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PubMed code 22260166

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50382632
PNG
(CHEMBL2023529)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCc6ccc(cc6)-c6cn(CCCCCCC(=O)NO)nn6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C43H49N5O12/c1-22-38(51)28(44-20-24-12-14-25(15-13-24)29-21-48(47-45-29)16-7-5-4-6-11-32(50)46-57)17-33(59-22)60-31-19-43(56,23(2)49)18-27-35(31)42(55)37-36(40(27)53)39(52)26-9-8-10-30(58-3)34(26)41(37)54/h8-10,12-15,21-22,28,31,33,38,44,51,53,55-57H,4-7,11,16-20H2,1-3H3,(H,46,50)/t22-,28-,31-,33-,38+,43-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50382631
PNG
(CHEMBL2023530)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCc6ccc(cc6)-c6cn(CCCCCCCC(=O)NO)nn6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C44H51N5O12/c1-23-39(52)29(45-21-25-13-15-26(16-14-25)30-22-49(48-46-30)17-8-6-4-5-7-12-33(51)47-58)18-34(60-23)61-32-20-44(57,24(2)50)19-28-36(32)43(56)38-37(41(28)54)40(53)27-10-9-11-31(59-3)35(27)42(38)55/h9-11,13-16,22-23,29,32,34,39,45,52,54,56-58H,4-8,12,17-21H2,1-3H3,(H,47,51)/t23-,29-,32-,34-,39+,44-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50382631
PNG
(CHEMBL2023530)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCc6ccc(cc6)-c6cn(CCCCCCCC(=O)NO)nn6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C44H51N5O12/c1-23-39(52)29(45-21-25-13-15-26(16-14-25)30-22-49(48-46-30)17-8-6-4-5-7-12-33(51)47-58)18-34(60-23)61-32-20-44(57,24(2)50)19-28-36(32)43(56)38-37(41(28)54)40(53)27-10-9-11-31(59-3)35(27)42(38)55/h9-11,13-16,22-23,29,32,34,39,45,52,54,56-58H,4-8,12,17-21H2,1-3H3,(H,47,51)/t23-,29-,32-,34-,39+,44-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50382632
PNG
(CHEMBL2023529)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCc6ccc(cc6)-c6cn(CCCCCCC(=O)NO)nn6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C43H49N5O12/c1-22-38(51)28(44-20-24-12-14-25(15-13-24)29-21-48(47-45-29)16-7-5-4-6-11-32(50)46-57)17-33(59-22)60-31-19-43(56,23(2)49)18-27-35(31)42(55)37-36(40(27)53)39(52)26-9-8-10-30(58-3)34(26)41(37)54/h8-10,12-15,21-22,28,31,33,38,44,51,53,55-57H,4-7,11,16-20H2,1-3H3,(H,46,50)/t22-,28-,31-,33-,38+,43-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50382634
PNG
(CHEMBL2023526)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCc6ccc(NC(=O)CCCCCCC(=O)NO)cc6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C42H49N3O13/c1-21-37(49)27(43-20-23-13-15-24(16-14-23)44-30(47)11-6-4-5-7-12-31(48)45-55)17-32(57-21)58-29-19-42(54,22(2)46)18-26-34(29)41(53)36-35(39(26)51)38(50)25-9-8-10-28(56-3)33(25)40(36)52/h8-10,13-16,21,27,29,32,37,43,49,51,53-55H,4-7,11-12,17-20H2,1-3H3,(H,44,47)(H,45,48)/t21-,27-,29-,32-,37+,42-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 27n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50382633
PNG
(CHEMBL2023528)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCc6ccc(cc6)-c6cn(CCCCCC(=O)NO)nn6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C42H47N5O12/c1-21-37(50)27(43-19-23-11-13-24(14-12-23)28-20-47(46-44-28)15-6-4-5-10-31(49)45-56)16-32(58-21)59-30-18-42(55,22(2)48)17-26-34(30)41(54)36-35(39(26)52)38(51)25-8-7-9-29(57-3)33(25)40(36)53/h7-9,11-14,20-21,27,30,32,37,43,50,52,54-56H,4-6,10,15-19H2,1-3H3,(H,45,49)/t21-,27-,30-,32-,37+,42-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 38n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50382634
PNG
(CHEMBL2023526)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCc6ccc(NC(=O)CCCCCCC(=O)NO)cc6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C42H49N3O13/c1-21-37(49)27(43-20-23-13-15-24(16-14-23)44-30(47)11-6-4-5-7-12-31(48)45-55)17-32(57-21)58-29-19-42(54,22(2)46)18-26-34(29)41(53)36-35(39(26)51)38(50)25-9-8-10-28(56-3)33(25)40(36)52/h8-10,13-16,21,27,29,32,37,43,49,51,53-55H,4-7,11-12,17-20H2,1-3H3,(H,44,47)(H,45,48)/t21-,27-,29-,32-,37+,42-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50382633
PNG
