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Compile Data Set for Download or QSAR

Found 164 hits with Last Name = 'mrksich' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209796
PNG
(CHEMBL3885011)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)c2ccc(OC)cc12
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n/an/a 5n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209789
PNG
(CHEMBL3885174)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)c2ccc(OC)cc12
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n/an/a 10n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50397360
PNG
(CHEMBL2170177 | US10188756, Compound CN110)
Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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n/an/a 10n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50080005
PNG
(CHEMBL3415965)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NCCCCCCCCC(=O)NO)nc2c(=O)[nH]1
Show InChI InChI=1S/C23H30N8O4/c24-23-29-20-19(22(34)30-23)28-17(14-27-20)13-26-16-10-8-15(9-11-16)21(33)25-12-6-4-2-1-3-5-7-18(32)31-35/h8-11,14,26,35H,1-7,12-13H2,(H,25,33)(H,31,32)(H3,24,27,29,30,34)
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n/an/a 10n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry


Eur J Med Chem 96: 340-59 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.014
BindingDB Entry DOI: 10.7270/Q269759B
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50324111
PNG
(CHEMBL1214760)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:54|
Show InChI InChI=1S/C48H73N7O11/c1-11-37-48(8)42-30(4)39(49-21-23-55(42)46(60)66-48)28(2)25-47(7,62-10)43(31(5)40(57)32(6)44(59)64-37)65-45-41(58)36(24-29(3)63-45)53(9)26-33-17-19-34(20-18-33)35-27-54(52-50-35)22-15-13-12-14-16-38(56)51-61/h17-20,27-32,36-37,41-43,45,58,61H,11-16,21-26H2,1-10H3,(H,51,56)/t28-,29-,30+,31+,32-,36+,37-,41-,42-,43-,45+,47-,48-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50080007
PNG
(CHEMBL3415963)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NCCCCCCC(=O)NO)nc2c(=O)[nH]1
Show InChI InChI=1S/C21H26N8O4/c22-21-27-18-17(20(32)28-21)26-15(12-25-18)11-24-14-8-6-13(7-9-14)19(31)23-10-4-2-1-3-5-16(30)29-33/h6-9,12,24,33H,1-5,10-11H2,(H,23,31)(H,29,30)(H3,22,25,27,28,32)
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n/an/a 12n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry


Eur J Med Chem 96: 340-59 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.014
BindingDB Entry DOI: 10.7270/Q269759B
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US10227295, Compoun...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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n/an/a 15n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin)


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50080006
PNG
(CHEMBL3415964)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NCCCCCCCC(=O)NO)nc2c(=O)[nH]1
Show InChI InChI=1S/C22H28N8O4/c23-22-28-19-18(21(33)29-22)27-16(13-26-19)12-25-15-9-7-14(8-10-15)20(32)24-11-5-3-1-2-4-6-17(31)30-34/h7-10,13,25,34H,1-6,11-12H2,(H,24,32)(H,30,31)(H3,23,26,28,29,33)
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n/an/a 16n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry


Eur J Med Chem 96: 340-59 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.014
BindingDB Entry DOI: 10.7270/Q269759B
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50080008
PNG
(CHEMBL3415959)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NO)nc2c(=O)[nH]1
Show InChI InChI=1S/C14H13N7O3/c15-14-19-11-10(13(23)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)12(22)21-24/h1-4,6,16,24H,5H2,(H,21,22)(H3,15,17,19,20,23)
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n/an/a 18n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry


Eur J Med Chem 96: 340-59 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.014
BindingDB Entry DOI: 10.7270/Q269759B
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209788
PNG
(CHEMBL3884506)
Show SMILES COc1ccc2n(Cc3ccc(cc3)-c3cn(CCCCCCC(=O)NO)nn3)c(C)c(CC(O)=O)c2c1
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n/an/a 22n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50080007
PNG
(CHEMBL3415963)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NCCCCCCC(=O)NO)nc2c(=O)[nH]1
Show InChI InChI=1S/C21H26N8O4/c22-21-27-18-17(20(32)28-21)26-15(12-25-18)11-24-14-8-6-13(7-9-14)19(31)23-10-4-2-1-3-5-16(30)29-33/h6-9,12,24,33H,1-5,10-11H2,(H,23,31)(H,29,30)(H3,22,25,27,28,32)
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n/an/a 23n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry


