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Compile Data Set for Download or QSAR

Found 210 hits with Last Name = 'maeda' and Initial = 's'   
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))
BDBM19152
PNG
((1S,7R,10S,16E,21R)-21-methyl-7-(propan-2-yl)-2-ox...)
Show SMILES CC(C)[C@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)CNC1=O |r,t:13|
Show InChI InChI=1S/C20H30N4O6S2/c1-11(2)17-20(29)21-9-16(26)30-13-6-4-5-7-31-32-10-14(19(28)24-17)23-18(27)12(3)22-15(25)8-13/h4,6,11-14,17H,5,7-10H2,1-3H3,(H,21,29)(H,22,25)(H,23,27)(H,24,28)/b6-4+/t12-,13-,14-,17-/m1/s1
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n/an/a 1.60n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19153
PNG
((1S,7R,10S,16E,21R)-7,21-bis(propan-2-yl)-2-oxa-12...)
Show SMILES CC(C)[C@H]1NC(=O)C[C@@H]2OC(=O)CNC(=O)[C@H](NC(=O)[C@@H](CSSCC\C=C\2)NC1=O)C(C)C |r,t:26|
Show InChI InChI=1S/C22H34N4O6S2/c1-12(2)18-21(30)23-10-17(28)32-14-7-5-6-8-33-34-11-15(20(29)26-18)24-22(31)19(13(3)4)25-16(27)9-14/h5,7,12-15,18-19H,6,8-11H2,1-4H3,(H,23,30)(H,24,31)(H,25,27)(H,26,29)/b7-5+/t14-,15-,18-,19-/m1/s1
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n/an/a 1.60n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50222736
PNG
(CHEMBL241555 | cyclo(-L-Am7(S2Py)-Aib-L-Ser(Bzl)-D...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](COCc2ccccc2)NC1=O
Show InChI InChI=1S/C31H41N5O5S2/c1-31(2)30(40)34-24(21-41-20-22-12-5-3-6-13-22)29(39)36-18-11-15-25(36)28(38)33-23(27(37)35-31)14-7-4-10-19-42-43-26-16-8-9-17-32-26/h3,5-6,8-9,12-13,16-17,23-25H,4,7,10-11,14-15,18-21H2,1-2H3,(H,33,38)(H,34,40)(H,35,37)/t23-,24-,25+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50222728
PNG
(CHEMBL394261 | cyclo(-L-Am7(S2Py)-A2in-L-Ala-D-Pro...)
Show SMILES C[C@@H]1NC(=O)C2(Cc3ccccc3C2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H37N5O4S2/c1-20-28(38)35-16-9-13-24(35)27(37)33-23(12-3-2-8-17-40-41-25-14-6-7-15-31-25)26(36)34-30(29(39)32-20)18-21-10-4-5-11-22(21)19-30/h4-7,10-11,14-15,20,23-24H,2-3,8-9,12-13,16-19H2,1H3,(H,32,39)(H,33,37)(H,34,36)/t20-,23-,24+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50222732
PNG
((5S,11S,13aR)-5-benzyl-8,8-dimethyl-11-[5-(pyridin...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C30H39N5O4S2/c1-30(2)29(39)33-23(20-21-12-5-3-6-13-21)28(38)35-18-11-15-24(35)27(37)32-22(26(36)34-30)14-7-4-10-19-40-41-25-16-8-9-17-31-25/h3,5-6,8-9,12-13,16-17,22-24H,4,7,10-11,14-15,18-20H2,1-2H3,(H,32,37)(H,33,39)(H,34,36)/t22-,23-,24+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
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 1.90n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50222728
PNG
(CHEMBL394261 | cyclo(-L-Am7(S2Py)-A2in-L-Ala-D-Pro...)
Show SMILES C[C@@H]1NC(=O)C2(Cc3ccccc3C2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H37N5O4S2/c1-20-28(38)35-16-9-13-24(35)27(37)33-23(12-3-2-8-17-40-41-25-14-6-7-15-31-25)26(36)34-30(29(39)32-20)18-21-10-4-5-11-22(21)19-30/h4-7,10-11,14-15,20,23-24H,2-3,8-9,12-13,16-19H2,1H3,(H,32,39)(H,33,37)(H,34,36)/t20-,23-,24+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 4


