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Compile Data Set for Download or QSAR

Found 330 hits with Last Name = 'schmidtkunz' and Initial = 'k'   
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 8


(Homo sapiens (Human))		BDBM50534338
PNG
(CHEMBL4534486)
Show SMILES ONC(=O)[C@H](Cc1ccccc1)n1nnc(c1C#CC1CC1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H20N4O2/c27-22(24-28)20(15-17-7-3-1-4-8-17)26-19(14-13-16-11-12-16)21(23-25-26)18-9-5-2-6-10-18/h1-10,16,20,28H,11-12,15H2,(H,24,27)/t20-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112338
BindingDB Entry DOI: 10.7270/Q2VD7363
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM22449
PNG
(CHEMBL356769 | N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-...)
Show SMILES OCc1ccc(cc1)[C@@H]1C[C@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
Show InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC6 using RHKKAc fluorogenic peptide substrate

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50510962
PNG
(CHEMBL4454646)
Show SMILES Cc1noc(C)c1-c1ccc2n(CCCCCCC(=O)NO)cc(Cc3ccc(F)cc3)c2c1
Show InChI InChI=1S/C27H30FN3O3/c1-18-27(19(2)34-30-18)21-10-13-25-24(16-21)22(15-20-8-11-23(28)12-9-20)17-31(25)14-6-4-3-5-7-26(32)29-33/h8-13,16-17,33H,3-7,14-15H2,1-2H3,(H,29,32)
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HDAC3 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112338
BindingDB Entry DOI: 10.7270/Q2VD7363
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50513919
PNG
(CHEMBL4457162)
Show SMILES ONC(=O)c1ccc(CN2c3ccccc3Sc3cccnc23)cc1
Show InChI InChI=1S/C19H15N3O2S/c23-19(21-24)14-9-7-13(8-10-14)12-22-15-4-1-2-5-16(15)25-17-6-3-11-20-18(17)22/h1-11,24H,12H2,(H,21,23)
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n/an/a 5n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50252396
PNG
(CHEMBL4077645)
Show SMILES ONC(=O)c1ccc(CC(=O)NC2=CC(=O)c3ccccc3C2=O)cc1 |t:12|
Show InChI InChI=1S/C19H14N2O5/c22-16-10-15(18(24)14-4-2-1-3-13(14)16)20-17(23)9-11-5-7-12(8-6-11)19(25)21-26/h1-8,10,26H,9H2,(H,20,23)(H,21,25)
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HDAC6 using Z-(Ac)Lys-AMC as substrate after 90 mins by fluorescence based micro plate assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112338
BindingDB Entry DOI: 10.7270/Q2VD7363
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50562487
PNG
(CHEMBL4757504)
Show SMILES CCN(CC)Cc1ccc(Cn2c3ccccc3c(-c3ccccc3)c(OCc3ccc(cc3)C(=O)NO)c2=O)cc1
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n/an/a 6.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate ...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112998
BindingDB Entry DOI: 10.7270/Q2D50RNP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517576
PNG
(CHEMBL4468273)
Show SMILES ONC(=O)c1ccc(CN2c3ccccc3Sc3ccncc23)cc1
Show InChI InChI=1S/C19H15N3O2S/c23-19(21-24)14-7-5-13(6-8-14)12-22-15-3-1-2-4-17(15)25-18-9-10-20-11-16(18)22/h1-11,24H,12H2,(H,21,23)
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n/an/a 7n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM22449
PNG
(CHEMBL356769 | N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-...)
Show SMILES OCc1ccc(cc1)[C@@H]1C[C@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
Show InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517583
PNG
(CHEMBL4556275)
Show SMILES ONC(=O)c1ccc(CN2c3ccncc3Sc3ccncc23)cc1
Show InChI InChI=1S/C18H14N4O2S/c23-18(21-24)13-3-1-12(2-4-13)11-22-14-5-7-20-10-17(14)25-16-6-8-19-9-15(16)22/h1-10,24H,11H2,(H,21,23)
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n/an/a 9n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
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


