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Compile Data Set for Download or QSAR

Found 14 hits from Acharya Nagarjuna University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone deacetylase 8


(Homo sapiens (human))
BDBM50197156
PNG
(CHEMBL3930237)
Show SMILES C[C@@H](N)C(=O)NCc1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C12H14N4O2/c1-8(13)11(17)14-7-10-15-16-12(18-10)9-5-3-2-4-6-9/h2-6,8H,7,13H2,1H3,(H,14,17)/t8-/m1/s1
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n/an/a 98n/an/an/an/an/an/a



Acharya Nagarjuna University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged HDAC8 expressed in Escherichia coli DH5alpha (DE3) assessed as inhibition of deacetylation act...


Bioorg Med Chem 24: 5611-5617 (2016)


Article DOI: 10.1016/j.bmc.2016.09.022
BindingDB Entry DOI: 10.7270/Q2X06900
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50197164
PNG
(CHEMBL3921280)
Show SMILES C[C@@H](N)C(=O)NCc1nnc(o1)-c1ccc(F)cc1
Show InChI InChI=1S/C12H13FN4O2/c1-7(14)11(18)15-6-10-16-17-12(19-10)8-2-4-9(13)5-3-8/h2-5,7H,6,14H2,1H3,(H,15,18)/t7-/m1/s1
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n/an/a 116n/an/an/an/an/an/a



Acharya Nagarjuna University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged HDAC8 expressed in Escherichia coli DH5alpha (DE3) assessed as inhibition of deacetylation act...


Bioorg Med Chem 24: 5611-5617 (2016)


Article DOI: 10.1016/j.bmc.2016.09.022
BindingDB Entry DOI: 10.7270/Q2X06900
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50197155
PNG
(CHEMBL3970888)
Show SMILES C[C@@H](N)C(=O)NCc1nnc(o1)-c1ccc(C)cc1
Show InChI InChI=1S/C13H16N4O2/c1-8-3-5-10(6-4-8)13-17-16-11(19-13)7-15-12(18)9(2)14/h3-6,9H,7,14H2,1-2H3,(H,15,18)/t9-/m1/s1
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n/an/a 121n/an/an/an/an/an/a



Acharya Nagarjuna University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged HDAC8 expressed in Escherichia coli DH5alpha (DE3) assessed as inhibition of deacetylation act...


Bioorg Med Chem 24: 5611-5617 (2016)


Article DOI: 10.1016/j.bmc.2016.09.022
BindingDB Entry DOI: 10.7270/Q2X06900
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50197162
PNG
(CHEMBL3984879)
Show SMILES C[C@@H](N)C(=O)NCc1nnc(o1)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H13N5O4/c1-7(13)11(18)14-6-10-15-16-12(21-10)8-2-4-9(5-3-8)17(19)20/h2-5,7H,6,13H2,1H3,(H,14,18)/t7-/m1/s1
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n/an/a 127n/an/an/an/an/an/a



Acharya Nagarjuna University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged HDAC8 expressed in Escherichia coli DH5alpha (DE3) assessed as inhibition of deacetylation act...


Bioorg Med Chem 24: 5611-5617 (2016)


Article DOI: 10.1016/j.bmc.2016.09.022
BindingDB Entry DOI: 10.7270/Q2X06900
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50197163
PNG
(CHEMBL3956223)
Show SMILES NCC(=O)NCc1nnc(o1)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C11H11N5O4/c12-5-9(17)13-6-10-14-15-11(20-10)7-1-3-8(4-2-7)16(18)19/h1-4H,5-6,12H2,(H,13,17)
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n/an/a 134n/an/an/an/an/an/a



Acharya Nagarjuna University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged HDAC8 expressed in Escherichia coli DH5alpha (DE3) assessed as inhibition of deacetylation act...


Bioorg Med Chem 24: 5611-5617 (2016)


Article DOI: 10.1016/j.bmc.2016.09.022
BindingDB Entry DOI: 10.7270/Q2X06900
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50197156
PNG
(CHEMBL3930237)
Show SMILES C[C@@H](N)C(=O)NCc1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C12H14N4O2/c1-8(13)11(17)14-7-10-15-16-12(18-10)9-5-3-2-4-6-9/h2-6,8H,7,13H2,1H3,(H,14,17)/t8-/m1/s1
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n/an/a 135n/an/an/an/an/an/a



Acharya Nagarjuna University

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 in human MDA-MB-231 cells assessed as inhibition of deacetylation activity using Fluor-de-Lys as substrate measured after 15 mins...


Bioorg Med Chem 24: 5611-5617 (2016)


Article DOI: 10.1016/j.bmc.2016.09.022
BindingDB Entry DOI: 10.7270/Q2X06900
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50197160
PNG
(CHEMBL3949111)
Show SMILES NCC(=O)NCc1nnc(o1)-c1ccc(F)cc1
Show InChI InChI=1S/C11H11FN4O2/c12-8-3-1-7(2-4-8)11-16-15-10(18-11)6-14-9(17)5-13/h1-4H,5-6,13H2,(H,14,17)
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n/an/a 135n/an/an/an/an/an/a



Acharya Nagarjuna University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged HDAC8 expressed in Escherichia coli DH5alpha (DE3) assessed as inhibition of deacetylation act...


