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BDBM50016941 CHEMBL3286732

SMILES: Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1

InChI Key: InChIKey=MUTPWJCHZIMJSP-UHFFFAOYSA-N

Data: 1 KI  15 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50016941   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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>3.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC1 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincub...


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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n/an/a 45n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC2 expressed in baculovirus infected Sf9 cells using acetyl-lysine containing peptide as s...


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC3 expressed in HEK293F cells coexpressing SMRT using acetyl-lysine containing peptide as ...


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human recombinant HDAC4 catalytic domain expressed in Escherichia coli using acetyl-lysine containing peptide as substrate p...


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human recombinant HDAC5 catalytic domain expressed in Escherichia coli using acetyl-lysine containing peptide as substrate p...


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC6 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincub...


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human recombinant HDAC7 catalytic domain expressed in Escherichia coli using acetyl-lysine containing peptide as substrate p...


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged full-length human recombinant HDAC8 expressed in Escherichia coli using acetyl-lysine containing peptide as substrate preinc...


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged full-length human recombinant HDAC11 expressed in HEK293F cells using acetyl-lysine containing peptide as substrate preincu...


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK cells by voltage clamp assay


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50016941
PNG
(CHEMBL3286732)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC(=O)O2)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O3S/c24-17-5-3-15(19-2-1-11-32-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(30)31-23/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


ACS Med Chem Lett 5: 340-5 (2014)


Article DOI: 10.1021/ml4004233
BindingDB Entry DOI: 10.7270/Q2HH6MM7
More data for this
Ligand-Target Pair