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Compile Data Set for Download or QSAR

Found 251 hits with Last Name = 'oyelere' and Initial = 'ak'   
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
Androgen Receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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3.20n/a 4.70n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM104030
PNG
(Aryl Nilutamide HDACi analog 14e)
Show SMILES CC1(C)N(Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H32F3N7O4/c1-29(2)27(42)40(23-14-13-22(17-34)24(16-23)30(31,32)33)28(43)39(29)18-20-9-11-21(12-10-20)25-19-38(37-35-25)15-7-5-3-4-6-8-26(41)36-44/h9-14,16,19,44H,3-8,15,18H2,1-2H3,(H,36,41)
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440n/a 650n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104029
PNG
(Aryl Nilutamide HDACi analog 14d)
Show SMILES CC1(C)N(Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H30F3N7O4/c1-28(2)26(41)39(22-13-12-21(16-33)23(15-22)29(30,31)32)27(42)38(28)17-19-8-10-20(11-9-19)24-18-37(36-34-24)14-6-4-3-5-7-25(40)35-43/h8-13,15,18,43H,3-7,14,17H2,1-2H3,(H,35,40)
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460n/a 690n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104027
PNG
(Aryl Nilutamide HDACi analog 14b)
Show SMILES CC1(C)N(Cc2ccc(cc2)-c2cn(CCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C27H26F3N7O4/c1-26(2)24(39)37(20-11-10-19(14-31)21(13-20)27(28,29)30)25(40)36(26)15-17-6-8-18(9-7-17)22-16-35(34-32-22)12-4-3-5-23(38)33-41/h6-11,13,16,41H,3-5,12,15H2,1-2H3,(H,33,38)
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670n/a 1.00E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104026
PNG
(Aryl Nilutamide HDACi analog 14a)
Show SMILES CC1(C)N(Cc2ccc(cc2)-c2cn(CCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H24F3N7O4/c1-25(2)23(38)36(19-10-9-18(13-30)20(12-19)26(27,28)29)24(39)35(25)14-16-5-7-17(8-6-16)21-15-34(33-31-21)11-3-4-22(37)32-40/h5-10,12,15,40H,3-4,11,14H2,1-2H3,(H,32,37)
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720n/a 1.08E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104028
PNG
(Aryl Nilutamide HDACi analog 14c)
Show SMILES CC1(C)N(Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H28F3N7O4/c1-27(2)25(40)38(21-12-11-20(15-32)22(14-21)28(29,30)31)26(41)37(27)16-18-7-9-19(10-8-18)23-17-36(35-33-23)13-5-3-4-6-24(39)34-42/h7-12,14,17,42H,3-6,13,16H2,1-2H3,(H,34,39)
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800n/a 1.20E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104037
PNG
(Alkyl Nilutamide HDACi analog 15f)
Show SMILES CC1(C)N(CCCCc2cn(CCCCCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H36F3N7O4/c1-27(2)25(40)38(22-14-13-20(18-32)23(17-22)28(29,30)31)26(41)37(27)16-10-8-11-21-19-36(35-33-21)15-9-6-4-3-5-7-12-24(39)34-42/h13-14,17,19,42H,3-12,15-16H2,1-2H3,(H,34,39)
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960n/a 1.43E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104031
PNG
(Aryl Nilutamide HDACi analog 14f)
Show SMILES CC1(C)N(Cc2ccc(cc2)-c2cn(CCCCCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C31H34F3N7O4/c1-30(2)28(43)41(24-15-14-23(18-35)25(17-24)31(32,33)34)29(44)40(30)19-21-10-12-22(13-11-21)26-20-39(38-36-26)16-8-6-4-3-5-7-9-27(42)37-45/h10-15,17,20,45H,3-9,16,19H2,1-2H3,(H,37,42)
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1.06E+3n/a 1.59E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50135908
PNG
(4-(4,4-Dimethyl-2,5-dioxo-imidazolidin-1-yl)-2-tri...)
Show SMILES CC1(C)NC(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C13H10F3N3O2/c1-12(2)10(20)19(11(21)18-12)8-4-3-7(6-17)9(5-8)13(14,15)16/h3-5H,1-2H3,(H,18,21)
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1.28E+3n/a 1.91E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50425732
PNG
(ENZALUTAMIDE | US10053433, FC 4.129 | Xtandi)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
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1.35E+3n/a 2.03E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104036
PNG
(Alkyl Nilutamide HDACi analog 15e)
Show SMILES CC1(C)N(CCCCc2cn(CCCCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C27H34F3N7O4/c1-26(2)24(39)37(21-13-12-19(17-31)22(16-21)27(28,29)30)25(40)36(26)15-9-7-10-20-18-35(34-32-20)14-8-5-3-4-6-11-23(38)33-41/h12-13,16,18,41H,3-11,14-15H2,1-2H3,(H,33,38)
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2.37E+3n/a 3.55E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18525
PNG
(Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...)
Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
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2.46E+3n/a 3.69E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM104035
PNG
(Alkyl Nilutamide HDACi analog 15d)
Show SMILES CC1(C)N(CCCCc2cn(CCCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H32F3N7O4/c1-25(2)23(38)36(20-12-11-18(16-30)21(15-20)26(27,28)29)24(39)35(25)14-8-6-9-19-17-34(33-31-19)13-7-4-3-5-10-22(37)32-40/h11-12,15,17,40H,3-10,13-14H2,1-2H3,(H,32,37)
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2.60E+3n/a 3.91E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104034
PNG
(Alkyl Nilutamide HDACi analog 15c)
Show SMILES CC1(C)N(CCCCc2cn(CCCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H30F3N7O4/c1-24(2)22(37)35(19-11-10-17(15-29)20(14-19)25(26,27)28)23(38)34(24)13-7-5-8-18-16-33(32-30-18)12-6-3-4-9-21(36)31-39/h10-11,14,16,39H,3-9,12-13H2,1-2H3,(H,31,36)
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2.68E+3n/a 4.02E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104032
PNG
(Alkyl Nilutamide HDACi analog 15a)
Show SMILES CC1(C)N(CCCCc2cn(CCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H26F3N7O4/c1-22(2)20(35)33(17-9-8-15(13-27)18(12-17)23(24,25)26)21(36)32(22)11-4-3-6-16-14-31(30-28-16)10-5-7-19(34)29-37/h8-9,12,14,37H,3-7,10-11H2,1-2H3,(H,29,34)
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3.96E+3n/a 5.93E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM104033
PNG
(Alkyl Nilutamide HDACi analog 15b)
Show SMILES CC1(C)N(CCCCc2cn(CCCCC(=O)NO)nn2)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H28F3N7O4/c1-23(2)21(36)34(18-10-9-16(14-28)19(13-18)24(25,26)27)22(37)33(23)12-6-3-7-17-15-32(31-29-17)11-5-4-8-20(35)30-38/h9-10,13,15,38H,3-8,11-12H2,1-2H3,(H,30,35)
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4.48E+3n/a 6.73E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
A series of dilutions of the compounds were prepared with 10% DMSO in HDAC assay buffer, and 5uL of the dilution was added to a 50uL reaction so that...


