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Compile Data Set for Download or QSAR

Found 15 hits with Last Name = 'dos santos passos' and Initial = 'c'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone deacetylase 1/2/3


(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 5.90n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2/HDAC3 in human HeLa nuclear extracts using MAL as substrate after 4 hrs by UHPLC-ESI-MS/MS analysis


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
More data for this
Ligand-Target Pair
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 7.80n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human SHSY5Y cells using BATCP as substrate after 8 hrs by UHPLC-ESI-MS/MS analysis


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
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 16n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect cells using BATCP as substrate after 4 hrs by UHPLC-ESI-MS/MS analysis


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
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 16n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using MOCPAC as substrate after 4 hrs by UHPLC-ES...


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
More data for this
Ligand-Target Pair
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 19n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human SHSY5Y cells using MOCPAC as substrate after 8 hrs by UHPLC-ESI-MS/MS analysis


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
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 35n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect cells using BATCP as substrate after 4 hrs by UHPLC-ESI-MS/MS analysis


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50197083
PNG
(CHEMBL3890846)
Show SMILES ONC(=O)CCCCCc1ccc2OCOc2c1
Show InChI InChI=1S/C13H17NO4/c15-13(14-16)5-3-1-2-4-10-6-7-11-12(8-10)18-9-17-11/h6-8,16H,1-5,9H2,(H,14,15)
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n/an/a 37n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect cells using BATCP as substrate after 4 hrs by UHPLC-ESI-MS/MS analysis


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
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 94n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human SHSY5Y cells using BATCP as substrate after 8 hrs by UHPLC-ESI-MS/MS analysis


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50197083
PNG
(CHEMBL3890846)
Show SMILES ONC(=O)CCCCCc1ccc2OCOc2c1
Show InChI InChI=1S/C13H17NO4/c15-13(14-16)5-3-1-2-4-10-6-7-11-12(8-10)18-9-17-11/h6-8,16H,1-5,9H2,(H,14,15)
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n/an/a 164n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human SHSY5Y cells using BATCP as substrate after 8 hrs by UHPLC-ESI-MS/MS analysis


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
More data for this
Ligand-Target Pair
Histone deacetylase 1/2/3


(Homo sapiens (Human))
BDBM50197083
PNG
(CHEMBL3890846)
Show SMILES ONC(=O)CCCCCc1ccc2OCOc2c1
Show InChI InChI=1S/C13H17NO4/c15-13(14-16)5-3-1-2-4-10-6-7-11-12(8-10)18-9-17-11/h6-8,16H,1-5,9H2,(H,14,15)
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n/an/a 188n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2/HDAC3 in human HeLa nuclear extracts using MAL as substrate after 4 hrs by UHPLC-ESI-MS/MS analysis


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50197083
PNG
(CHEMBL3890846)
Show SMILES ONC(=O)CCCCCc1ccc2OCOc2c1
Show InChI InChI=1S/C13H17NO4/c15-13(14-16)5-3-1-2-4-10-6-7-11-12(8-10)18-9-17-11/h6-8,16H,1-5,9H2,(H,14,15)
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n/an/a 560n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using MOCPAC as substrate after 4 hrs by UHPLC-ES...


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50197083
PNG
(CHEMBL3890846)
Show SMILES ONC(=O)CCCCCc1ccc2OCOc2c1
Show InChI InChI=1S/C13H17NO4/c15-13(14-16)5-3-1-2-4-10-6-7-11-12(8-10)18-9-17-11/h6-8,16H,1-5,9H2,(H,14,15)
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n/an/a 973n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human SHSY5Y cells using MOCPAC as substrate after 8 hrs by UHPLC-ESI-MS/MS analysis


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
More data for this
Ligand-Target Pair
Histone deacetylase 1


(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 1.11E+3n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human SHSY5Y cells using MOCPAC as substrate after 8 hrs by UHPLC-ESI-MS/MS analysis


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
More data for this
Ligand-Target Pair
Histone deacetylase 1


(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>2.00E+3n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using MOCPAC as substrate after 4 hrs by UHPLC-ES...


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
More data for this
Ligand-Target Pair
Histone deacetylase 1/2/3


(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>2.00E+3n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2/HDAC3 in human HeLa nuclear extracts using MAL as substrate after 4 hrs by UHPLC-ESI-MS/MS analysis


Bioorg Med Chem Lett 26: 4955-4959 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.011
BindingDB Entry DOI: 10.7270/Q2DZ0B78
More data for this
Ligand-Target Pair