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PubMed code 19441846

Compile data set for download or QSAR
Found 35 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))
BDBM50258324
PNG
((S)-1-methyl-N-(7-oxo-1-(5-(quinolin-6-yl)-1H-imid...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc([nH]1)-c1ccc2ncccc2c1 |r|
Show InChI InChI=1S/C27H35N5O2/c1-19(33)7-4-3-5-9-24(31-27(34)20-12-15-32(2)16-13-20)26-29-18-25(30-26)22-10-11-23-21(17-22)8-6-14-28-23/h6,8,10-11,14,17-18,20,24H,3-5,7,9,12-13,15-16H2,1-2H3,(H,29,30)(H,31,34)/t24-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258577
PNG
((S)-1-methyl-N-(7-oxo-1-(5-(quinolin-3-yl)-1H-imid...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc([nH]1)-c1cnc2ccccc2c1 |r|
Show InChI InChI=1S/C27H35N5O2/c1-19(33)8-4-3-5-11-24(31-27(34)20-12-14-32(2)15-13-20)26-29-18-25(30-26)22-16-21-9-6-7-10-23(21)28-17-22/h6-7,9-10,16-18,20,24H,3-5,8,11-15H2,1-2H3,(H,29,30)(H,31,34)/t24-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258576
PNG
((S)-N-(1-(5-(isoquinolin-3-yl)-1H-imidazol-2-yl)-7...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc([nH]1)-c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C27H35N5O2/c1-19(33)8-4-3-5-11-23(31-27(34)20-12-14-32(2)15-13-20)26-29-18-25(30-26)24-16-21-9-6-7-10-22(21)17-28-24/h6-7,9-10,16-18,20,23H,3-5,8,11-15H2,1-2H3,(H,29,30)(H,31,34)/t23-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258578
PNG
((S)-N-(1-(5-(2-fluoroquinolin-3-yl)-1H-imidazol-2-...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cc2ccccc2nc1F |r|
Show InChI InChI=1S/C25H30FN5O2/c1-16(32)8-4-3-5-11-21(30-25(33)18-14-31(2)15-18)24-27-13-22(29-24)19-12-17-9-6-7-10-20(17)28-23(19)26/h6-7,9-10,12-13,18,21H,3-5,8,11,14-15H2,1-2H3,(H,27,29)(H,30,33)/t21-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258369
PNG
((S)-1-methyl-N-(7-oxo-1-(5-(quinoxalin-2-yl)-1H-im...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cnc2ccccc2n1 |r|
Show InChI InChI=1S/C24H30N6O2/c1-16(31)8-4-3-5-11-20(29-24(32)17-14-30(2)15-17)23-26-13-22(28-23)21-12-25-18-9-6-7-10-19(18)27-21/h6-7,9-10,12-13,17,20H,3-5,8,11,14-15H2,1-2H3,(H,26,28)(H,29,32)/t20-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50258579
PNG
((S)-N-(1-(5-(2-methoxyquinolin-3-yl)-1H-imidazol-2...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cc2ccccc2nc1OC |r|
Show InChI InChI=1S/C26H33N5O3/c1-17(32)9-5-4-6-12-22(29-25(33)19-15-31(2)16-19)24-27-14-23(28-24)20-13-18-10-7-8-11-21(18)30-26(20)34-3/h7-8,10-11,13-14,19,22H,4-6,9,12,15-16H2,1-3H3,(H,27,28)(H,29,33)/t22-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC3 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258574
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C29H38N4O2/c1-3-25(34)11-5-4-6-12-26(32-29(35)22-15-17-33(2)18-16-22)28-30-20-27(31-28)24-14-13-21-9-7-8-10-23(21)19-24/h7-10,13-14,19-20,22,26H,3-6,11-12,15-18H2,1-2H3,(H,30,31)(H,32,35)/t26-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258579
PNG
((S)-N-(1-(5-(2-methoxyquinolin-3-yl)-1H-imidazol-2...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cc2ccccc2nc1OC |r|
