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Compile Data Set for Download or QSAR

Found 288 hits with Last Name = 'borkhardt' and Initial = 'a'   
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
Proteasome subunit beta type-5


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human SEM cells using Suc-LLVY aminoluciferin as substrate after 2 hrs by proteasome-Gl...


J Med Chem 61: 10299-10309 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01487
BindingDB Entry DOI: 10.7270/Q26W9DMW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50602361
PNG
(CHEMBL5206304)
Show SMILES ONC(=O)CCCCCCNC(=O)c1ccc(NC(=O)CCCCCCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)cc1
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n/an/a 4.90n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01659
BindingDB Entry DOI: 10.7270/Q2862MJJ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50369344
PNG
(CHEMBL4170198)
Show SMILES CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C26H28N4O4/c1-29(2)23-14-12-22(13-15-23)26(33)30(17-20-8-10-21(11-9-20)25(32)28-34)18-24(31)27-16-19-6-4-3-5-7-19/h3-15,34H,16-18H2,1-2H3,(H,27,31)(H,28,32)
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n/an/a 5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 6.70n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVY aminoluciferin as substrate after 2 hrs by proteasome-G...


J Med Chem 61: 10299-10309 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01487
BindingDB Entry DOI: 10.7270/Q26W9DMW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 8.5n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant human HDAC6 expressed in baculovirus infected insect cells using RHKK(Ac)AMC as substrate by fluoresc...


J Med Chem 61: 10299-10309 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01487
BindingDB Entry DOI: 10.7270/Q26W9DMW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-His-tagged full length recombinant human HDAC1 expressed in Sf21 insect cells using RHKK(Ac)AMC as substrate by fluores...


J Med Chem 61: 10299-10309 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01487
BindingDB Entry DOI: 10.7270/Q26W9DMW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588683
PNG
(CHEMBL5187433)
Show SMILES CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(cc1F)C(=O)NO
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n/an/a 10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588683
PNG
(CHEMBL5187433)
Show SMILES CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(cc1F)C(=O)NO
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50571361
PNG
(CHEMBL4876405)
Show SMILES ONC(=O)CCCCCONC(=O)c1ccc2ccccc2c1
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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using Boc-Lys(Ac)-AMC...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113095
BindingDB Entry DOI: 10.7270/Q22Z1991
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50369344
PNG
(CHEMBL4170198)
Show SMILES CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C26H28N4O4/c1-29(2)23-14-12-22(13-15-23)26(33)30(17-20-8-10-21(11-9-20)25(32)28-34)18-24(31)27-16-19-6-4-3-5-7-19/h3-15,34H,16-18H2,1-2H3,(H,27,31)(H,28,32)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50602356
PNG
(CHEMBL5198411)
Show SMILES ONC(=O)CCCCCCNC(=O)c1ccc(NC(=O)COCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)cc1
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n/an/a 12n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01659
BindingDB Entry DOI: 10.7270/Q2862MJJ
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50571348
PNG
(CHEMBL4850081)
Show SMILES ONC(=O)CCCCCONC(=O)c1cc2ccccc2[nH]1
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TBA

Assay Description
Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using Boc-Lys(Ac)-AMC...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113095
BindingDB Entry DOI: 10.7270/Q22Z1991
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588682
PNG
(CHEMBL5189808)
Show SMILES Cc1cc(C)cc(c1)C(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(cc1F)C(=O)NO
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3/NCOR2 expressed in baculovirus infected insect cells using RHKK(Ac)AMC as substrate by fluorescence-based assay


J Med Chem 61: 10299-10309 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01487
BindingDB Entry DOI: 10.7270/Q26W9DMW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50588683
PNG
(CHEMBL5187433)
Show SMILES CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(cc1F)C(=O)NO
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n/an/a 13n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
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 14n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50588683
PNG
(CHEMBL5187433)
Show SMILES CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(cc1F)C(=O)NO
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n/an/a 14n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
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 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b01888
BindingDB Entry DOI: 10.7270/Q2T157C4
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50105329
PNG
(CHEMBL1213492)
Show SMILES CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1
Show InChI InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50602360
PNG
(CHEMBL5194900)
Show SMILES ONC(=O)CCCCCCNC(=O)c1ccc(NC(=O)CCOCCOCCOCCOCCNC(=O)CNc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)cc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01659
BindingDB Entry DOI: 10.7270/Q2862MJJ
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588677
PNG
(CHEMBL5199849)
Show SMILES CN(C)c1ccc(cc1)C(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(cc1F)C(=O)NO
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n/an/a 16n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588688
PNG
(CHEMBL5201168)
Show SMILES COc1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(cc1F)C(=O)NO
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50602358
PNG
(CHEMBL5173745)
Show SMILES ONC(=O)CCCCCCNC(=O)c1ccc(NC(=O)CCOCCOCCOCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)cc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01659
BindingDB Entry DOI: 10.7270/Q2862MJJ
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588679
PNG
(CHEMBL5190554)
Show SMILES Cc1ccccc1C(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(cc1F)C(=O)NO
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588678
PNG
(CHEMBL5184839)
Show SMILES ONC(=O)c1ccc(CN(CC(=O)NC2CCCCC2)C(=O)c2ccccc2F)c(F)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50571360
PNG
(CHEMBL4875953)
Show SMILES ONC(=O)CCCCCONC(=O)c1cnc2ccccc2n1
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TBA