TBA

Assay Description
Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113745
BindingDB Entry DOI: 10.7270/Q2QJ7N3H
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517567
PNG
(CHEMBL4545246)
Show SMILES COc1ccc2Sc3ccccc3N(Cc3ccc(cc3)C(=O)NO)c2c1
Show InChI InChI=1S/C21H18N2O3S/c1-26-16-10-11-20-18(12-16)23(17-4-2-3-5-19(17)27-20)13-14-6-8-15(9-7-14)21(24)22-25/h2-12,25H,13H2,1H3,(H,22,24)
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n/an/a 10n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517585
PNG
(CHEMBL4443794)
Show SMILES ONC(=O)c1ccc(CN2c3ccccc3Sc3ccnnc23)cc1
Show InChI InChI=1S/C18H14N4O2S/c23-18(21-24)13-7-5-12(6-8-13)11-22-14-3-1-2-4-15(14)25-16-9-10-19-20-17(16)22/h1-10,24H,11H2,(H,21,23)
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n/an/a 11n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517570
PNG
(CHEMBL4530950)
Show SMILES ONC(=O)c1ccc(CN2c3ccccc3Sc3ccc(Cl)cc23)cc1
Show InChI InChI=1S/C20H15ClN2O2S/c21-15-9-10-19-17(11-15)23(16-3-1-2-4-18(16)26-19)12-13-5-7-14(8-6-13)20(24)22-25/h1-11,25H,12H2,(H,22,24)
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n/an/a 12n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50562491
PNG
(CHEMBL4744710)
Show SMILES CCN(CC)Cc1ccc(Cn2c3ccccc3c(-c3cccnc3)c(OCc3ccc(cc3)C(=O)NO)c2=O)cc1
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate ...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112998
BindingDB Entry DOI: 10.7270/Q2D50RNP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517572
PNG
(CHEMBL4439108)
Show SMILES ONC(=O)c1ccc(CN2c3ccncc3Sc3ncccc23)cc1
Show InChI InChI=1S/C18H14N4O2S/c23-17(21-24)13-5-3-12(4-6-13)11-22-14-7-9-19-10-16(14)25-18-15(22)2-1-8-20-18/h1-10,24H,11H2,(H,21,23)
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n/an/a 12n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517574
PNG
(CHEMBL4444811)
Show SMILES ONC(=O)c1ccc(CN2c3ccccc3S(=O)(=O)c3ccccc23)cc1
Show InChI InChI=1S/C20H16N2O4S/c23-20(21-24)15-11-9-14(10-12-15)13-22-16-5-1-3-7-18(16)27(25,26)19-8-4-2-6-17(19)22/h1-12,24H,13H2,(H,21,23)
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n/an/a 13n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50538729
PNG
(CHEMBL4649617)
Show SMILES ONC(=O)c1ccc(NCc2csc3ccccc23)cc1
Show InChI InChI=1S/C16H14N2O2S/c19-16(18-20)11-5-7-13(8-6-11)17-9-12-10-21-15-4-2-1-3-14(12)15/h1-8,10,17,20H,9H2,(H,18,19)
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HDAC6 using Z-(Ac)Lys-AMC as substrate after 90 mins by fluorescence based micro plate assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112338
BindingDB Entry DOI: 10.7270/Q2VD7363
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517578
PNG
(CHEMBL4546254)
Show SMILES ONC(=O)c1ccc(CN2c3cccnc3Sc3cccnc23)cc1
Show InChI InChI=1S/C18H14N4O2S/c23-17(21-24)13-7-5-12(6-8-13)11-22-14-3-1-10-20-18(14)25-15-4-2-9-19-16(15)22/h1-10,24H,11H2,(H,21,23)
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n/an/a 14n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
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



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC6 using RHKKAc fluorogenic peptide substrate