ACS Chem Biol 8: 2550-60 (2013)


Article DOI: 10.1021/cb400542w
BindingDB Entry DOI: 10.7270/Q2CR5S01
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM27188
PNG
(triazole-linked clarithromycin-based compound, 24d)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](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)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
Show InChI InChI=1S/C45H73N5O12/c1-11-35-45(8,57)40(55)28(4)37(52)26(2)23-44(7,59-10)41(29(5)38(53)30(6)42(56)61-35)62-43-39(54)34(22-27(3)60-43)49(9)24-31-17-19-32(20-18-31)33-25-50(48-46-33)21-15-13-12-14-16-36(51)47-58/h17-20,25-30,34-35,38-41,43,53-55,57-58H,11-16,21-24H2,1-10H3,(H,47,51)/t26-,27-,28+,29+,30-,34+,35-,38+,39-,40-,41-,43+,44-,45-/m1/s1
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n/an/a 1.90n/an/an/an/a8.037



Georgia Institute of Technology



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


J Med Chem 52: 456-68 (2009)


Article DOI: 10.1021/jm801128g
BindingDB Entry DOI: 10.7270/Q2542KXF
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50235296
PNG
(CHEMBL4096623)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)-c1cn(CCCCCCC(=O)NO)nn1
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n/an/a 3.80n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL




Bioorg Med Chem Lett 27: 744-749 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.044
BindingDB Entry DOI: 10.7270/Q25B04R4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM27187
PNG
(triazole-linked clarithromycin-based compound, 24c)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[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)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
Show InChI InChI=1S/C53H87N5O15/c1-14-40-53(10,65)46(62)32(4)43(60)30(2)26-52(9,68-13)48(33(5)45(34(6)49(64)71-40)72-42-27-51(8,67-12)47(63)35(7)70-42)73-50-44(61)39(25-31(3)69-50)57(11)28-36-20-22-37(23-21-36)38-29-58(56-54-38)24-18-16-15-17-19-41(59)55-66/h20-23,29-35,39-40,42,44-48,50,61-63,65-66H,14-19,24-28H2,1-13H3,(H,55,59)/t30-,31-,32+,33+,34-,35+,39+,40-,42+,44-,45+,46-,47+,48-,50+,51-,52-,53-/m1/s1
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n/an/a 4.10n/an/an/an/a8.037