Bioorg Med Chem 24: 5611-5617 (2016)


Article DOI: 10.1016/j.bmc.2016.09.022
BindingDB Entry DOI: 10.7270/Q2X06900
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50197159
PNG
(CHEMBL3914471)
Show SMILES Cc1ccc(cc1)-c1nnc(CNC(=O)CN)o1
Show InChI InChI=1S/C12H14N4O2/c1-8-2-4-9(5-3-8)12-16-15-11(18-12)7-14-10(17)6-13/h2-5H,6-7,13H2,1H3,(H,14,17)
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n/an/a 139n/an/an/an/an/an/a



Acharya Nagarjuna University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged HDAC8 expressed in Escherichia coli DH5alpha (DE3) assessed as inhibition of deacetylation act...


Bioorg Med Chem 24: 5611-5617 (2016)


Article DOI: 10.1016/j.bmc.2016.09.022
BindingDB Entry DOI: 10.7270/Q2X06900
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50197158
PNG
(CHEMBL3947530)
Show SMILES COc1ccc(cc1)-c1nnc(CNC(=O)CN)o1
Show InChI InChI=1S/C12H14N4O3/c1-18-9-4-2-8(3-5-9)12-16-15-11(19-12)7-14-10(17)6-13/h2-5H,6-7,13H2,1H3,(H,14,17)
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n/an/a 142n/an/an/an/an/an/a



Acharya Nagarjuna University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged HDAC8 expressed in Escherichia coli DH5alpha (DE3) assessed as inhibition of deacetylation act...


Bioorg Med Chem 24: 5611-5617 (2016)


Article DOI: 10.1016/j.bmc.2016.09.022
BindingDB Entry DOI: 10.7270/Q2X06900
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50197157
PNG
(CHEMBL3976805)
Show SMILES COc1ccc(cc1)-c1nnc(CNC(=O)[C@@H](C)N)o1
Show InChI InChI=1S/C13H16N4O3/c1-8(14)12(18)15-7-11-16-17-13(20-11)9-3-5-10(19-2)6-4-9/h3-6,8H,7,14H2,1-2H3,(H,15,18)/t8-/m1/s1
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n/an/a 153n/an/an/an/an/an/a



Acharya Nagarjuna University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged HDAC8 expressed in Escherichia coli DH5alpha (DE3) assessed as inhibition of deacetylation act...


Bioorg Med Chem 24: 5611-5617 (2016)


Article DOI: 10.1016/j.bmc.2016.09.022
BindingDB Entry DOI: 10.7270/Q2X06900
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50197161
PNG
(CHEMBL3957732)
Show SMILES NCC(=O)NCc1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C11H12N4O2/c12-6-9(16)13-7-10-14-15-11(17-10)8-4-2-1-3-5-8/h1-5H,6-7,12H2,(H,13,16)
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n/an/a 155n/an/an/an/an/an/a



Acharya Nagarjuna University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged HDAC8 expressed in Escherichia coli DH5alpha (DE3) assessed as inhibition of deacetylation act...


Bioorg Med Chem 24: 5611-5617 (2016)


Article DOI: 10.1016/j.bmc.2016.09.022
BindingDB Entry DOI: 10.7270/Q2X06900
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50197156
PNG
(CHEMBL3930237)
Show SMILES C[C@@H](N)C(=O)NCc1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C12H14N4O2/c1-8(13)11(17)14-7-10-15-16-12(18-10)9-5-3-2-4-6-9/h2-6,8H,7,13H2,1H3,(H,14,17)/t8-/m1/s1
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n/an/a 260n/an/an/an/an/an/a



Acharya Nagarjuna University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human MDA-MB-231 cells assessed as inhibition of deacetylation activity using Fluor-de-Lys as substrate measured after 15 mins...


Bioorg Med Chem 24: 5611-5617 (2016)


Article DOI: 10.1016/j.bmc.2016.09.022
BindingDB Entry DOI: 10.7270/Q2X06900
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 1.48E+3n/an/an/an/an/an/a



Acharya Nagarjuna University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged HDAC8 expressed in Escherichia coli DH5alpha (DE3) assessed as inhibition of deacetylation act...


Bioorg Med Chem 24: 5611-5617 (2016)


Article DOI: 10.1016/j.bmc.2016.09.022
BindingDB Entry DOI: 10.7270/Q2X06900
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50197156
PNG
(CHEMBL3930237)
Show SMILES C[C@@H](N)C(=O)NCc1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C12H14N4O2/c1-8(13)11(17)14-7-10-15-16-12(18-10)9-5-3-2-4-6-9/h2-6,8H,7,13H2,1H3,(H,14,17)/t8-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Acharya Nagarjuna University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 in human MDA-MB-231 cells assessed as inhibition of deacetylation activity using Fluor-de-Lys as substrate measured after 15 mins...


Bioorg Med Chem 24: 5611-5617 (2016)


Article DOI: 10.1016/j.bmc.2016.09.022
BindingDB Entry DOI: 10.7270/Q2X06900
More data for this
Ligand-Target Pair