Show InChI InChI=1S/C26H33N5O3/c1-17(32)9-5-4-6-12-22(29-25(33)19-15-31(2)16-19)24-27-14-23(28-24)20-13-18-10-7-8-11-21(18)30-26(20)34-3/h7-8,10-11,13-14,19,22H,4-6,9,12,15-16H2,1-3H3,(H,27,28)(H,29,33)/t22-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258366
PNG
((S)-N-(1-(5-(4-methoxyquinolin-2-yl)-1H-imidazol-2...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)CCN1CCN(C)CC1)c1ncc([nH]1)-c1cc(OC)c2ccccc2n1 |r|
Show InChI InChI=1S/C29H40N6O3/c1-21(36)9-5-4-6-12-24(32-28(37)13-14-35-17-15-34(2)16-18-35)29-30-20-26(33-29)25-19-27(38-3)22-10-7-8-11-23(22)31-25/h7-8,10-11,19-20,24H,4-6,9,12-18H2,1-3H3,(H,30,33)(H,32,37)/t24-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50258579
PNG
((S)-N-(1-(5-(2-methoxyquinolin-3-yl)-1H-imidazol-2...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cc2ccccc2nc1OC |r|
Show InChI InChI=1S/C26H33N5O3/c1-17(32)9-5-4-6-12-22(29-25(33)19-15-31(2)16-19)24-27-14-23(28-24)20-13-18-10-7-8-11-21(18)30-26(20)34-3/h7-8,10-11,13-14,19,22H,4-6,9,12,15-16H2,1-3H3,(H,27,28)(H,29,33)/t22-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC2 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258575
PNG
((S)-1-methyl-N-(7-oxo-1-(5-(quinolin-2-yl)-1H-imid...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2n1 |r|
Show InChI InChI=1S/C28H37N5O2/c1-3-22(34)10-5-4-6-12-25(32-28(35)21-15-17-33(2)18-16-21)27-29-19-26(31-27)24-14-13-20-9-7-8-11-23(20)30-24/h7-9,11,13-14,19,21,25H,3-6,10,12,15-18H2,1-2H3,(H,29,31)(H,32,35)/t25-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258325
PNG
((S)-N-(1-(5-(4-methoxyquinolin-2-yl)-1H-imidazol-2...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc([nH]1)-c1cc(OC)c2ccccc2n1 |r|
Show InChI InChI=1S/C28H37N5O3/c1-19(34)9-5-4-6-12-23(32-28(35)20-13-15-33(2)16-14-20)27-29-18-25(31-27)24-17-26(36-3)21-10-7-8-11-22(21)30-24/h7-8,10-11,17-18,20,23H,4-6,9,12-16H2,1-3H3,(H,29,31)(H,32,35)/t23-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
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 30n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258368
PNG
((S)-1-methyl-N-(7-oxo-1-(5-(quinoxalin-6-yl)-1H-im...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1ccc2nccnc2c1 |r|
Show InChI InChI=1S/C24H30N6O2/c1-16(31)6-4-3-5-7-20(29-24(32)18-14-30(2)15-18)23-27-13-22(28-23)17-8-9-19-21(12-17)26-11-10-25-19/h8-13,18,20H,3-7,14-15H2,1-2H3,(H,27,28)(H,29,32)/t20-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
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 43n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged HDAC6 expressed in mammalian cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258326
PNG
((S)-3-(dimethylamino)-N-(1-(5-(4-methoxyquinolin-2...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)CCN(C)C)c1ncc([nH]1)-c1cc(OC)c2ccccc2n1 |r|
Show InChI InChI=1S/C26H35N5O3/c1-18(32)10-6-5-7-13-21(29-25(33)14-15-31(2)3)26-27-17-23(30-26)22-16-24(34-4)19-11-8-9-12-20(19)28-22/h8-9,11-12,16-17,21H,5-7,10,13-15H2,1-4H3,(H,27,30)(H,29,33)/t21-/m0/s1
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n/an/a 51n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 3