(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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Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50222730
PNG
(CHEMBL393464 | cyclo(-L-Am7(S2Py)-L-2MePhe-L-Ala-D...)
Show SMILES C[C@@H]1NC(=O)[C@](C)(Cc2ccccc2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H39N5O4S2/c1-21-28(38)35-18-11-15-24(35)27(37)33-23(14-7-4-10-19-40-41-25-16-8-9-17-31-25)26(36)34-30(2,29(39)32-21)20-22-12-5-3-6-13-22/h3,5-6,8-9,12-13,16-17,21,23-24H,4,7,10-11,14-15,18-20H2,1-2H3,(H,32,39)(H,33,37)(H,34,36)/t21-,23-,24+,30-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50222735
PNG
(CHEMBL390991 | cyclo(-L-Am7(S2Py)-D-A1in-L-Ala-D-P...)
Show SMILES C[C@@H]1NC(=O)[C@@]2(CCc3ccccc23)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H37N5O4S2/c1-20-28(38)35-18-9-13-24(35)27(37)33-23(12-3-2-8-19-40-41-25-14-6-7-17-31-25)26(36)34-30(29(39)32-20)16-15-21-10-4-5-11-22(21)30/h4-7,10-11,14,17,20,23-24H,2-3,8-9,12-13,15-16,18-19H2,1H3,(H,32,39)(H,33,37)(H,34,36)/t20-,23-,24+,30-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50222729
PNG
(CHEMBL391384 | cyclo(-L-Am7(S2Py)-Aib-L-Ph5-D-Pro-...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCc2ccccc2)NC1=O
Show InChI InChI=1S/C32H43N5O4S2/c1-32(2)31(41)35-25(17-11-15-23-13-5-3-6-14-23)30(40)37-21-12-18-26(37)29(39)34-24(28(38)36-32)16-7-4-10-22-42-43-27-19-8-9-20-33-27/h3,5-6,8-9,13-14,19-20,24-26H,4,7,10-12,15-18,21-22H2,1-2H3,(H,34,39)(H,35,41)(H,36,38)/t24-,25-,26+/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50222735
PNG
(CHEMBL390991 | cyclo(-L-Am7(S2Py)-D-A1in-L-Ala-D-P...)
Show SMILES C[C@@H]1NC(=O)[C@@]2(CCc3ccccc23)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H37N5O4S2/c1-20-28(38)35-18-9-13-24(35)27(37)33-23(12-3-2-8-19-40-41-25-14-6-7-17-31-25)26(36)34-30(29(39)32-20)16-15-21-10-4-5-11-22(21)30/h4-7,10-11,14,17,20,23-24H,2-3,8-9,12-13,15-16,18-19H2,1H3,(H,32,39)(H,33,37)(H,34,36)/t20-,23-,24+,30-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Mus musculus)
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 2.80n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC6 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50222736
PNG
(CHEMBL241555 | cyclo(-L-Am7(S2Py)-Aib-L-Ser(Bzl)-D...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](COCc2ccccc2)NC1=O
Show InChI InChI=1S/C31H41N5O5S2/c1-31(2)30(40)34-24(21-41-20-22-12-5-3-6-13-22)29(39)36-18-11-15-25(36)28(38)33-23(27(37)35-31)14-7-4-10-19-42-43-26-16-8-9-17-32-26/h3,5-6,8-9,12-13,16-17,23-25H,4,7,10-11,14-15,18-21H2,1-2H3,(H,33,38)(H,34,40)(H,35,37)/t23-,24-,25+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50222738
PNG
(CHEMBL391383 | cyclo(-L-Am7(S2Py)-Aib-L-Ph4-D-Pro-...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC1=O
Show InChI InChI=1S/C31H41N5O4S2/c1-31(2)30(40)34-24(18-17-22-12-5-3-6-13-22)29(39)36-20-11-15-25(36)28(38)33-23(27(37)35-31)14-7-4-10-21-41-42-26-16-8-9-19-32-26/h3,5-6,8-9,12-13,16,19,23-25H,4,7,10-11,14-15,17-18,20-21H2,1-2H3,(H,33,38)(H,34,40)(H,35,37)/t23-,24-,25+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50222730
PNG
(CHEMBL393464 | cyclo(-L-Am7(S2Py)-L-2MePhe-L-Ala-D...)
