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BDBM50278515 CHEMBL470225::diethyl(4-(2-amino-5-(thiophen-2-yl)phenylcarbamoyl)benzylamino)methylphosphonate

SMILES: CCOP(=O)(CNCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1)OCC

InChI Key: InChIKey=SDFJPCASBWGULI-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 50278515   
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 5


(Homo sapiens (Human))		BDBM50278515
PNG
(CHEMBL470225 | diethyl(4-(2-amino-5-(thiophen-2-yl...)
Show SMILES CCOP(=O)(CNCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1)OCC
Show InChI InChI=1S/C23H28N3O4PS/c1-3-29-31(28,30-4-2)16-25-15-17-7-9-18(10-8-17)23(27)26-21-14-19(11-12-20(21)24)22-6-5-13-32-22/h5-14,25H,3-4,15-16,24H2,1-2H3,(H,26,27)
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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 HDAC5

Bioorg Med Chem Lett 19: 2053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.009
BindingDB Entry DOI: 10.7270/Q2QV3MDQ
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))		BDBM50278515
PNG
(CHEMBL470225 | diethyl(4-(2-amino-5-(thiophen-2-yl...)
Show SMILES CCOP(=O)(CNCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1)OCC
Show InChI InChI=1S/C23H28N3O4PS/c1-3-29-31(28,30-4-2)16-25-15-17-7-9-18(10-8-17)23(27)26-21-14-19(11-12-20(21)24)22-6-5-13-32-22/h5-14,25H,3-4,15-16,24H2,1-2H3,(H,26,27)
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC2

Bioorg Med Chem Lett 19: 2053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.009
BindingDB Entry DOI: 10.7270/Q2QV3MDQ
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50278515
PNG
(CHEMBL470225 | diethyl(4-(2-amino-5-(thiophen-2-yl...)
Show SMILES CCOP(=O)(CNCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1)OCC
Show InChI InChI=1S/C23H28N3O4PS/c1-3-29-31(28,30-4-2)16-25-15-17-7-9-18(10-8-17)23(27)26-21-14-19(11-12-20(21)24)22-6-5-13-32-22/h5-14,25H,3-4,15-16,24H2,1-2H3,(H,26,27)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3

Bioorg Med Chem Lett 19: 2053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.009
BindingDB Entry DOI: 10.7270/Q2QV3MDQ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))		BDBM50278515
PNG
(CHEMBL470225 | diethyl(4-(2-amino-5-(thiophen-2-yl...)
Show SMILES CCOP(=O)(CNCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1)OCC
Show InChI InChI=1S/C23H28N3O4PS/c1-3-29-31(28,30-4-2)16-25-15-17-7-9-18(10-8-17)23(27)26-21-14-19(11-12-20(21)24)22-6-5-13-32-22/h5-14,25H,3-4,15-16,24H2,1-2H3,(H,26,27)
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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 HDAC4

Bioorg Med Chem Lett 19: 2053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.009
BindingDB Entry DOI: 10.7270/Q2QV3MDQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50278515
PNG
(CHEMBL470225 | diethyl(4-(2-amino-5-(thiophen-2-yl...)
Show SMILES CCOP(=O)(CNCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1)OCC
Show InChI InChI=1S/C23H28N3O4PS/c1-3-29-31(28,30-4-2)16-25-15-17-7-9-18(10-8-17)23(27)26-21-14-19(11-12-20(21)24)22-6-5-13-32-22/h5-14,25H,3-4,15-16,24H2,1-2H3,(H,26,27)
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n/an/a 7.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC1

Bioorg Med Chem Lett 19: 2053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.009
BindingDB Entry DOI: 10.7270/Q2QV3MDQ
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))		BDBM50278515
PNG
(CHEMBL470225 | diethyl(4-(2-amino-5-(thiophen-2-yl...)
Show SMILES CCOP(=O)(CNCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1)OCC
Show InChI InChI=1S/C23H28N3O4PS/c1-3-29-31(28,30-4-2)16-25-15-17-7-9-18(10-8-17)23(27)26-21-14-19(11-12-20(21)24)22-6-5-13-32-22/h5-14,25H,3-4,15-16,24H2,1-2H3,(H,26,27)
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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 HDAC7

Bioorg Med Chem Lett 19: 2053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.009
BindingDB Entry DOI: 10.7270/Q2QV3MDQ
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50278515
PNG
(CHEMBL470225 | diethyl(4-(2-amino-5-(thiophen-2-yl...)
Show SMILES CCOP(=O)(CNCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1)OCC
Show InChI InChI=1S/C23H28N3O4PS/c1-3-29-31(28,30-4-2)16-25-15-17-7-9-18(10-8-17)23(27)26-21-14-19(11-12-20(21)24)22-6-5-13-32-22/h5-14,25H,3-4,15-16,24H2,1-2H3,(H,26,27)
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n/an/a 3.70E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC8

Bioorg Med Chem Lett 19: 2053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.009
BindingDB Entry DOI: 10.7270/Q2QV3MDQ
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))		BDBM50278515
PNG
(CHEMBL470225 | diethyl(4-(2-amino-5-(thiophen-2-yl...)
Show SMILES CCOP(=O)(CNCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1)OCC
Show InChI InChI=1S/C23H28N3O4PS/c1-3-29-31(28,30-4-2)16-25-15-17-7-9-18(10-8-17)23(27)26-21-14-19(11-12-20(21)24)22-6-5-13-32-22/h5-14,25H,3-4,15-16,24H2,1-2H3,(H,26,27)
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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 HDAC11

Bioorg Med Chem Lett 19: 2053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.009
BindingDB Entry DOI: 10.7270/Q2QV3MDQ
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 6


(Homo sapiens (Human))		BDBM50278515
PNG
(CHEMBL470225 | diethyl(4-(2-amino-5-(thiophen-2-yl...)
Show SMILES CCOP(=O)(CNCc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1)OCC
Show InChI InChI=1S/C23H28N3O4PS/c1-3-29-31(28,30-4-2)16-25-15-17-7-9-18(10-8-17)23(27)26-21-14-19(11-12-20(21)24)22-6-5-13-32-22/h5-14,25H,3-4,15-16,24H2,1-2H3,(H,26,27)
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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 HDAC6

Bioorg Med Chem Lett 19: 2053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.009
BindingDB Entry DOI: 10.7270/Q2QV3MDQ
More data for this
Ligand-Target Pair