18)(H,14,15,16)/t9-/m1/s1
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n/an/a 1n/an/an/an/a7.425



Acetylon Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were...


US Patent US8614223 (2013)


BindingDB Entry DOI: 10.7270/Q2B27T00
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 1n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem 18: 4103-10 (2010)


Article DOI: 10.1016/j.bmc.2010.03.080
BindingDB Entry DOI: 10.7270/Q2CC11N4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143887
PNG
(CHEMBL3759794)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H22N4O3/c24-18(6-2-1-3-7-19(25)23-26)22-21-13-15-8-10-16(11-9-15)17-5-4-12-20-14-17/h4-5,8-14,26H,1-3,6-7H2,(H,22,24)(H,23,25)/b21-13+
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n/an/a 1.10n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50143892
PNG
(CHEMBL3759059)
Show SMILES COc1ccc(Br)c(\C=N\NC(=O)CCCCCC(=O)NO)c1
Show InChI InChI=1S/C15H20BrN3O4/c1-23-12-7-8-13(16)11(9-12)10-17-18-14(20)5-3-2-4-6-15(21)19-22/h7-10,22H,2-6H2,1H3,(H,18,20)(H,19,21)/b17-10+
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n/an/a 1.20n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM347471
PNG
(US9790180, ID 005)
Show SMILES CN1CCN(CC1)C(=O)N1CCC(CC1)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
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n/an/a 1.20n/an/an/an/an/an/a



REGENACY PHARMACEUTICALS, LLC

US Patent




US Patent US9790180 (2017)


BindingDB Entry DOI: 10.7270/Q2GF0WM8
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50143886
PNG
(CHEMBL3758870)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C19H22N4O3/c24-18(7-2-1-3-8-19(25)23-26)22-21-14-15-9-11-16(12-10-15)17-6-4-5-13-20-17/h4-6,9-14,26H,1-3,7-8H2,(H,22,24)(H,23,25)/b21-14+
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n/an/a 1.40n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50143884
PNG
(CHEMBL3759982)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H23N3O3/c24-19(9-5-2-6-10-20(25)23-26)22-21-15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1,3-4,7-8,11-15,26H,2,5-6,9-10H2,(H,22,24)(H,23,25)/b21-15+
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n/an/a 1.40n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM213161
PNG
(US9278963, 008)
Show SMILES COc1ccc(NC(=O)N2CCC(CC2)(Nc2ncc(cn2)C(=O)NO)c2ccccc2)cc1
Show InChI InChI=1S/C24H26N6O4/c1-34-20-9-7-19(8-10-20)27-23(32)30-13-11-24(12-14-30,18-5-3-2-4-6-18)28-22-25-15-17(16-26-22)21(31)29-33/h2-10,15-16,33H,11-14H2,1H3,(H,27,32)(H,29,31)(H,25,26,28)
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n/an/a 1.5n/an/an/an/a7.425



Acetylon Pharmaceuticals, Inc.

US Patent


Assay Description
The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentrat...


US Patent US9278963 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5M0K
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM213156
PNG
(US9278963, 003)
Show SMILES CC(=O)N1CCC(CC1)(Nc1ncc(cn1)C(=O)NO)c1ccccc1
Show InChI InChI=1S/C18H21N5O3/c1-13(24)23-9-7-18(8-10-23,15-5-3-2-4-6-15)21-17-19-11-14(12-20-17)16(25)22-26/h2-6,11-12,26H,7-10H2,1H3,(H,22,25)(H,19,20,21)
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n/an/a 1.60n/an/an/an/a7.425



Acetylon Pharmaceuticals, Inc.

US Patent


Assay Description
The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentrat...


US Patent US9278963 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5M0K
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50143891
PNG
(CHEMBL3758735)
Show SMILES ONC(=O)CCCCCC(=O)N\N=C\c1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C18H21N3O3S/c22-17(6-2-1-3-7-18(23)21-24)20-19-13-14-8-10-15(11-9-14)16-5-4-12-25-16/h4-5,8-13,24H,1-3,6-7H2,(H,20,22)(H,21,23)/b19-13+
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Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 using acetyllysine tripeptide coupled with 7-amino-4-methylcoumarin as substrate by fluorescence assay


Bioorg Med Chem Lett 26: 1265-71 (2016)


BindingDB Entry DOI: 10.7270/Q2H99714
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM213169
PNG
(US9278963, 016)
Show SMILES CNC(=O)N1CCC(CC1)(Nc1ncc(cn1)C(=O)NO)c1ccccc1
Show InChI InChI=1S/C18H22N6O3/c1-19-17(26)24-9-7-18(8-10-24,14-5-3-2-4-6-14)22-16-20-11-13(12-21-16)15(25)23-27/h2-6,11-12,27H,7-10H2,1H3,(H,19,26)(H,23,25)(H,20,21,22)
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n/an/a 1.70n/an/an/an/a7.425



Acetylon Pharmaceuticals, Inc.

US Patent


Assay Description
The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentrat...


US Patent US9278963 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5M0K
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM213163
PNG
(US9278963, 010)
Show SMILES ONC(=O)c1cnc(NC2(CCN(CC2)C(=O)Nc2ccccc2F)c2ccccc2)nc1
Show InChI InChI=1S/C23H23FN6O3/c24-18-8-4-5-9-19(18)27-22(32)30-12-10-23(11-13-30,17-6-2-1-3-7-17)28-21-25-14-16(15-26-21)20(31)29-33/h1-9,14-15,33H,10-13H2,(H,27,32)(H,29,31)(H,25,26,28)
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n/an/a 1.70n/an/an/an/a7.425



Acetylon Pharmaceuticals, Inc.

US Patent


Assay Description
The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentrat...


US Patent US9278963 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5M0K
More data for this
Ligand-Target Pair
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