Eur J Med Chem 96: 340-59 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.014
BindingDB Entry DOI: 10.7270/Q269759B
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50209791
PNG
(CHEMBL3883560)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)NCCCCCCCC(=O)NO
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n/an/a 32n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50209791
PNG
(CHEMBL3883560)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)NCCCCCCCC(=O)NO
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n/an/a 33n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50209789
PNG
(CHEMBL3885174)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)c2ccc(OC)cc12
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n/an/a 35n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50324110
PNG
(CHEMBL1214759)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:53|
Show InChI InChI=1S/C47H71N7O11/c1-11-36-47(8)41-29(4)38(48-20-22-54(41)45(59)65-47)27(2)24-46(7,61-10)42(30(5)39(56)31(6)43(58)63-36)64-44-40(57)35(23-28(3)62-44)52(9)25-32-16-18-33(19-17-32)34-26-53(51-49-34)21-14-12-13-15-37(55)50-60/h16-19,26-31,35-36,40-42,44,57,60H,11-15,20-25H2,1-10H3,(H,50,55)/t27-,28-,29+,30+,31-,35+,36-,40-,41-,42-,44+,46-,47-/m1/s1
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n/an/a 36n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
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 His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry


Eur J Med Chem 96: 340-59 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.014
BindingDB Entry DOI: 10.7270/Q269759B
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 (unknown origin) at 10 uM after 60 mins by SAMDI spectrophotometric analysis relative to control


J Med Chem 56: 3492-506 (2013)


Article DOI: 10.1021/jm301769u
BindingDB Entry DOI: 10.7270/Q29C6ZSC
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50324114
PNG
(CHEMBL1214761)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:55|
Show InChI InChI=1S/C49H75N7O11/c1-11-38-49(8)43-31(4)40(50-22-24-56(43)47(61)67-49)29(2)26-48(7,63-10)44(32(5)41(58)33(6)45(60)65-38)66-46-42(59)37(25-30(3)64-46)54(9)27-34-18-20-35(21-19-34)36-28-55(53-51-36)23-16-14-12-13-15-17-39(57)52-62/h18-21,28-33,37-38,42-44,46,59,62H,11-17,22-27H2,1-10H3,(H,52,57)/t29-,30-,31+,32+,33-,37+,38-,42-,43-,44-,46+,48-,49-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50080071
PNG
(CHEMBL3415962)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NCCCCCC(=O)NO)nc2c(=O)[nH]1
Show InChI InChI=1S/C20H24N8O4/c21-20-26-17-16(19(31)27-20)25-14(11-24-17)10-23-13-7-5-12(6-8-13)18(30)22-9-3-1-2-4-15(29)28-32/h5-8,11,23,32H,1-4,9-10H2,(H,22,30)(H,28,29)(H3,21,24,26,27,31)
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n/an/a 44n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry


Eur J Med Chem 96: 340-59 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.014
BindingDB Entry DOI: 10.7270/Q269759B
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209790
PNG
(CHEMBL3885367)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCCCC(=O)NO)c2c1
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n/an/a 49n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209794
PNG
(CHEMBL3884118)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCCC(=O)NO)c2c1
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n/an/a 49n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209834
PNG
(CHEMBL3884141)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(C)(=O)=O)C(=O)NCCCCCCC(=O)NO
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n/an/a 50n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209797
PNG
(CHEMBL3885245)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCCCCC(=O)NO)c2c1
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n/an/a 50n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50080006
PNG
(CHEMBL3415964)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NCCCCCCCC(=O)NO)nc2c(=O)[nH]1
Show InChI InChI=1S/C22H28N8O4/c23-22-28-19-18(21(33)29-22)27-16(13-26-19)12-25-15-9-7-14(8-10-15)20(32)24-11-5-3-1-2-4-6-17(31)30-34/h7-10,13,25,34H,1-6,11-12H2,(H,24,32)(H,30,31)(H3,23,26,28,29,33)
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n/an/a 55n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry


Eur J Med Chem 96: 340-59 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.014
BindingDB Entry DOI: 10.7270/Q269759B
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50209788
PNG
(CHEMBL3884506)
Show SMILES COc1ccc2n(Cc3ccc(cc3)-c3cn(CCCCCCC(=O)NO)nn3)c(C)c(CC(O)=O)c2c1
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n/an/a 59n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50209791
PNG
(CHEMBL3883560)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)NCCCCCCCC(=O)NO
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n/an/a 60n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209829
PNG
(CHEMBL3883830)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(=O)(=O)NCCCCCCCC(=O)NO)C(F)(F)F
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n/an/a 61n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209835
PNG
(CHEMBL3885496)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(=O)(=O)NCCCCCCC(=O)NO)C(F)(F)F
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n/an/a 66n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209795
PNG
(CHEMBL3884044)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(=O)(=O)NCCCCCC(=O)NO)C(F)(F)F
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n/an/a 76n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50080071
PNG
(CHEMBL3415962)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)NCCCCCC(=O)NO)nc2c(=O)[nH]1
Show InChI InChI=1S/C20H24N8O4/c21-20-26-17-16(19(31)27-20)25-14(11-24-17)10-23-13-7-5-12(6-8-13)18(30)22-9-3-1-2-4-15(29)28-32/h5-8,11,23,32H,1-4,9-10H2,(H,22,30)(H,28,29)(H3,21,24,26,27,31)
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Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry


