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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Histone deacetylase 1' and Ligand = 'BDBM50369345'   
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


(Homo sapiens (Human))
BDBM50369345
PNG
(CHEMBL4165724 | US11207431, Example 1 | US11890356...)
Show SMILES CN(Cc1ccc(cc1F)C(=O)NO)CC12CC3CC(CC(C3)C1)C2 |THB:20:19:16:22.21.23,20:21:18.19.24:16,23:21:18:24.15.16,23:15:18:22.20.21|
Show InChI InChI=1S/C20H27FN2O2/c1-23(11-17-3-2-16(7-18(17)21)19(24)22-25)12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,25H,4-6,8-12H2,1H3,(H,22,24)
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US Patent
n/an/a>1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
IC50 measurements were conducted by BPS Biosciences (Table 1) or by Nanosyn (Table 1A) with an established fluorescence assay.


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SXJ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50369345
PNG
(CHEMBL4165724 | US11207431, Example 1 | US11890356...)
Show SMILES CN(Cc1ccc(cc1F)C(=O)NO)CC12CC3CC(CC(C3)C1)C2 |THB:20:19:16:22.21.23,20:21:18.19.24:16,23:21:18:24.15.16,23:15:18:22.20.21|
Show InChI InChI=1S/C20H27FN2O2/c1-23(11-17-3-2-16(7-18(17)21)19(24)22-25)12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,25H,4-6,8-12H2,1H3,(H,22,24)
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Article
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate by fluorescence assay


J Med Chem 62: 8557-8577 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00946
BindingDB Entry DOI: 10.7270/Q2542RXH
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50369345
PNG
(CHEMBL4165724 | US11207431, Example 1 | US11890356...)
Show SMILES CN(Cc1ccc(cc1F)C(=O)NO)CC12CC3CC(CC(C3)C1)C2 |THB:20:19:16:22.21.23,20:21:18.19.24:16,23:21:18:24.15.16,23:15:18:22.20.21|
Show InChI InChI=1S/C20H27FN2O2/c1-23(11-17-3-2-16(7-18(17)21)19(24)22-25)12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,25H,4-6,8-12H2,1H3,(H,22,24)
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US Patent
n/an/a>1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
IC50 measurements were conducted by BPS Biosciences (Table 1) or by Nanosyn (Table 1A) with an established fluorescence assay.


Citation and Details

BindingDB Entry DOI: 10.7270/Q2639SXJ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50369345
PNG
(CHEMBL4165724 | US11207431, Example 1 | US11890356...)
Show SMILES CN(Cc1ccc(cc1F)C(=O)NO)CC12CC3CC(CC(C3)C1)C2 |THB:20:19:16:22.21.23,20:21:18.19.24:16,23:21:18:24.15.16,23:15:18:22.20.21|
Show InChI InChI=1S/C20H27FN2O2/c1-23(11-17-3-2-16(7-18(17)21)19(24)22-25)12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,25H,4-6,8-12H2,1H3,(H,22,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114090
BindingDB Entry DOI: 10.7270/Q2FF3XCC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50369345
PNG
(CHEMBL4165724 | US11207431, Example 1 | US11890356...)
Show SMILES CN(Cc1ccc(cc1F)C(=O)NO)CC12CC3CC(CC(C3)C1)C2 |THB:20:19:16:22.21.23,20:21:18.19.24:16,23:21:18:24.15.16,23:15:18:22.20.21|
Show InChI InChI=1S/C20H27FN2O2/c1-23(11-17-3-2-16(7-18(17)21)19(24)22-25)12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,25H,4-6,8-12H2,1H3,(H,22,24)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 incubated for 90 mins using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC) by fluorescence based assay


J Med Chem 61: 8054-8060 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01013
BindingDB Entry DOI: 10.7270/Q2KP84QW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50369345
PNG
(CHEMBL4165724 | US11207431, Example 1 | US11890356...)
Show SMILES CN(Cc1ccc(cc1F)C(=O)NO)CC12CC3CC(CC(C3)C1)C2 |THB:20:19:16:22.21.23,20:21:18.19.24:16,23:21:18:24.15.16,23:15:18:22.20.21|
Show InChI InChI=1S/C20H27FN2O2/c1-23(11-17-3-2-16(7-18(17)21)19(24)22-25)12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,25H,4-6,8-12H2,1H3,(H,22,24)
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n/an/a>1.00E+6n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against recombinant Trypanosoma cruzi (Trypanosoma cruzi) Trypanothione reductase


Citation and Details
More data for this
Ligand-Target Pair