Show SMILES C[C@@H]1NC(=O)[C@](C)(Cc2ccccc2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H39N5O4S2/c1-21-28(38)35-18-11-15-24(35)27(37)33-23(14-7-4-10-19-40-41-25-16-8-9-17-31-25)26(36)34-30(2,29(39)32-21)20-22-12-5-3-6-13-22/h3,5-6,8-9,12-13,16-17,21,23-24H,4,7,10-11,14-15,18-20H2,1-2H3,(H,32,39)(H,33,37)(H,34,36)/t21-,23-,24+,30-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50222732
PNG
((5S,11S,13aR)-5-benzyl-8,8-dimethyl-11-[5-(pyridin...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C30H39N5O4S2/c1-30(2)29(39)33-23(20-21-12-5-3-6-13-21)28(38)35-18-11-15-24(35)27(37)32-22(26(36)34-30)14-7-4-10-19-40-41-25-16-8-9-17-31-25/h3,5-6,8-9,12-13,16-17,22-24H,4,7,10-11,14-15,18-20H2,1-2H3,(H,32,37)(H,33,39)(H,34,36)/t22-,23-,24+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19151
PNG
((1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-bis(propa...)
Show SMILES C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C |r,t:12|
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1
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n/an/a 3.97n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50222733
PNG
(CHEMBL393961 | cyclo(-L-Am7(S2Py)-Aib-L-Ser-D-Pro-...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O
Show InChI InChI=1S/C24H35N5O5S2/c1-24(2)23(34)27-17(15-30)22(33)29-13-8-10-18(29)21(32)26-16(20(31)28-24)9-4-3-7-14-35-36-19-11-5-6-12-25-19/h5-6,11-12,16-18,30H,3-4,7-10,13-15H2,1-2H3,(H,26,32)(H,27,34)(H,28,31)/t16-,17-,18+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50222737
PNG
(CHEMBL238587 | cyclo(-L-Am7(S2Py)-Aib-L-Ala-D-Tic-...)
Show SMILES C[C@H]1CN2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](CCCCCSSc2ccccn2)C(=O)NC(C)(C)C(=O)N1
Show InChI InChI=1S/C29H39N5O3S2/c1-20-18-34-19-22-12-7-6-11-21(22)17-24(34)27(36)32-23(26(35)33-29(2,3)28(37)31-20)13-5-4-10-16-38-39-25-14-8-9-15-30-25/h6-9,11-12,14-15,20,23-24H,4-5,10,13,16-19H2,1-3H3,(H,31,37)(H,32,36)(H,33,35)/t20-,23-,24+/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50222737
PNG
(CHEMBL238587 | cyclo(-L-Am7(S2Py)-Aib-L-Ala-D-Tic-...)
Show SMILES C[C@H]1CN2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](CCCCCSSc2ccccn2)C(=O)NC(C)(C)C(=O)N1
Show InChI InChI=1S/C29H39N5O3S2/c1-20-18-34-19-22-12-7-6-11-21(22)17-24(34)27(36)32-23(26(35)33-29(2,3)28(37)31-20)13-5-4-10-16-38-39-25-14-8-9-15-30-25/h6-9,11-12,14-15,20,23-24H,4-5,10,13,16-19H2,1-3H3,(H,31,37)(H,32,36)(H,33,35)/t20-,23-,24+/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50222727
PNG
((5S,11S,13aR)-5,8,8-trimethyl-11-[5-(pyridin-2-yld...)
Show SMILES C[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C24H35N5O4S2/c1-16-22(32)29-14-9-11-18(29)21(31)27-17(20(30)28-24(2,3)23(33)26-16)10-5-4-8-15-34-35-19-12-6-7-13-25-19/h6-7,12-13,16-18H,4-5,8-11,14-15H2,1-3H3,(H,26,33)(H,27,31)(H,28,30)/t16-,17-,18+/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50222729
PNG
(CHEMBL391384 | cyclo(-L-Am7(S2Py)-Aib-L-Ph5-D-Pro-...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCc2ccccc2)NC1=O
Show InChI InChI=1S/C32H43N5O4S2/c1-32(2)31(41)35-25(17-11-15-23-13-5-3-6-14-23)30(40)37-21-12-18-26(37)29(39)34-24(28(38)36-32)16-7-4-10-22-42-43-27-19-8-9-20-33-27/h3,5-6,8-9,13-14,19-20,24-26H,4,7,10-12,15-18,21-22H2,1-2H3,(H,34,39)(H,35,41)(H,36,38)/t24-,25-,26+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50222738
PNG
(CHEMBL391383 | cyclo(-L-Am7(S2Py)-Aib-L-Ph4-D-Pro-...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC1=O
