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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50033283   
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 2


(Homo sapiens (Human))
BDBM50342750
PNG
(CHEMBL1771484 | N,8-dihydroxy-8-(2-(4-(prop-2-ynyl...)
Show SMILES ONC(=O)CCCCCCC(=O)NN=Cc1ccc(OCC#C)cc1 |w:14.14|
Show InChI InChI=1S/C18H23N3O4/c1-2-13-25-16-11-9-15(10-12-16)14-19-20-17(22)7-5-3-4-6-8-18(23)21-24/h1,9-12,14,24H,3-8,13H2,(H,20,22)(H,21,23)
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n/an/a 2.10n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50342750
PNG
(CHEMBL1771484 | N,8-dihydroxy-8-(2-(4-(prop-2-ynyl...)
Show SMILES ONC(=O)CCCCCCC(=O)NN=Cc1ccc(OCC#C)cc1 |w:14.14|
Show InChI InChI=1S/C18H23N3O4/c1-2-13-25-16-11-9-15(10-12-16)14-19-20-17(22)7-5-3-4-6-8-18(23)21-24/h1,9-12,14,24H,3-8,13H2,(H,20,22)(H,21,23)
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n/an/a 3.10n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC3/NCoR2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence...


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50342752
PNG
(3-(2-(3-(((R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclo...)
Show SMILES ONC(=O)c1cccc(c1)C(=O)N\N=C\c1cccc(CN2C[C@H](OC(=O)CC\C=C\CCC2=O)c2ccccc2)c1 |r,t:30|
Show InChI InChI=1S/C32H32N4O6/c37-29-16-6-1-2-7-17-30(38)42-28(25-12-4-3-5-13-25)22-36(29)21-24-11-8-10-23(18-24)20-33-34-31(39)26-14-9-15-27(19-26)32(40)35-41/h1-5,8-15,18-20,28,41H,6-7,16-17,21-22H2,(H,34,39)(H,35,40)/b2-1+,33-20+/t28-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC8 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50342751
PNG
(CHEMBL1771485 | N-hydroxy-3-(2-(4-(prop-2-ynyloxy)...)
Show SMILES ONC(=O)c1cccc(c1)C(=O)N\N=C\c1ccc(OCC#C)cc1
Show InChI InChI=1S/C18H15N3O4/c1-2-10-25-16-8-6-13(7-9-16)12-19-20-17(22)14-4-3-5-15(11-14)18(23)21-24/h1,3-9,11-12,24H,10H2,(H,20,22)(H,21,23)/b19-12+
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n/an/a 29n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC8 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(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 34n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC3/NCoR2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence...


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50342749
PNG
(3-(2-benzylidenehydrazinecarbonyl)-N-hydroxybenzam...)
Show SMILES ONC(=O)c1cccc(c1)C(=O)N\N=C\c1ccccc1
Show InChI InChI=1S/C15H13N3O3/c19-14(17-16-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(20)18-21/h1-10,21H,(H,17,19)(H,18,20)/b16-10+
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n/an/a 52n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC8 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 2


(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 66n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50342753
PNG
(3-(2-(3-(((S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclo...)
Show SMILES ONC(=O)c1cccc(c1)C(=O)NN=Cc1cccc(CN2C[C@@H](OC(=O)CC\C=C\CCC2=O)c2ccccc2)c1 |r,w:14.15,t:30|
Show InChI InChI=1S/C32H32N4O6/c37-29-16-6-1-2-7-17-30(38)42-28(25-12-4-3-5-13-25)22-36(29)21-24-11-8-10-23(18-24)20-33-34-31(39)26-14-9-15-27(19-26)32(40)35-41/h1-5,8-15,18-20,28,41H,6-7,16-17,21-22H2,(H,34,39)(H,35,40)/b2-1+,33-20?/t28-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC8 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50342750
PNG
(CHEMBL1771484 | N,8-dihydroxy-8-(2-(4-(prop-2-ynyl...)
Show SMILES ONC(=O)CCCCCCC(=O)NN=Cc1ccc(OCC#C)cc1 |w:14.14|
Show InChI InChI=1S/C18H23N3O4/c1-2-13-25-16-11-9-15(10-12-16)14-19-20-17(22)7-5-3-4-6-8-18(23)21-24/h1,9-12,14,24H,3-8,13H2,(H,20,22)(H,21,23)
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n/an/a 290n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC8 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 8