Assay Description
Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using Boc-Lys(Ac)-AMC...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113095
BindingDB Entry DOI: 10.7270/Q22Z1991
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588680
PNG
(CHEMBL5183285)
Show SMILES COc1ccccc1C(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(cc1F)C(=O)NO
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US10858323, Compound 2 | US11207431...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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TBA

Assay Description
Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b01888
BindingDB Entry DOI: 10.7270/Q2T157C4
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50398716
PNG
(CHEMBL2179618 | US10227295, Compound 5g | US940985...)
Show SMILES CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc1ccccc1
Show InChI InChI=1S/C19H23N3O3/c1-2-3-13-22(19(24)20-17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
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TBA

Assay Description
Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b01888
BindingDB Entry DOI: 10.7270/Q2T157C4
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588685
PNG
(CHEMBL5209024)
Show SMILES CN(C)c1ccc(cc1)C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(cc1F)C(=O)NO
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588676
PNG
(CHEMBL5180418)
Show SMILES Cc1cc(C)cc(c1)C(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(cc1F)C(=O)NO
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50602359
PNG
(CHEMBL5180701)
Show SMILES ONC(=O)CCCCCCNC(=O)c1ccc(NC(=O)CCOCCOCCOCCOCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)cc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01659
BindingDB Entry DOI: 10.7270/Q2862MJJ
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588690
PNG
(CHEMBL5197066)
Show SMILES CC(C)(C)NC(=O)CN(Cc1ccc(cc1F)C(=O)NO)C(=O)c1ccccc1Cl
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50588683
PNG
(CHEMBL5187433)
Show SMILES CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(cc1F)C(=O)NO
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
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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TBA

Assay Description
Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using Boc-Lys(Ac)-AMC...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113095
BindingDB Entry DOI: 10.7270/Q22Z1991
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588684
PNG
(CHEMBL5194945)
Show SMILES Cc1cc(C)cc(c1)C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(cc1F)C(=O)NO
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50571357
PNG
(CHEMBL4866536)
Show SMILES ONC(=O)CCCCCONC(=O)c1ccc2ccccc2n1
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TBA

Assay Description
Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using Boc-Lys(Ac)-AMC...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113095
BindingDB Entry DOI: 10.7270/Q22Z1991
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588686
PNG
(CHEMBL5189667)
Show SMILES CC(C)(C)NC(=O)CN(Cc1ccc(cc1F)C(=O)NO)C(=O)c1ccccc1F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50602357
PNG
(CHEMBL5169821)
Show SMILES ONC(=O)CCCCCCNC(=O)c1ccc(NC(=O)COCCOCCNC(=O)COc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)cc1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01659
BindingDB Entry DOI: 10.7270/Q2862MJJ
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of C-terminal GST-tagged recombinant human HDAC2 expressed in baculovirus infected insect cells using RHKK(Ac)AMC as substrate by fluoresc...


J Med Chem 61: 10299-10309 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01487
BindingDB Entry DOI: 10.7270/Q26W9DMW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588689
PNG
(CHEMBL5204510)
Show SMILES CC(C)(C)NC(=O)CN(Cc1ccc(cc1F)C(=O)NO)C(=O)c1ccccc1C(F)(F)F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588681
PNG
(CHEMBL5187865)
Show SMILES ONC(=O)c1ccc(CN(CC(=O)NC2CCCCC2)C(=O)c2ccccc2C(F)(F)F)c(F)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588687
PNG
(CHEMBL5188109)
Show SMILES Cc1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(cc1F)C(=O)NO
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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Heinrich Heine University D£sseldorf

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in imatinib-resistant human SUP-B15 cells using Suc-LLVY aminoluciferin as substrate after...


J Med Chem 61: 10299-10309 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01487
BindingDB Entry DOI: 10.7270/Q26W9DMW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50560881
PNG
(CHEMBL4786332)
Show SMILES ONC(=O)c1ccc(CN(Cc2nnnn2Cc2ccccc2)C(=O)c2ccccc2)cc1
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TBA

Assay Description
Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b01888
BindingDB Entry DOI: 10.7270/Q2T157C4
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50560884
PNG
(CHEMBL4800426)
Show SMILES ONC(=O)c1ccc(CN(Cc2nnnn2Cc2ccccc2)C(=O)c2ccccc2C(F)(F)F)cc1
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Assay Description
Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b01888
BindingDB Entry DOI: 10.7270/Q2T157C4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105329
PNG
(CHEMBL1213492)
Show SMILES CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1
Show InChI InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50588693
PNG
(CHEMBL5188237)
Show SMILES COc1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(cc1)C(=O)NO
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50369343
PNG
(CHEMBL4173361)
Show SMILES Cc1cc(C)cc(c1)C(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C25H31N3O4/c1-17-12-18(2)14-21(13-17)25(31)28(16-23(29)26-22-6-4-3-5-7-22)15-19-8-10-20(11-9-19)24(30)27-32/h8-14,22,32H,3-7,15-16H2,1-2H3,(H,26,29)(H,27,30)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01418
BindingDB Entry DOI: 10.7270/Q22N5679
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)
PDB
MMDB

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n/an/a 40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant HDAC6 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.9b01888
BindingDB Entry DOI: 10.7270/Q2T157C4
More data for this
Ligand-Target Pair
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