Show InChI InChI=1S/C31H41N5O4S2/c1-31(2)30(40)34-24(18-17-22-12-5-3-6-13-22)29(39)36-20-11-15-25(36)28(38)33-23(27(37)35-31)14-7-4-10-21-41-42-26-16-8-9-19-32-26/h3,5-6,8-9,12-13,16,19,23-25H,4,7,10-11,14-15,17-18,20-21H2,1-2H3,(H,33,38)(H,34,40)(H,35,37)/t23-,24-,25+/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50222733
PNG
(CHEMBL393961 | cyclo(-L-Am7(S2Py)-Aib-L-Ser-D-Pro-...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O
Show InChI InChI=1S/C24H35N5O5S2/c1-24(2)23(34)27-17(15-30)22(33)29-13-8-10-18(29)21(32)26-16(20(31)28-24)9-4-3-7-14-35-36-19-11-5-6-12-25-19/h5-6,11-12,16-18,30H,3-4,7-10,13-15H2,1-2H3,(H,26,32)(H,27,34)(H,28,31)/t16-,17-,18+/m0/s1
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n/an/a 6.40n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Mus musculus)
BDBM50222728
PNG
(CHEMBL394261 | cyclo(-L-Am7(S2Py)-A2in-L-Ala-D-Pro...)
Show SMILES C[C@@H]1NC(=O)C2(Cc3ccccc3C2)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H37N5O4S2/c1-20-28(38)35-16-9-13-24(35)27(37)33-23(12-3-2-8-17-40-41-25-14-6-7-15-31-25)26(36)34-30(29(39)32-20)18-21-10-4-5-11-22(21)19-30/h4-7,10-11,14-15,20,23-24H,2-3,8-9,12-13,16-19H2,1H3,(H,32,39)(H,33,37)(H,34,36)/t20-,23-,24+/m0/s1
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n/an/a 8.80n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC6 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50222727
PNG
((5S,11S,13aR)-5,8,8-trimethyl-11-[5-(pyridin-2-yld...)
Show SMILES C[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C24H35N5O4S2/c1-16-22(32)29-14-9-11-18(29)21(31)27-17(20(30)28-24(2,3)23(33)26-16)10-5-4-8-15-34-35-19-12-6-7-13-25-19/h6-7,12-13,16-18H,4-5,8-11,14-15H2,1-3H3,(H,26,33)(H,27,31)(H,28,30)/t16-,17-,18+/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Mus musculus)
BDBM50222735
PNG
(CHEMBL390991 | cyclo(-L-Am7(S2Py)-D-A1in-L-Ala-D-P...)
Show SMILES C[C@@H]1NC(=O)[C@@]2(CCc3ccccc23)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H37N5O4S2/c1-20-28(38)35-18-9-13-24(35)27(37)33-23(12-3-2-8-19-40-41-25-14-6-7-17-31-25)26(36)34-30(29(39)32-20)16-15-21-10-4-5-11-22(21)30/h4-7,10-11,14,17,20,23-24H,2-3,8-9,12-13,15-16,18-19H2,1H3,(H,32,39)(H,33,37)(H,34,36)/t20-,23-,24+,30-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC6 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
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 16n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19154
PNG
((6R,9R,12R,16R)-9,12-dimethyl-6-(propan-2-yl)-16-[...)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C[C@@H](OC(=O)CNC1=O)\C=C\CCS |r|
Show InChI InChI=1S/C20H32N4O6S/c1-11(2)17-20(29)21-10-16(26)30-14(7-5-6-8-31)9-15(25)22-12(3)18(27)23-13(4)19(28)24-17/h5,7,11-14,17,31H,6,8-10H2,1-4H3,(H,21,29)(H,22,25)(H,23,27)(H,24,28)/b7-5+/t12-,13-,14?,17-/m1/s1
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n/an/a 17.5n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50222732
PNG
((5S,11S,13aR)-5-benzyl-8,8-dimethyl-11-[5-(pyridin...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C30H39N5O4S2/c1-30(2)29(39)33-23(20-21-12-5-3-6-13-21)28(38)35-18-11-15-24(35)27(37)32-22(26(36)34-30)14-7-4-10-19-40-41-25-16-8-9-17-31-25/h3,5-6,8-9,12-13,16-17,22-24H,4,7,10-11,14-15,18-20H2,1-2H3,(H,32,37)(H,33,39)(H,34,36)/t22-,23-,24+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 expressed in 293T cells


