BindingDB PrimarySearch

BDBM25159 CHEMBL462208::N-[(1S)-1-phenylethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide::thiophene derivative, 3e

SMILES: C[C@H](NC(=O)c1ccc(s1)C(=O)C(F)(F)F)c1ccccc1

InChI Key: InChIKey=DPKHRWMGXRDLLO-VIFPVBQESA-N

Data: 12 IC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 25159
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Histone deacetylase 1 (Homo sapiens (Human))	BDBM25159 (CHEMBL462208 \| N-[(1S)-1-phenylethyl]-5-(2,2,2-tri...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30E+3	n/a	n/a	n/a	n/a	8.0	37
IRBM/Merck					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				Bioorg Med Chem Lett 18: 3456-61 (2008) Article DOI: 10.1016/j.bmcl.2008.02.026 BindingDB Entry DOI: 10.7270/Q2MS3R28
IRBM/Merck					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM25159 (CHEMBL462208 \| N-[(1S)-1-phenylethyl]-5-(2,2,2-tri...) Show SMILES Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.40E+3	n/a	n/a	n/a	n/a	n/a	25
IRBM/Merck					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				Bioorg Med Chem Lett 18: 3456-61 (2008) Article DOI: 10.1016/j.bmcl.2008.02.026 BindingDB Entry DOI: 10.7270/Q2MS3R28
IRBM/Merck					More data for this Ligand-Target Pair
Histone Deacetylase 4 (HDAC4) Mutant (H976Y) (Homo sapiens (Human))	BDBM25159 (CHEMBL462208 \| N-[(1S)-1-phenylethyl]-5-(2,2,2-tri...) Show SMILES Show InChI	PDB MMDB KEGG B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	25
IRBM/Merck					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				Bioorg Med Chem Lett 18: 3456-61 (2008) Article DOI: 10.1016/j.bmcl.2008.02.026 BindingDB Entry DOI: 10.7270/Q2MS3R28
IRBM/Merck					More data for this Ligand-Target Pair
Histone deacetylase 4 (Homo sapiens (Human))	BDBM25159 (CHEMBL462208 \| N-[(1S)-1-phenylethyl]-5-(2,2,2-tri...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	25
IRBM/Merck					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				Bioorg Med Chem Lett 18: 3456-61 (2008) Article DOI: 10.1016/j.bmcl.2008.02.026 BindingDB Entry DOI: 10.7270/Q2MS3R28
IRBM/Merck					More data for this Ligand-Target Pair
Cereblon/Histone deacetylase 6 (Homo sapiens (Human))	BDBM25159 (CHEMBL462208 \| N-[(1S)-1-phenylethyl]-5-(2,2,2-tri...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	25
IRBM/Merck					Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...				Bioorg Med Chem Lett 18: 3456-61 (2008) Article DOI: 10.1016/j.bmcl.2008.02.026 BindingDB Entry DOI: 10.7270/Q2MS3R28
IRBM/Merck					More data for this Ligand-Target Pair
Cereblon/Histone deacetylase 6 (Homo sapiens (Human))	BDBM25159 (CHEMBL462208 \| N-[(1S)-1-phenylethyl]-5-(2,2,2-tri...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of HDAC6 purified from HEK293 cells by western blot				Bioorg Med Chem Lett 18: 6078-82 (2008) Article DOI: 10.1016/j.bmcl.2008.10.041 BindingDB Entry DOI: 10.7270/Q2V987XH
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					More data for this Ligand-Target Pair
Cereblon/Histone deacetylase 6 (Homo sapiens (Human))	BDBM25159 (CHEMBL462208 \| N-[(1S)-1-phenylethyl]-5-(2,2,2-tri...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of HDAC6 (unknown origin)				Bioorg Med Chem Lett 18: 6083-7 (2008) Article DOI: 10.1016/j.bmcl.2008.09.076 BindingDB Entry DOI: 10.7270/Q2TD9X6G
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM25159 (CHEMBL462208 \| N-[(1S)-1-phenylethyl]-5-(2,2,2-tri...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of HDAC1 (unknown origin)				Bioorg Med Chem Lett 18: 6083-7 (2008) Article DOI: 10.1016/j.bmcl.2008.09.076 BindingDB Entry DOI: 10.7270/Q2TD9X6G
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM25159 (CHEMBL462208 \| N-[(1S)-1-phenylethyl]-5-(2,2,2-tri...) Show SMILES Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of HDAC3 (unknown origin)				Bioorg Med Chem Lett 18: 6083-7 (2008) Article DOI: 10.1016/j.bmcl.2008.09.076 BindingDB Entry DOI: 10.7270/Q2TD9X6G
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM25159 (CHEMBL462208 \| N-[(1S)-1-phenylethyl]-5-(2,2,2-tri...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of HDAC1 purified from HEK293 cells by western blot				Bioorg Med Chem Lett 18: 6078-82 (2008) Article DOI: 10.1016/j.bmcl.2008.10.041 BindingDB Entry DOI: 10.7270/Q2V987XH
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM25159 (CHEMBL462208 \| N-[(1S)-1-phenylethyl]-5-(2,2,2-tri...) Show SMILES Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of HDAC3 purified from HEK293 cells by western blot				Bioorg Med Chem Lett 18: 6078-82 (2008) Article DOI: 10.1016/j.bmcl.2008.10.041 BindingDB Entry DOI: 10.7270/Q2V987XH
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					More data for this Ligand-Target Pair
Histone deacetylase 4 (Homo sapiens (Human))	BDBM25159 (CHEMBL462208 \| N-[(1S)-1-phenylethyl]-5-(2,2,2-tri...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of His-tagged HDAC4 catalytic domain (unknown origin) expressed in Escherichia coli				Bioorg Med Chem Lett 18: 6083-7 (2008) Article DOI: 10.1016/j.bmcl.2008.09.076 BindingDB Entry DOI: 10.7270/Q2TD9X6G
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					More data for this Ligand-Target Pair