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517569
PNG
(CHEMBL4450965)
Show SMILES ONC(=O)c1ccc(CN2c3ccccc3Sc3cccc(Cl)c23)cc1
Show InChI InChI=1S/C20H15ClN2O2S/c21-15-4-3-7-18-19(15)23(16-5-1-2-6-17(16)26-18)12-13-8-10-14(11-9-13)20(24)22-25/h1-11,25H,12H2,(H,22,24)
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n/an/a 16n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517577
PNG
(CHEMBL4442266)
Show SMILES ONC(=O)c1ccc(CN2c3ccccc3Sc3nccnc23)cc1
Show InChI InChI=1S/C18H14N4O2S/c23-17(21-24)13-7-5-12(6-8-13)11-22-14-3-1-2-4-15(14)25-18-16(22)19-9-10-20-18/h1-10,24H,11H2,(H,21,23)
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n/an/a 17n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517581
PNG
(CHEMBL4581606)
Show SMILES ONC(=O)c1ccc(CN2c3ccccc3Sc3cc(Cl)nnc23)cc1
Show InChI InChI=1S/C18H13ClN4O2S/c19-16-9-15-17(21-20-16)23(13-3-1-2-4-14(13)26-15)10-11-5-7-12(8-6-11)18(24)22-25/h1-9,25H,10H2,(H,22,24)
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n/an/a 18n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517566
PNG
(CHEMBL4436946)
Show SMILES ONC(=O)c1ccc(CN2N=CC=C3Sc4ccccc4N=C23)cc1 |c:10,t:12,22|
Show InChI InChI=1S/C18H14N4O2S/c23-18(21-24)13-7-5-12(6-8-13)11-22-17-16(9-10-19-22)25-15-4-2-1-3-14(15)20-17/h1-10,24H,11H2,(H,21,23)
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n/an/a 19n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50578975
PNG
(CHEMBL4870316)
Show SMILES COc1ccc(cc1NC(=O)c1cc(ccc1OC)C(=O)NO)C(C)=O
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n/an/a 20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HDAC6 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113745
BindingDB Entry DOI: 10.7270/Q2QJ7N3H
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50578967
PNG
(CHEMBL4852163)
Show SMILES CCCOc1ccc(cc1C(=O)Nc1cc(ccc1C)C(=O)NO)C(C)=O
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n/an/a 20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HDAC6 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113745
BindingDB Entry DOI: 10.7270/Q2QJ7N3H
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517568
PNG
(CHEMBL4438566)
Show SMILES ONC(=O)c1ccc(CN2c3ccccc3Sc3ccccc23)cc1
Show InChI InChI=1S/C20H16N2O2S/c23-20(21-24)15-11-9-14(10-12-15)13-22-16-5-1-3-7-18(16)25-19-8-4-2-6-17(19)22/h1-12,24H,13H2,(H,21,23)
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n/an/a 22n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517565
PNG
(CHEMBL4472834)
Show SMILES ONC(=O)c1ccc(CN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)cc1
Show InChI InChI=1S/C21H15F3N2O2S/c22-21(23,24)15-9-10-19-17(11-15)26(16-3-1-2-4-18(16)29-19)12-13-5-7-14(8-6-13)20(27)25-28/h1-11,28H,12H2,(H,25,27)
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n/an/a 25n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50562489
PNG
(CHEMBL4750401)
Show SMILES ONC(=O)c1ccc(COc2c(-c3cccnc3)c3ccccc3n(Cc3ccccc3)c2=O)cc1
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n/an/a 26n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate ...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112998
BindingDB Entry DOI: 10.7270/Q2D50RNP
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50164532
PNG
(CHEMBL3797516)
Show SMILES COc1ccc(cc1OCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C15H15NO4/c1-19-13-8-7-12(15(17)16-18)9-14(13)20-10-11-5-3-2-4-6-11/h2-9,18H,10H2,1H3,(H,16,17)
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n/an/a 27n/an/an/an/an/an/a



Martin-Luther University of Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate af...

J Med Chem 60: 10188-10204 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01447
BindingDB Entry DOI: 10.7270/Q2DZ0BQJ
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50246866
PNG
(CHEMBL4078458 | US11505523, Compound 22d)
Show SMILES COc1ccc(\C=C\C(=O)NO)c(c1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H19NO3/c1-26-20-13-11-19(12-14-22(24)23-25)21(15-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-15,25H,1H3,(H,23,24)/b14-12+
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n/an/a 27n/an/an/an/an/an/a



Martin-Luther University of Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8 (1 to 377 residues) expressed in Escherichia coli BL21(DE3) using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins fol...

