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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Histone deacetylase 2' and Ligand = 'BDBM50188961'   
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))
BDBM50188961
PNG
(CHEMBL3622533)
Show SMILES COc1ccc(cn1)-c1nc(N2CCOCC2)c2sc(CN(C)c3ncc(cn3)C(=O)NO)cc2n1
Show InChI InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)
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n/an/a 1.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length HDAC2 expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 1...


J Med Chem 62: 6992-7014 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00390
BindingDB Entry DOI: 10.7270/Q2RF5Z80
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50188961
PNG
(CHEMBL3622533)
Show SMILES COc1ccc(cn1)-c1nc(N2CCOCC2)c2sc(CN(C)c3ncc(cn3)C(=O)NO)cc2n1
Show InChI InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)
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n/an/a 5n/an/an/an/an/an/a



Hunan University of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) using Color de lys as substrate by HTS assay


Eur J Med Chem 136: 195-211 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.016
BindingDB Entry DOI: 10.7270/Q2D79DX7
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50188961
PNG
(CHEMBL3622533)
Show SMILES COc1ccc(cn1)-c1nc(N2CCOCC2)c2sc(CN(C)c3ncc(cn3)C(=O)NO)cc2n1
Show InChI InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)
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n/an/a 5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113332
BindingDB Entry DOI: 10.7270/Q2F76HH8
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50188961
PNG
(CHEMBL3622533)
Show SMILES COc1ccc(cn1)-c1nc(N2CCOCC2)c2sc(CN(C)c3ncc(cn3)C(=O)NO)cc2n1
Show InChI InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HDAC2 (unknown origin) by color de Lys colorimetric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00830
BindingDB Entry DOI: 10.7270/Q2F76H9K
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50188961
PNG
(CHEMBL3622533)
Show SMILES COc1ccc(cn1)-c1nc(N2CCOCC2)c2sc(CN(C)c3ncc(cn3)C(=O)NO)cc2n1
Show InChI InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)
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n/an/a 5n/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant HDAC2 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as re...


J Med Chem 59: 5488-504 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00579
BindingDB Entry DOI: 10.7270/Q2T155K0
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50188961
PNG
(CHEMBL3622533)
Show SMILES COc1ccc(cn1)-c1nc(N2CCOCC2)c2sc(CN(C)c3ncc(cn3)C(=O)NO)cc2n1
Show InChI InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)
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n/an/a 5n/an/an/an/an/an/a



Qingdao University

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin)


J Med Chem 62: 3171-3183 (2019)


Article DOI: 10.1021/acs.jmedchem.8b00189
BindingDB Entry DOI: 10.7270/Q27H1NWV
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50188961
PNG
(CHEMBL3622533)
Show SMILES COc1ccc(cn1)-c1nc(N2CCOCC2)c2sc(CN(C)c3ncc(cn3)C(=O)NO)cc2n1
Show InChI InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HDAC2 (unknown origin) using fluorogenic HDAC substrate 3 incubated for 30 mins by fluorescence based assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI: 10.7270/Q2765K0S
More data for this
Ligand-Target Pair