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PubMed code 26100440

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
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 3


(Homo sapiens (Human))
BDBM50096213
PNG
(CHEMBL3593627)
Show SMILES ONC(=O)c1ccc(NC(=O)CCN2C(=O)C3(OCCCO3)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C32H45N5O7/c1-4-20(2)29-27(38)19-36-16-10-9-14-26(36)32(43)33-23(12-6-8-15-28(39)40)30(41)34-24(31(42)35-29)17-21-18-37(44-3)25-13-7-5-11-22(21)25/h5,7,11,13,18,20,23-24,26,29H,4,6,8-10,12,14-17,19H2,1-3H3,(H,33,43)(H,34,41)(H,35,42)(H,39,40)/t20?,23-,24-,26+,29-/m0/s1
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Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 min...


Bioorg Med Chem 23: 4728-36 (2015)


Article DOI: 10.1016/j.bmc.2015.05.048
BindingDB Entry DOI: 10.7270/Q2HQ41PD
More data for this
Ligand-Target Pair
Histone deacetylase 3


(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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PubMed
n/an/a 53n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 min...


Bioorg Med Chem 23: 4728-36 (2015)


Article DOI: 10.1016/j.bmc.2015.05.048
BindingDB Entry DOI: 10.7270/Q2HQ41PD
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50096213
PNG
(CHEMBL3593627)
Show SMILES ONC(=O)c1ccc(NC(=O)CCN2C(=O)C3(OCCCO3)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C32H45N5O7/c1-4-20(2)29-27(38)19-36-16-10-9-14-26(36)32(43)33-23(12-6-8-15-28(39)40)30(41)34-24(31(42)35-29)17-21-18-37(44-3)25-13-7-5-11-22(21)25/h5,7,11,13,18,20,23-24,26,29H,4,6,8-10,12,14-17,19H2,1-3H3,(H,33,43)(H,34,41)(H,35,42)(H,39,40)/t20?,23-,24-,26+,29-/m0/s1
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n/an/a 126n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 min...


Bioorg Med Chem 23: 4728-36 (2015)


Article DOI: 10.1016/j.bmc.2015.05.048
BindingDB Entry DOI: 10.7270/Q2HQ41PD
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50096213
PNG
(CHEMBL3593627)
Show SMILES ONC(=O)c1ccc(NC(=O)CCN2C(=O)C3(OCCCO3)c3cc(Br)ccc23)cc1
Show InChI InChI=1S/C32H45N5O7/c1-4-20(2)29-27(38)19-36-16-10-9-14-26(36)32(43)33-23(12-6-8-15-28(39)40)30(41)34-24(31(42)35-29)17-21-18-37(44-3)25-13-7-5-11-22(21)25/h5,7,11,13,18,20,23-24,26,29H,4,6,8-10,12,14-17,19H2,1-3H3,(H,33,43)(H,34,41)(H,35,42)(H,39,40)/t20?,23-,24-,26+,29-/m0/s1
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PubMed
n/an/a 201n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 min...


Bioorg Med Chem 23: 4728-36 (2015)


Article DOI: 10.1016/j.bmc.2015.05.048
BindingDB Entry DOI: 10.7270/Q2HQ41PD
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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Article
PubMed
n/an/a 202n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 min...


Bioorg Med Chem 23: 4728-36 (2015)


Article DOI: 10.1016/j.bmc.2015.05.048
BindingDB Entry DOI: 10.7270/Q2HQ41PD
More data for this
Ligand-Target Pair
Histone deacetylase 1


(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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CHEMBL
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DrugBank
PDB
Article
PubMed
n/an/a 203n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 min...


Bioorg Med Chem 23: 4728-36 (2015)


Article DOI: 10.1016/j.bmc.2015.05.048
BindingDB Entry DOI: 10.7270/Q2HQ41PD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%