Bioorg Med Chem 16: 437-45 (2008)


Article DOI: 10.1016/j.bmc.2007.09.021
BindingDB Entry DOI: 10.7270/Q2RJ4J77
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 19n/an/an/an/a8.037



Kyushu Institute of Technology



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


Bioorg Med Chem 14: 3438-46 (2006)


Article DOI: 10.1016/j.bmc.2005.12.063
BindingDB Entry DOI: 10.7270/Q2P55KRB
More data for this
Ligand-Target Pair
Histone deacetylase 4


(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 20n/an/an/an/a8.037



Kyushu Institute of Technology



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


Bioorg Med Chem 14: 3438-46 (2006)


Article DOI: 10.1016/j.bmc.2005.12.063
BindingDB Entry DOI: 10.7270/Q2P55KRB
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 20n/an/an/an/an/an/a



The University of Tokyo Yayoi

Curated by ChEMBL


Assay Description
Inhibitory concentration against histone deacetylase 1


Bioorg Med Chem Lett 15: 4427-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.048
BindingDB Entry DOI: 10.7270/Q2BC3Z3K
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50223507
PNG
((1R,14S,20R,23S)-23-[5-(Pyridin-2-yldisulfanyl)-pe...)
Show SMILES O=C1N[C@@H](CCCCCSSc2ccccn2)C(=O)N[C@@H]2CCCCCCCCCCCC[C@H](NC2=O)C(=O)N2CCC[C@H]12
Show InChI InChI=1S/C33H51N5O4S2/c39-30-26(18-12-9-15-24-43-44-29-21-13-14-22-34-29)36-32(41)28-20-16-23-38(28)33(42)27-19-11-8-6-4-2-1-3-5-7-10-17-25(35-30)31(40)37-27/h13-14,21-22,25-28H,1-12,15-20,23-24H2,(H,35,39)(H,36,41)(H,37,40)/t25-,26+,27+,28-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 expressed in 293T cells


Bioorg Med Chem 16: 437-45 (2008)


Article DOI: 10.1016/j.bmc.2007.09.021
BindingDB Entry DOI: 10.7270/Q2RJ4J77
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 21n/an/an/an/a8.037



Nagoya City University



Assay Description
The enzyme activity was assayed using recombinant HDAC and [3H] acetyl-labeled histones as substrate. The released [3H]acetic acid was extracted and ...


J Med Chem 50: 5425-38 (2007)


Article DOI: 10.1021/jm7009217
BindingDB Entry DOI: 10.7270/Q2XK8CT6
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 21n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 49: 4809-12 (2006)


Article DOI: 10.1021/jm060554y
BindingDB Entry DOI: 10.7270/Q2M61JWX
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
BDBM19136
PNG
(CHEMBL379049 | tert-butyl N-[(1S)-1-(cycloheptylca...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCCCC1 |r|
Show InChI InChI=1S/C19H36N2O3S/c1-19(2,3)24-18(23)21-16(13-9-6-10-14-25)17(22)20-15-11-7-4-5-8-12-15/h15-16,25H,4-14H2,1-3H3,(H,20,22)(H,21,23)/t16-/m0/s1
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n/an/a 23n/an/an/an/a8.037



Nagoya City University



Assay Description
The enzyme activity was assayed using recombinant HDAC and [3H] acetyl-labeled histones as substrate. The released [3H]acetic acid was extracted and ...