(CHEMBL2023528)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCc6ccc(cc6)-c6cn(CCCCCC(=O)NO)nn6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C42H47N5O12/c1-21-37(50)27(43-19-23-11-13-24(14-12-23)28-20-47(46-44-28)15-6-4-5-10-31(49)45-56)16-32(58-21)59-30-18-42(55,22(2)48)17-26-34(30)41(54)36-35(39(26)52)38(51)25-8-7-9-29(57-3)33(25)40(36)53/h7-9,11-14,20-21,27,30,32,37,43,50,52,54-56H,4-6,10,15-19H2,1-3H3,(H,45,49)/t21-,27-,30-,32-,37+,42-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50382634
PNG
(CHEMBL2023526)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCc6ccc(NC(=O)CCCCCCC(=O)NO)cc6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C42H49N3O13/c1-21-37(49)27(43-20-23-13-15-24(16-14-23)44-30(47)11-6-4-5-7-12-31(48)45-55)17-32(57-21)58-29-19-42(54,22(2)46)18-26-34(29)41(53)36-35(39(26)51)38(50)25-9-8-10-28(56-3)33(25)40(36)52/h8-10,13-16,21,27,29,32,37,43,49,51,53-55H,4-7,11-12,17-20H2,1-3H3,(H,44,47)(H,45,48)/t21-,27-,29-,32-,37+,42-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50382631
PNG
(CHEMBL2023530)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCc6ccc(cc6)-c6cn(CCCCCCCC(=O)NO)nn6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C44H51N5O12/c1-23-39(52)29(45-21-25-13-15-26(16-14-25)30-22-49(48-46-30)17-8-6-4-5-7-12-33(51)47-58)18-34(60-23)61-32-20-44(57,24(2)50)19-28-36(32)43(56)38-37(41(28)54)40(53)27-10-9-11-31(59-3)35(27)42(38)55/h9-11,13-16,22-23,29,32,34,39,45,52,54,56-58H,4-8,12,17-21H2,1-3H3,(H,47,51)/t23-,29-,32-,34-,39+,44-/m0/s1
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n/an/a 379n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50382635
PNG
(CHEMBL2023527)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCc6ccc(cc6)-c6cn(CCCCC(=O)NO)nn6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C41H45N5O12/c1-20-36(49)26(42-18-22-10-12-23(13-11-22)27-19-46(45-43-27)14-5-4-9-30(48)44-55)15-31(57-20)58-29-17-41(54,21(2)47)16-25-33(29)40(53)35-34(38(25)51)37(50)24-7-6-8-28(56-3)32(24)39(35)52/h6-8,10-13,19-20,26,29,31,36,42,49,51,53-55H,4-5,9,14-18H2,1-3H3,(H,44,48)/t20-,26-,29-,31-,36+,41-/m0/s1
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n/an/a 555n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50382632
PNG
(CHEMBL2023529)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCc6ccc(cc6)-c6cn(CCCCCCC(=O)NO)nn6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C43H49N5O12/c1-22-38(51)28(44-20-24-12-14-25(15-13-24)29-21-48(47-45-29)16-7-5-4-6-11-32(50)46-57)17-33(59-22)60-31-19-43(56,23(2)49)18-27-35(31)42(55)37-36(40(27)53)39(52)26-9-8-10-30(58-3)34(26)41(37)54/h8-10,12-15,21-22,28,31,33,38,44,51,53,55-57H,4-7,11,16-20H2,1-3H3,(H,46,50)/t22-,28-,31-,33-,38+,43-/m0/s1
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n/an/a 710n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
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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n/an/a 1.99E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50382633
PNG
(CHEMBL2023528)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCc6ccc(cc6)-c6cn(CCCCCC(=O)NO)nn6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C42H47N5O12/c1-21-37(50)27(43-19-23-11-13-24(14-12-23)28-20-47(46-44-28)15-6-4-5-10-31(49)45-56)16-32(58-21)59-30-18-42(55,22(2)48)17-26-34(30)41(54)36-35(39(26)52)38(51)25-8-7-9-29(57-3)33(25)40(36)53/h7-9,11-14,20-21,27,30,32,37,43,50,52,54-56H,4-6,10,15-19H2,1-3H3,(H,45,49)/t21-,27-,30-,32-,37+,42-/m0/s1
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n/an/a 4.13E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50382635
PNG
(CHEMBL2023527)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NCc6ccc(cc6)-c6cn(CCCCC(=O)NO)nn6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C41H45N5O12/c1-20-36(49)26(42-18-22-10-12-23(13-11-22)27-19-46(45-43-27)14-5-4-9-30(48)44-55)15-31(57-20)58-29-17-41(54,21(2)47)16-25-33(29)40(53)35-34(38(25)51)37(50)24-7-6-8-28(56-3)32(24)39(35)52/h6-8,10-13,19-20,26,29,31,36,42,49,51,53-55H,4-5,9,14-18H2,1-3H3,(H,44,48)/t20-,26-,29-,31-,36+,41-/m0/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis


J Med Chem 55: 1465-77 (2012)


Article DOI: 10.1021/jm200799p
BindingDB Entry DOI: 10.7270/Q24F1RRP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%