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Compile Data Set for Download or QSAR

Found 63 hits with Last Name = 'shivashimpi' and Initial = 'gm'   
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 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))
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))
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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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 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 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))
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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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))
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 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 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 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 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 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 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))
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


(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


(Mus musculus)
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 33n/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))
BDBM50223504
PNG
((5S,11S,13aR)-5-isobutyl-8,8-dimethyl-11-[5-(pyrid...)
Show SMILES CC(C)C[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C27H41N5O4S2/c1-18(2)17-20-25(35)32-15-10-12-21(32)24(34)29-19(23(33)31-27(3,4)26(36)30-20)11-6-5-9-16-37-38-22-13-7-8-14-28-22/h7-8,13-14,18-21H,5-6,9-12,15-17H2,1-4H3,(H,29,34)(H,30,36)(H,31,33)/t19-,20-,21+/m0/s1
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n/an/a 33n/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))
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 35n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 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))
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 36n/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)
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 36n/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))
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 38n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 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))
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 38n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 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))
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 39n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 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)
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 40n/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


(Mus musculus)
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 43n/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


(Mus musculus)
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 43n/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))
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 52n/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)
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 56n/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))
BDBM50222734
PNG
(CHEMBL428737 | cyclo(-L-Am7(S2Py)-Aib-L-Phg-D-Pro-...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC1=O)c1ccccc1
Show InChI InChI=1S/C29H37N5O4S2/c1-29(2)28(38)32-24(20-12-5-3-6-13-20)27(37)34-18-11-15-22(34)26(36)31-21(25(35)33-29)14-7-4-10-19-39-40-23-16-8-9-17-30-23/h3,5-6,8-9,12-13,16-17,21-22,24H,4,7,10-11,14-15,18-19H2,1-2H3,(H,31,36)(H,32,38)(H,33,35)/t21-,22+,24-/m0/s1
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n/an/a 56n/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))
BDBM50223504
PNG
((5S,11S,13aR)-5-isobutyl-8,8-dimethyl-11-[5-(pyrid...)
Show SMILES CC(C)C[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C27H41N5O4S2/c1-18(2)17-20-25(35)32-15-10-12-21(32)24(34)29-19(23(33)31-27(3,4)26(36)30-20)11-6-5-9-16-37-38-22-13-7-8-14-28-22/h7-8,13-14,18-21H,5-6,9-12,15-17H2,1-4H3,(H,29,34)(H,30,36)(H,31,33)/t19-,20-,21+/m0/s1
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PC sid
UniChem
Article
PubMed
n/an/a 58n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 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))
BDBM50222731
PNG
(CHEMBL393261 | cyclo(-L-Am7(S2Py)-D-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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B.MOAD
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antibodypedia
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KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 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 6


(Mus musculus)
BDBM50222731
PNG
(CHEMBL393261 | cyclo(-L-Am7(S2Py)-D-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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KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 71n/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
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