J Med Chem 50: 5425-38 (2007)


Article DOI: 10.1021/jm7009217
BindingDB Entry DOI: 10.7270/Q2XK8CT6
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19136
PNG
(CHEMBL379049 | tert-butyl N-[(1S)-1-(cycloheptylca...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCCCC1 |r|
Show InChI InChI=1S/C19H36N2O3S/c1-19(2,3)24-18(23)21-16(13-9-6-10-14-25)17(22)20-15-11-7-4-5-8-12-15/h15-16,25H,4-14H2,1-3H3,(H,20,22)(H,21,23)/t16-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


J Med Chem 49: 4809-12 (2006)


Article DOI: 10.1021/jm060554y
BindingDB Entry DOI: 10.7270/Q2M61JWX
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50223505
PNG
((5S,11S,13aR)-5-((S)-sec-butyl)-8,8-dimethyl-11-[5...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C27H41N5O4S2/c1-5-18(2)22-25(35)32-16-11-13-20(32)24(34)29-19(23(33)31-27(3,4)26(36)30-22)12-7-6-10-17-37-38-21-14-8-9-15-28-21/h8-9,14-15,18-20,22H,5-7,10-13,16-17H2,1-4H3,(H,29,34)(H,30,36)(H,31,33)/t18-,19-,20+,22-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 expressed in 293T cells


Bioorg Med Chem 16: 437-45 (2008)


Article DOI: 10.1016/j.bmc.2007.09.021
BindingDB Entry DOI: 10.7270/Q2RJ4J77
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Mus musculus)
BDBM50222736
PNG
(CHEMBL241555 | cyclo(-L-Am7(S2Py)-Aib-L-Ser(Bzl)-D...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](COCc2ccccc2)NC1=O
Show InChI InChI=1S/C31H41N5O5S2/c1-31(2)30(40)34-24(21-41-20-22-12-5-3-6-13-22)29(39)36-18-11-15-25(36)28(38)33-23(27(37)35-31)14-7-4-10-19-42-43-26-16-8-9-17-32-26/h3,5-6,8-9,12-13,16-17,23-25H,4,7,10-11,14-15,18-21H2,1-2H3,(H,33,38)(H,34,40)(H,35,37)/t23-,24-,25+/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC6 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50223506
PNG
((5S,11S,13aR)-5-butyl-8,8-dimethyl-11-[5-(pyridin-...)
Show SMILES CCCC[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C27H41N5O4S2/c1-4-5-12-20-25(35)32-17-11-14-21(32)24(34)29-19(23(33)31-27(2,3)26(36)30-20)13-7-6-10-18-37-38-22-15-8-9-16-28-22/h8-9,15-16,19-21H,4-7,10-14,17-18H2,1-3H3,(H,29,34)(H,30,36)(H,31,33)/t19-,20-,21+/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 expressed in 293T cells


Bioorg Med Chem 16: 437-45 (2008)


Article DOI: 10.1016/j.bmc.2007.09.021
BindingDB Entry DOI: 10.7270/Q2RJ4J77
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50222726
PNG
(CHEMBL393260 | cyclo(-L-Am7(S2Py)-L-A1in-L-Ala-D-P...)
Show SMILES C[C@@H]1NC(=O)[C@]2(CCc3ccccc23)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C30H37N5O4S2/c1-20-28(38)35-18-9-13-24(35)27(37)33-23(12-3-2-8-19-40-41-25-14-6-7-17-31-25)26(36)34-30(29(39)32-20)16-15-21-10-4-5-11-22(21)30/h4-7,10-11,14,17,20,23-24H,2-3,8-9,12-13,15-16,18-19H2,1H3,(H,32,39)(H,33,37)(H,34,36)/t20-,23-,24+,30+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Mus musculus)
BDBM50222733
PNG
(CHEMBL393961 | cyclo(-L-Am7(S2Py)-Aib-L-Ser-D-Pro-...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O
Show InChI InChI=1S/C24H35N5O5S2/c1-24(2)23(34)27-17(15-30)22(33)29-13-8-10-18(29)21(32)26-16(20(31)28-24)9-4-3-7-14-35-36-19-11-5-6-12-25-19/h5-6,11-12,16-18,30H,3-4,7-10,13-15H2,1-2H3,(H,26,32)(H,27,34)(H,28,31)/t16-,17-,18+/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC6 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
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 28n/an/an/an/a8.037