(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 57n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC3 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 82n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC2 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 120n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258367
PNG
((S)-N-(1-(5-(4-methoxyquinolin-2-yl)-1H-imidazol-2...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cc(OC)c2ccccc2n1 |r|
Show InChI InChI=1S/C26H33N5O3/c1-17(32)9-5-4-6-12-21(30-26(33)18-15-31(2)16-18)25-27-14-23(29-25)22-13-24(34-3)19-10-7-8-11-20(19)28-22/h7-8,10-11,13-14,18,21H,4-6,9,12,15-16H2,1-3H3,(H,27,29)(H,30,33)/t21-/m0/s1
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n/an/a 162n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC1 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 250n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC2 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 400n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal FLAG-tagged HDAC3 in HEK293 cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
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 1.70E+3n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged HDAC8 expressed in Escherichia coli


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50258579
PNG
((S)-N-(1-(5-(2-methoxyquinolin-3-yl)-1H-imidazol-2...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cc2ccccc2nc1OC |r|
Show InChI InChI=1S/C26H33N5O3/c1-17(32)9-5-4-6-12-22(29-25(33)19-15-31(2)16-19)24-27-14-23(28-24)20-13-18-10-7-8-11-21(18)30-26(20)34-3/h7-8,10-11,13-14,19,22H,4-6,9,12,15-16H2,1-3H3,(H,27,28)(H,29,33)/t22-/m0/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50258579
PNG
((S)-N-(1-(5-(2-methoxyquinolin-3-yl)-1H-imidazol-2...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cc2ccccc2nc1OC |r|
Show InChI InChI=1S/C26H33N5O3/c1-17(32)9-5-4-6-12-22(29-25(33)19-15-31(2)16-19)24-27-14-23(28-24)20-13-18-10-7-8-11-21(18)30-26(20)34-3/h7-8,10-11,13-14,19,22H,4-6,9,12,15-16H2,1-3H3,(H,27,28)(H,29,33)/t22-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type His-tagged HDAC7 catalytic domain T515-L952 expressed in Escherichia coli


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 7


(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>1.00E+4n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type His-tagged HDAC7 catalytic domain T515-L952 expressed in Escherichia coli


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50258579
PNG
((S)-N-(1-(5-(2-methoxyquinolin-3-yl)-1H-imidazol-2...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cc2ccccc2nc1OC |r|
Show InChI InChI=1S/C26H33N5O3/c1-17(32)9-5-4-6-12-22(29-25(33)19-15-31(2)16-19)24-27-14-23(28-24)20-13-18-10-7-8-11-21(18)30-26(20)34-3/h7-8,10-11,13-14,19,22H,4-6,9,12,15-16H2,1-3H3,(H,27,28)(H,29,33)/t22-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type His-tagged HDAC5 catalytic domain T678-L1122 expressed in Escherichia coli


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged HDAC8 expressed in Escherichia coli


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type His-tagged HDAC7 catalytic domain T515-L952 expressed in Escherichia coli


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type His-tagged HDAC5 catalytic domain T678-L1122 expressed in Escherichia coli


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 5


(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>1.00E+4n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type His-tagged HDAC5 catalytic domain T678-L1122 expressed in Escherichia coli


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50258579
PNG
((S)-N-(1-(5-(2-methoxyquinolin-3-yl)-1H-imidazol-2...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cc2ccccc2nc1OC |r|
Show InChI InChI=1S/C26H33N5O3/c1-17(32)9-5-4-6-12-22(29-25(33)19-15-31(2)16-19)24-27-14-23(28-24)20-13-18-10-7-8-11-21(18)30-26(20)34-3/h7-8,10-11,13-14,19,22H,4-6,9,12,15-16H2,1-3H3,(H,27,28)(H,29,33)/t22-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged HDAC8 expressed in Escherichia coli


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged HDAC6 expressed in mammalian cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50258579
PNG
((S)-N-(1-(5-(2-methoxyquinolin-3-yl)-1H-imidazol-2...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc([nH]1)-c1cc2ccccc2nc1OC |r|
Show InChI InChI=1S/C26H33N5O3/c1-17(32)9-5-4-6-12-22(29-25(33)19-15-31(2)16-19)24-27-14-23(28-24)20-13-18-10-7-8-11-21(18)30-26(20)34-3/h7-8,10-11,13-14,19,22H,4-6,9,12,15-16H2,1-3H3,(H,27,28)(H,29,33)/t22-/m0/s1
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n/an/a 6.80E+5n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged HDAC6 expressed in mammalian cells


J Med Chem 52: 3453-6 (2009)


Article DOI: 10.1021/jm9004303
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%