Georgia Institute of Technology



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


J Med Chem 52: 456-68 (2009)


Article DOI: 10.1021/jm801128g
BindingDB Entry DOI: 10.7270/Q2542KXF
More data for this
Ligand-Target Pair
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 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 (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))
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 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 1


(Homo sapiens (Human))
BDBM27180
PNG
(7-{4-[4-({[(2S,3R,4S,6R)-2-{[(2R,3S,4R,5R,8R,10R,1...)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](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)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
Show InChI InChI=1S/C45H76N6O11/c1-11-36-45(8,58)40(55)31(6)49(9)24-27(2)23-44(7,57)41(29(4)38(53)30(5)42(56)61-36)62-43-39(54)35(22-28(3)60-43)50(10)25-32-17-19-33(20-18-32)34-26-51(48-46-34)21-15-13-12-14-16-37(52)47-59/h17-20,26-31,35-36,38-41,43,53-55,57-59H,11-16,21-25H2,1-10H3,(H,47,52)/t27-,28-,29+,30-,31-,35+,36-,38+,39-,40-,41-,43+,44-,45-/m1/s1
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n/an/a 10.6n/an/an/an/a8.037



Georgia Institute of Technology



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


J Med Chem 52: 456-68 (2009)


Article DOI: 10.1021/jm801128g
BindingDB Entry DOI: 10.7270/Q2542KXF
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 1/6


(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 11n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL




Bioorg Med Chem Lett 27: 744-749 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.044
BindingDB Entry DOI: 10.7270/Q25B04R4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50235293
PNG
(CHEMBL4102456)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)-c1cn(CCCCCCCC(=O)NO)nn1
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n/an/a 12n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL




Bioorg Med Chem Lett 27: 744-749 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.044
BindingDB Entry DOI: 10.7270/Q25B04R4
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 1


(Homo sapiens (Human))
BDBM27179
PNG
(triazole-linked azithromycin-based compound, 16c)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[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)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
Show InChI InChI=1S/C53H90N6O14/c1-14-41-53(10,66)46(62)35(6)57(11)28-31(2)26-51(8,65)48(33(4)45(34(5)49(64)71-41)72-43-27-52(9,68-13)47(63)36(7)70-43)73-50-44(61)40(25-32(3)69-50)58(12)29-37-20-22-38(23-21-37)39-30-59(56-54-39)24-18-16-15-17-19-42(60)55-67/h20-23,30-36,40-41,43-48,50,61-63,65-67H,14-19,24-29H2,1-13H3,(H,55,60)/t31-,32-,33+,34-,35-,36+,40+,41-,43+,44-,45+,46-,47+,48-,50+,51-,52-,53-/m1/s1
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n/an/a 13.9n/an/an/an/a8.037



Georgia Institute of Technology



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...


J Med Chem 52: 456-68 (2009)


Article DOI: 10.1021/jm801128g
BindingDB Entry DOI: 10.7270/Q2542KXF
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 1/6


(Homo sapiens (Human))
BDBM50235296
PNG
(CHEMBL4096623)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)-c1cn(CCCCCCC(=O)NO)nn1
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n/an/a 16n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL




Bioorg Med Chem Lett 27: 744-749 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.044
BindingDB Entry DOI: 10.7270/Q25B04R4
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 1


(Homo sapiens (Human))
BDBM50235295
PNG
(CHEMBL4092997)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cn1)-c1cn(CCCCCCC(=O)NO)nn1
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n/an/a 17n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL




Bioorg Med Chem Lett 27: 744-749 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.044
BindingDB Entry DOI: 10.7270/Q25B04R4
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))
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))
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 1/6


(Homo sapiens (Human))
BDBM50235293
PNG
(CHEMBL4102456)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)-c1cn(CCCCCCCC(=O)NO)nn1
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n/an/a 27n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL




Bioorg Med Chem Lett 27: 744-749 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.044
BindingDB Entry DOI: 10.7270/Q25B04R4
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 31n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL




Bioorg Med Chem Lett 27: 744-749 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.044
BindingDB Entry DOI: 10.7270/Q25B04R4
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 1/6


(Homo sapiens (Human))
BDBM50235295
PNG
(CHEMBL4092997)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cn1)-c1cn(CCCCCCC(=O)NO)nn1
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n/an/a 34n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL




Bioorg Med Chem Lett 27: 744-749 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.044
BindingDB Entry DOI: 10.7270/Q25B04R4
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
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