Kyushu Institute of Technology



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


Bioorg Med Chem 14: 3438-46 (2006)


Article DOI: 10.1016/j.bmc.2005.12.063
BindingDB Entry DOI: 10.7270/Q2P55KRB
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
BDBM19134
PNG
(CHEMBL213934 | tert-butyl N-[(1S)-1-(cyclopentylca...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1 |r|
Show InChI InChI=1S/C17H32N2O3S/c1-17(2,3)22-16(21)19-14(11-5-4-8-12-23)15(20)18-13-9-6-7-10-13/h13-14,23H,4-12H2,1-3H3,(H,18,20)(H,19,21)/t14-/m0/s1
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n/an/a 29n/an/an/an/a8.037



Nagoya City University



Assay Description
The enzyme activity was assayed using recombinant HDAC and [3H] acetyl-labeled histones as substrate. The released [3H]acetic acid was extracted and ...


J Med Chem 50: 5425-38 (2007)


Article DOI: 10.1021/jm7009217
BindingDB Entry DOI: 10.7270/Q2XK8CT6
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Mus musculus)
BDBM50222737
PNG
(CHEMBL238587 | cyclo(-L-Am7(S2Py)-Aib-L-Ala-D-Tic-...)
Show SMILES C[C@H]1CN2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](CCCCCSSc2ccccn2)C(=O)NC(C)(C)C(=O)N1
Show InChI InChI=1S/C29H39N5O3S2/c1-20-18-34-19-22-12-7-6-11-21(22)17-24(34)27(36)32-23(26(35)33-29(2,3)28(37)31-20)13-5-4-10-16-38-39-25-14-8-9-15-30-25/h6-9,11-12,14-15,20,23-24H,4-5,10,13,16-19H2,1-3H3,(H,31,37)(H,32,36)(H,33,35)/t20-,23-,24+/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC6 expressed in 293T cells


Bioorg Med Chem 15: 7830-9 (2007)


Article DOI: 10.1016/j.bmc.2007.08.041
BindingDB Entry DOI: 10.7270/Q2BG2NQK
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19134
PNG
(CHEMBL213934 | tert-butyl N-[(1S)-1-(cyclopentylca...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1 |r|
Show InChI InChI=1S/C17H32N2O3S/c1-17(2,3)22-16(21)19-14(11-5-4-8-12-23)15(20)18-13-9-6-7-10-13/h13-14,23H,4-12H2,1-3H3,(H,18,20)(H,19,21)/t14-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


J Med Chem 49: 4809-12 (2006)


Article DOI: 10.1021/jm060554y
BindingDB Entry DOI: 10.7270/Q2M61JWX
More data for this
Ligand-Target Pair
Histone deacetylase 4


(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 29n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4


Bioorg Med Chem Lett 17: 4895-900 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.038
BindingDB Entry DOI: 10.7270/Q2SF2VW0
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
BDBM19133
PNG
(tert-butyl N-[(1S)-1-(quinolin-3-ylcarbamoyl)-6-su...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)Nc1cnc2ccccc2c1 |r|
Show InChI InChI=1S/C21H29N3O3S/c1-21(2,3)27-20(26)24-18(11-5-4-8-12-28)19(25)23-16-13-15-9-6-7-10-17(15)22-14-16/h6-7,9-10,13-14,18,28H,4-5,8,11-12H2,1-3H3,(H,23,25)(H,24,26)/t18-/m0/s1
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n/an/a 32n/an/an/an/a8.037



Nagoya City University



Assay Description
The enzyme activity was assayed using recombinant HDAC and [3H] acetyl-labeled histones as substrate. The released [3H]acetic acid was extracted and ...


J Med Chem 50: 5425-38 (2007)


Article DOI: 10.1021/jm7009217
BindingDB Entry DOI: 10.7270/Q2XK8CT6
More data for this
Ligand-Target Pair
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