(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 1.10E+3n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC8 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50342752
PNG
(3-(2-(3-(((R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclo...)
Show SMILES ONC(=O)c1cccc(c1)C(=O)N\N=C\c1cccc(CN2C[C@H](OC(=O)CC\C=C\CCC2=O)c2ccccc2)c1 |r,t:30|
Show InChI InChI=1S/C32H32N4O6/c37-29-16-6-1-2-7-17-30(38)42-28(25-12-4-3-5-13-25)22-36(29)21-24-11-8-10-23(18-24)20-33-34-31(39)26-14-9-15-27(19-26)32(40)35-41/h1-5,8-15,18-20,28,41H,6-7,16-17,21-22H2,(H,34,39)(H,35,40)/b2-1+,33-20+/t28-/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50342753
PNG
(3-(2-(3-(((S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclo...)
Show SMILES ONC(=O)c1cccc(c1)C(=O)NN=Cc1cccc(CN2C[C@@H](OC(=O)CC\C=C\CCC2=O)c2ccccc2)c1 |r,w:14.15,t:30|
Show InChI InChI=1S/C32H32N4O6/c37-29-16-6-1-2-7-17-30(38)42-28(25-12-4-3-5-13-25)22-36(29)21-24-11-8-10-23(18-24)20-33-34-31(39)26-14-9-15-27(19-26)32(40)35-41/h1-5,8-15,18-20,28,41H,6-7,16-17,21-22H2,(H,34,39)(H,35,40)/b2-1+,33-20?/t28-/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50342751
PNG
(CHEMBL1771485 | N-hydroxy-3-(2-(4-(prop-2-ynyloxy)...)
Show SMILES ONC(=O)c1cccc(c1)C(=O)N\N=C\c1ccc(OCC#C)cc1
Show InChI InChI=1S/C18H15N3O4/c1-2-10-25-16-8-6-13(7-9-16)12-19-20-17(22)14-4-3-5-15(11-14)18(23)21-24/h1,3-9,11-12,24H,10H2,(H,20,22)(H,21,23)/b19-12+
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n/an/a 6.20E+3n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC3/NCoR2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence...


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50342751
PNG
(CHEMBL1771485 | N-hydroxy-3-(2-(4-(prop-2-ynyloxy)...)
Show SMILES ONC(=O)c1cccc(c1)C(=O)N\N=C\c1ccc(OCC#C)cc1
Show InChI InChI=1S/C18H15N3O4/c1-2-10-25-16-8-6-13(7-9-16)12-19-20-17(22)14-4-3-5-15(11-14)18(23)21-24/h1,3-9,11-12,24H,10H2,(H,20,22)(H,21,23)/b19-12+
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n/an/a 6.30E+3n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50342752
PNG
(3-(2-(3-(((R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclo...)
Show SMILES ONC(=O)c1cccc(c1)C(=O)N\N=C\c1cccc(CN2C[C@H](OC(=O)CC\C=C\CCC2=O)c2ccccc2)c1 |r,t:30|
Show InChI InChI=1S/C32H32N4O6/c37-29-16-6-1-2-7-17-30(38)42-28(25-12-4-3-5-13-25)22-36(29)21-24-11-8-10-23(18-24)20-33-34-31(39)26-14-9-15-27(19-26)32(40)35-41/h1-5,8-15,18-20,28,41H,6-7,16-17,21-22H2,(H,34,39)(H,35,40)/b2-1+,33-20+/t28-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC3/NCoR2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence...


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50342753
PNG
(3-(2-(3-(((S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclo...)
Show SMILES ONC(=O)c1cccc(c1)C(=O)NN=Cc1cccc(CN2C[C@@H](OC(=O)CC\C=C\CCC2=O)c2ccccc2)c1 |r,w:14.15,t:30|
Show InChI InChI=1S/C32H32N4O6/c37-29-16-6-1-2-7-17-30(38)42-28(25-12-4-3-5-13-25)22-36(29)21-24-11-8-10-23(18-24)20-33-34-31(39)26-14-9-15-27(19-26)32(40)35-41/h1-5,8-15,18-20,28,41H,6-7,16-17,21-22H2,(H,34,39)(H,35,40)/b2-1+,33-20?/t28-/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC3/NCoR2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence...


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50342749
PNG
(3-(2-benzylidenehydrazinecarbonyl)-N-hydroxybenzam...)
Show SMILES ONC(=O)c1cccc(c1)C(=O)N\N=C\c1ccccc1
Show InChI InChI=1S/C15H13N3O3/c19-14(17-16-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(20)18-21/h1-10,21H,(H,17,19)(H,18,20)/b16-10+
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PubMed
n/an/a 1.80E+4n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC3/NCoR2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence...


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50342749
PNG
(3-(2-benzylidenehydrazinecarbonyl)-N-hydroxybenzam...)
Show SMILES ONC(=O)c1cccc(c1)C(=O)N\N=C\c1ccccc1
Show InChI InChI=1S/C15H13N3O3/c19-14(17-16-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(20)18-21/h1-10,21H,(H,17,19)(H,18,20)/b16-10+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Howard Hughes Medical Institute

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC2 assessed as 7-amino-4-methylcoumarin release from fluorophore conjugated substrate after 5 mins by fluorescence assay


Bioorg Med Chem Lett 21: 2601-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.134
BindingDB Entry DOI: 10.7270/Q2ZC835M
More data for this
Ligand-Target Pair