J Med Chem 60: 10188-10204 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01447
BindingDB Entry DOI: 10.7270/Q2DZ0BQJ
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50246866
PNG
(CHEMBL4078458 | US11505523, Compound 22d)
Show SMILES COc1ccc(\C=C\C(=O)NO)c(c1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H19NO3/c1-26-20-13-11-19(12-14-22(24)23-25)21(15-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-15,25H,1H3,(H,23,24)/b14-12+
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n/an/a 27n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112338
BindingDB Entry DOI: 10.7270/Q2VD7363
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 30n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517571
PNG
(CHEMBL4551531)
Show SMILES CCSc1ccc2Sc3ccccc3N(Cc3ccc(cc3)C(=O)NO)c2c1
Show InChI InChI=1S/C22H20N2O2S2/c1-2-27-17-11-12-21-19(13-17)24(18-5-3-4-6-20(18)28-21)14-15-7-9-16(10-8-15)22(25)23-26/h3-13,26H,2,14H2,1H3,(H,23,25)
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n/an/a 31n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50260597
PNG
(CHEMBL4079901)
Show SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCCCC(=O)NO)c(C)c1
Show InChI InChI=1S/C23H27N3O6/c1-13-9-15(10-14(2)21(13)32-8-6-5-7-19(27)26-29)22-24-17-11-16(30-3)12-18(31-4)20(17)23(28)25-22/h9-12,29H,5-8H2,1-4H3,(H,26,27)(H,24,25,28)
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n/an/a 32n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HDAC1 using Z-(Ac)Lys-AMC as substrate after 90 mins by fluorescence based micro plate assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112338
BindingDB Entry DOI: 10.7270/Q2VD7363
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517573
PNG
(CHEMBL4436806)
Show SMILES CN1CCC2=C(C1)N(Cc1ccc(cc1)C(=O)NO)c1ccccc1S2 |c:4|
Show InChI InChI=1S/C20H21N3O2S/c1-22-11-10-19-17(13-22)23(16-4-2-3-5-18(16)26-19)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 32n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50562492
PNG
(CHEMBL4752147)
Show SMILES Cn1c2ccccc2c(C2CCCCC2)c(OCc2ccc(cc2)C(=O)NO)c1=O
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n/an/a 33n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate ...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112998
BindingDB Entry DOI: 10.7270/Q2D50RNP
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50246847
PNG
(CHEMBL4089635)
Show SMILES Cc1ccc(cc1NCc1ccc(Cl)cc1Cl)C(=O)NO
Show InChI InChI=1S/C15H14Cl2N2O2/c1-9-2-3-10(15(20)19-21)6-14(9)18-8-11-4-5-12(16)7-13(11)17/h2-7,18,21H,8H2,1H3,(H,19,20)
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n/an/a 35n/an/an/an/an/an/a



Martin-Luther University of Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate af...

J Med Chem 60: 10188-10204 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01447
BindingDB Entry DOI: 10.7270/Q2DZ0BQJ
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50517579
PNG
(CHEMBL4442157)
Show SMILES Cc1nc2N(Cc3ccc(cc3)C(=O)NO)c3ccccc3Sc2s1
Show InChI InChI=1S/C18H15N3O2S2/c1-11-19-16-18(24-11)25-15-5-3-2-4-14(15)21(16)10-12-6-8-13(9-7-12)17(22)20-23/h2-9,23H,10H2,1H3,(H,20,22)
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n/an/a 37n/an/an/an/an/an/a



Ludwig-Maximilians University Munich

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated ...

J Med Chem 62: 1138-1166 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01090
BindingDB Entry DOI: 10.7270/Q2J67MB7
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50246874
PNG
(CHEMBL4095643)
Show SMILES COc1ccc(cc1C(=O)Nc1ccc(Cl)cc1)C(=O)NO
Show InChI InChI=1S/C15H13ClN2O4/c1-22-13-7-2-9(14(19)18-21)8-12(13)15(20)17-11-5-3-10(16)4-6-11/h2-8,21H,1H3,(H,17,20)(H,18,19)
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n/an/a 38n/an/an/an/an/an/a



Martin-Luther University of Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate af...

