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BDBM50113971 CHEMBL3605506

SMILES: Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H]([C@@H](O2)c2ccccc2)c2ccccc2)cc1

InChI Key: InChIKey=FYAWEPJUGYZQDE-SXOMAYOGSA-N

Data: 10 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 10 hits for monomerid = 50113971   
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 1


(Homo sapiens (Human))		BDBM50113971
PNG
(CHEMBL3605506)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H]([C@@H](O2)c2ccccc2)c2ccccc2)cc1 |r,t:17|
Show InChI InChI=1S/C29H26N4O2/c30-24-13-7-8-14-25(24)32-28(34)23-17-15-20(16-18-23)19-31-29-33-26(21-9-3-1-4-10-21)27(35-29)22-11-5-2-6-12-22/h1-18,26-27H,19,30H2,(H,31,33)(H,32,34)/t26-,27+/m1/s1
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n/an/a 80n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 hr before substrate addition by homogeneous fluorogenic HDAC assay

J Med Chem 58: 6803-18 (2015)


BindingDB Entry DOI: 10.7270/Q26T0PFV
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))		BDBM50113971
PNG
(CHEMBL3605506)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H]([C@@H](O2)c2ccccc2)c2ccccc2)cc1 |r,t:17|
Show InChI InChI=1S/C29H26N4O2/c30-24-13-7-8-14-25(24)32-28(34)23-17-15-20(16-18-23)19-31-29-33-26(21-9-3-1-4-10-21)27(35-29)22-11-5-2-6-12-22/h1-18,26-27H,19,30H2,(H,31,33)(H,32,34)/t26-,27+/m1/s1
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n/an/a 110n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluo...

J Med Chem 58: 6803-18 (2015)


BindingDB Entry DOI: 10.7270/Q26T0PFV
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))		BDBM50113971
PNG
(CHEMBL3605506)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H]([C@@H](O2)c2ccccc2)c2ccccc2)cc1 |r,t:17|
Show InChI InChI=1S/C29H26N4O2/c30-24-13-7-8-14-25(24)32-28(34)23-17-15-20(16-18-23)19-31-29-33-26(21-9-3-1-4-10-21)27(35-29)22-11-5-2-6-12-22/h1-18,26-27H,19,30H2,(H,31,33)(H,32,34)/t26-,27+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay

J Med Chem 58: 6803-18 (2015)


BindingDB Entry DOI: 10.7270/Q26T0PFV
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50113971
PNG
(CHEMBL3605506)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H]([C@@H](O2)c2ccccc2)c2ccccc2)cc1 |r,t:17|
Show InChI InChI=1S/C29H26N4O2/c30-24-13-7-8-14-25(24)32-28(34)23-17-15-20(16-18-23)19-31-29-33-26(21-9-3-1-4-10-21)27(35-29)22-11-5-2-6-12-22/h1-18,26-27H,19,30H2,(H,31,33)(H,32,34)/t26-,27+/m1/s1
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n/an/a 2.52E+4n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of His-flagged recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 pre-incubated for 15 mins before substrate addition b...

J Med Chem 58: 6803-18 (2015)


BindingDB Entry DOI: 10.7270/Q26T0PFV
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))		BDBM50113971
PNG
(CHEMBL3605506)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H]([C@@H](O2)c2ccccc2)c2ccccc2)cc1 |r,t:17|
Show InChI InChI=1S/C29H26N4O2/c30-24-13-7-8-14-25(24)32-28(34)23-17-15-20(16-18-23)19-31-29-33-26(21-9-3-1-4-10-21)27(35-29)22-11-5-2-6-12-22/h1-18,26-27H,19,30H2,(H,31,33)(H,32,34)/t26-,27+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of HDAC11 (unknown origin)

J Med Chem 58: 6803-18 (2015)


BindingDB Entry DOI: 10.7270/Q26T0PFV
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))		BDBM50113971
PNG
(CHEMBL3605506)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H]([C@@H](O2)c2ccccc2)c2ccccc2)cc1 |r,t:17|
Show InChI InChI=1S/C29H26N4O2/c30-24-13-7-8-14-25(24)32-28(34)23-17-15-20(16-18-23)19-31-29-33-26(21-9-3-1-4-10-21)27(35-29)22-11-5-2-6-12-22/h1-18,26-27H,19,30H2,(H,31,33)(H,32,34)/t26-,27+/m1/s1
KEGG

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UniChem

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n/an/a>1.00E+5n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 (unknown origin)

J Med Chem 58: 6803-18 (2015)


BindingDB Entry DOI: 10.7270/Q26T0PFV
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))		BDBM50113971
PNG
(CHEMBL3605506)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H]([C@@H](O2)c2ccccc2)c2ccccc2)cc1 |r,t:17|
Show InChI InChI=1S/C29H26N4O2/c30-24-13-7-8-14-25(24)32-28(34)23-17-15-20(16-18-23)19-31-29-33-26(21-9-3-1-4-10-21)27(35-29)22-11-5-2-6-12-22/h1-18,26-27H,19,30H2,(H,31,33)(H,32,34)/t26-,27+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of HDAC7 (unknown origin)

J Med Chem 58: 6803-18 (2015)


BindingDB Entry DOI: 10.7270/Q26T0PFV
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))		BDBM50113971
PNG
(CHEMBL3605506)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H]([C@@H](O2)c2ccccc2)c2ccccc2)cc1 |r,t:17|
Show InChI InChI=1S/C29H26N4O2/c30-24-13-7-8-14-25(24)32-28(34)23-17-15-20(16-18-23)19-31-29-33-26(21-9-3-1-4-10-21)27(35-29)22-11-5-2-6-12-22/h1-18,26-27H,19,30H2,(H,31,33)(H,32,34)/t26-,27+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of HDAC9 (unknown origin)

J Med Chem 58: 6803-18 (2015)


BindingDB Entry DOI: 10.7270/Q26T0PFV
More data for this
Ligand-Target Pair
Histone deacetylase 10


(Homo sapiens (Human))		BDBM50113971
PNG
(CHEMBL3605506)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H]([C@@H](O2)c2ccccc2)c2ccccc2)cc1 |r,t:17|
Show InChI InChI=1S/C29H26N4O2/c30-24-13-7-8-14-25(24)32-28(34)23-17-15-20(16-18-23)19-31-29-33-26(21-9-3-1-4-10-21)27(35-29)22-11-5-2-6-12-22/h1-18,26-27H,19,30H2,(H,31,33)(H,32,34)/t26-,27+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 (unknown origin)

J Med Chem 58: 6803-18 (2015)


BindingDB Entry DOI: 10.7270/Q26T0PFV
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))		BDBM50113971
PNG
(CHEMBL3605506)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H]([C@@H](O2)c2ccccc2)c2ccccc2)cc1 |r,t:17|
Show InChI InChI=1S/C29H26N4O2/c30-24-13-7-8-14-25(24)32-28(34)23-17-15-20(16-18-23)19-31-29-33-26(21-9-3-1-4-10-21)27(35-29)22-11-5-2-6-12-22/h1-18,26-27H,19,30H2,(H,31,33)(H,32,34)/t26-,27+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 (unknown origin)

J Med Chem 58: 6803-18 (2015)


BindingDB Entry DOI: 10.7270/Q26T0PFV
More data for this
Ligand-Target Pair