Eur J Med Chem 96: 340-59 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.014
BindingDB Entry DOI: 10.7270/Q269759B
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209792
PNG
(CHEMBL3884279)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)NCCCCCCC(=O)NO
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n/an/a 83n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
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 85.5n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50209789
PNG
(CHEMBL3885174)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)c2ccc(OC)cc12
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n/an/a 89n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209787
PNG
(CHEMBL3883667)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)NCCCCCC(=O)NO
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n/an/a 92n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50209790
PNG
(CHEMBL3885367)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCCCC(=O)NO)c2c1
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n/an/a 109n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) after 2.5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50209788
PNG
(CHEMBL3884506)
Show SMILES COc1ccc2n(Cc3ccc(cc3)-c3cn(CCCCCCC(=O)NO)nn3)c(C)c(CC(O)=O)c2c1
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n/an/a 111n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50209788
PNG
(CHEMBL3884506)
Show SMILES COc1ccc2n(Cc3ccc(cc3)-c3cn(CCCCCCC(=O)NO)nn3)c(C)c(CC(O)=O)c2c1
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Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) after 2.5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
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 130n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50080004
PNG
(CHEMBL3415968)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)NCCCCCCC(=O)NO)C(O)=O)nc2c(=O)[nH]1 |r|
Show InChI InChI=1/C26H33N9O7/c27-26-33-22-21(24(39)34-26)31-17(14-30-22)13-29-16-8-6-15(7-9-16)23(38)32-18(25(40)41)10-11-19(36)28-12-4-2-1-3-5-20(37)35-42/h6-9,14,18,29,42H,1-5,10-13H2,(H,28,36)(H,32,38)(H,35,37)(H,40,41)(H3,27,30,33,34,39)/t18-/s2
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n/an/a 132n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry


Eur J Med Chem 96: 340-59 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.014
BindingDB Entry DOI: 10.7270/Q269759B
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50209789
PNG
(CHEMBL3885174)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)c2ccc(OC)cc12
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n/an/a 135n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) after 2.5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
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 144n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry


Eur J Med Chem 96: 340-59 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.014
BindingDB Entry DOI: 10.7270/Q269759B
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 144n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis


J Med Chem 56: 3492-506 (2013)


Article DOI: 10.1021/jm301769u
BindingDB Entry DOI: 10.7270/Q29C6ZSC
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50209834
PNG
(CHEMBL3884141)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(C)(=O)=O)C(=O)NCCCCCCC(=O)NO
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n/an/a 163n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50080002
PNG
(CHEMBL3415970)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)NCCCCCCCCC(=O)NO)C(O)=O)nc2c(=O)[nH]1 |r|
Show InChI InChI=1/C28H37N9O7/c29-28-35-24-23(26(41)36-28)33-19(16-32-24)15-31-18-10-8-17(9-11-18)25(40)34-20(27(42)43)12-13-21(38)30-14-6-4-2-1-3-5-7-22(39)37-44/h8-11,16,20,31,44H,1-7,12-15H2,(H,30,38)(H,34,40)(H,37,39)(H,42,43)(H3,29,32,35,36,41)/t20-/s2
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n/an/a 179n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry


Eur J Med Chem 96: 340-59 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.014
BindingDB Entry DOI: 10.7270/Q269759B
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50209796
PNG
(CHEMBL3885011)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)c2ccc(OC)cc12
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n/an/a 181n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50209791
PNG
(CHEMBL3883560)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)NCCCCCCCC(=O)NO
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n/an/a 183n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50209787
PNG
(CHEMBL3883667)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)NCCCCCC(=O)NO
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n/an/a 191n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50080003
PNG
(CHEMBL3415969)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)NO)C(O)=O)nc2c(=O)[nH]1 |r|
Show InChI InChI=1/C27H35N9O7/c28-27-34-23-22(25(40)35-27)32-18(15-31-23)14-30-17-9-7-16(8-10-17)24(39)33-19(26(41)42)11-12-20(37)29-13-5-3-1-2-4-6-21(38)36-43/h7-10,15,19,30,43H,1-6,11-14H2,(H,29,37)(H,33,39)(H,36,38)(H,41,42)(H3,28,31,34,35,40)/t19-/s2
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n/an/a 193n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry


Eur J Med Chem 96: 340-59 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.014
BindingDB Entry DOI: 10.7270/Q269759B
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50209792
PNG
(CHEMBL3884279)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(=O)NCCCCCCC(=O)NO
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n/an/a 208n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50209796
PNG
(CHEMBL3885011)
Show SMILES COC(=O)Cc1c(C)n(Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)c2ccc(OC)cc12
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n/an/a 209n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis


Bioorg Med Chem 25: 1202-1218 (2017)


Article DOI: 10.1016/j.bmc.2016.12.032
BindingDB Entry DOI: 10.7270/Q2F76FJW
More data for this
Ligand-Target Pair
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