J Med Chem 60: 10188-10204 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01447
BindingDB Entry DOI: 10.7270/Q2DZ0BQJ
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 40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HDAC6 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113745
BindingDB Entry DOI: 10.7270/Q2QJ7N3H
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50246874
PNG
(CHEMBL4095643)
Show SMILES COc1ccc(cc1C(=O)Nc1ccc(Cl)cc1)C(=O)NO
Show InChI InChI=1S/C15H13ClN2O4/c1-22-13-7-2-9(14(19)18-21)8-12(13)15(20)17-11-5-3-10(16)4-6-11/h2-8,21H,1H3,(H,17,20)(H,18,19)
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n/an/a 40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113745
BindingDB Entry DOI: 10.7270/Q2QJ7N3H
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50399672
PNG
(CHEMBL2178342)
Show SMILES ONC(=O)c1cccc(c1)-c1cn(CSc2ccccc2)nn1
Show InChI InChI=1S/C16H14N4O2S/c21-16(18-22)13-6-4-5-12(9-13)15-10-20(19-17-15)11-23-14-7-2-1-3-8-14/h1-10,22H,11H2,(H,18,21)
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n/an/a 44n/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Inhibition of human His-thioredoxin-tagged HDAC8 expressed in Escherichia coli BL21 (DE3) cells using Fluor de Lys (R)-HDAC8 as substrate by fluorome...

J Med Chem 61: 10000-10016 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01087
BindingDB Entry DOI: 10.7270/Q2VM4FT7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50562490
PNG
(CHEMBL4793901)
Show SMILES ONC(=O)c1ccc(COc2c(-c3cccnc3)c3ccccc3n(Cc3ccncc3)c2=O)cc1
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n/an/a 45n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate ...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112998
BindingDB Entry DOI: 10.7270/Q2D50RNP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50562488
PNG
(CHEMBL4787955)
Show SMILES Cn1c2ccccc2c(-c2cccnc2)c(OCc2ccc(cc2)C(=O)NO)c1=O
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TBA

Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate ...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112998
BindingDB Entry DOI: 10.7270/Q2D50RNP
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50458430
PNG
(CHEMBL4206936)
Show SMILES ONC(=O)c1cccc(c1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C13H12N2O4S/c16-13(14-17)10-5-4-8-12(9-10)20(18,19)15-11-6-2-1-3-7-11/h1-9,15,17H,(H,14,16)
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TBA

Assay Description
Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112338
BindingDB Entry DOI: 10.7270/Q2VD7363
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50559724
PNG
(CHEMBL3220922)
Show SMILES CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
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n/an/a 50n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD4 (unknown origin)

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112338
BindingDB Entry DOI: 10.7270/Q2VD7363
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50450625
PNG
(CHEMBL4160522)
Show SMILES ONC(=O)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1
Show InChI InChI=1S/C16H11ClN2O3S/c17-12-5-4-10(15(20)19-22)8-13(12)18-16(21)11-3-1-2-9-6-7-23-14(9)11/h1-8,22H,(H,18,21)(H,19,20)
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n/an/a 53n/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculovirus infected Sf9 insect cells using Z(Ac)Lys-AMC as substrate by flu...

J Med Chem 61: 10000-10016 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01087
BindingDB Entry DOI: 10.7270/Q2VM4FT7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50562482
PNG
(CHEMBL4777726)
Show SMILES COc1c(-c2ccccc2)c2ccccc2n(Cc2ccc(cc2)C(=O)NO)c1=O
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TBA

Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate ...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112998
BindingDB Entry DOI: 10.7270/Q2D50RNP
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50105327
PNG
(JNJ-26481585 | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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n/an/a 64n/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Inhibition of human His-thioredoxin-tagged HDAC8 expressed in Escherichia coli BL21 (DE3) cells using Fluor de Lys (R)-HDAC8 as substrate by fluorome...

J Med Chem 61: 10000-10016 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01087
BindingDB Entry DOI: 10.7270/Q2VM4FT7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50564920
PNG
(CHEMBL4789607)
Show SMILES COc1ccc(cc1C(=O)Nc1ccc2n(C)c(=O)c(C)cc2c1)C(=O)NO
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TBA

Assay Description
Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112338
BindingDB Entry DOI: 10.7270/Q2VD7363
More data for this
Ligand-Target Pair
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