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BDBM25162 1-[5-(2,3-dihydro-1H-indol-1-ylcarbonyl)thiophen-2-yl]-2,2,2-trifluoroethan-1-one::CHEMBL525529::thiophene derivative, 3h

SMILES: FC(F)(F)C(=O)c1ccc(s1)C(=O)N1CCc2ccccc12

InChI Key: InChIKey=FPQZFCVFBLEELM-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 25162   
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))
BDBM25162
PNG
(1-[5-(2,3-dihydro-1H-indol-1-ylcarbonyl)thiophen-2...)
Show SMILES FC(F)(F)C(=O)c1ccc(s1)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C15H10F3NO2S/c16-15(17,18)13(20)11-5-6-12(22-11)14(21)19-8-7-9-3-1-2-4-10(9)19/h1-6H,7-8H2
PDB
MMDB

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PC sid
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Article
PubMed
n/an/a 2.00E+3n/an/an/an/a8.037



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
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM25162
PNG
(1-[5-(2,3-dihydro-1H-indol-1-ylcarbonyl)thiophen-2...)
Show SMILES FC(F)(F)C(=O)c1ccc(s1)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C15H10F3NO2S/c16-15(17,18)13(20)11-5-6-12(22-11)14(21)19-8-7-9-3-1-2-4-10(9)19/h1-6H,7-8H2
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PubMed
n/an/a 1.70E+3n/an/an/an/an/a25



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
More data for this
Ligand-Target Pair
Histone Deacetylase 4 (HDAC4) Mutant (H976Y)


(Homo sapiens (Human))
BDBM25162
PNG
(1-[5-(2,3-dihydro-1H-indol-1-ylcarbonyl)thiophen-2...)
Show SMILES FC(F)(F)C(=O)c1ccc(s1)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C15H10F3NO2S/c16-15(17,18)13(20)11-5-6-12(22-11)14(21)19-8-7-9-3-1-2-4-10(9)19/h1-6H,7-8H2
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 300n/an/an/an/an/a25



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
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM25162
PNG
(1-[5-(2,3-dihydro-1H-indol-1-ylcarbonyl)thiophen-2...)
Show SMILES FC(F)(F)C(=O)c1ccc(s1)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C15H10F3NO2S/c16-15(17,18)13(20)11-5-6-12(22-11)14(21)19-8-7-9-3-1-2-4-10(9)19/h1-6H,7-8H2
PDB
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PubMed
n/an/a 130n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM25162
PNG
(1-[5-(2,3-dihydro-1H-indol-1-ylcarbonyl)thiophen-2...)
Show SMILES FC(F)(F)C(=O)c1ccc(s1)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C15H10F3NO2S/c16-15(17,18)13(20)11-5-6-12(22-11)14(21)19-8-7-9-3-1-2-4-10(9)19/h1-6H,7-8H2
PDB
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NCI pathway
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KEGG

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UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 200n/an/an/an/an/a25



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
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM25162
PNG
(1-[5-(2,3-dihydro-1H-indol-1-ylcarbonyl)thiophen-2...)
Show SMILES FC(F)(F)C(=O)c1ccc(s1)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C15H10F3NO2S/c16-15(17,18)13(20)11-5-6-12(22-11)14(21)19-8-7-9-3-1-2-4-10(9)19/h1-6H,7-8H2
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Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM25162
PNG
(1-[5-(2,3-dihydro-1H-indol-1-ylcarbonyl)thiophen-2...)
Show SMILES FC(F)(F)C(=O)c1ccc(s1)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C15H10F3NO2S/c16-15(17,18)13(20)11-5-6-12(22-11)14(21)19-8-7-9-3-1-2-4-10(9)19/h1-6H,7-8H2
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n/an/a 1.40E+3n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM25162
PNG
(1-[5-(2,3-dihydro-1H-indol-1-ylcarbonyl)thiophen-2...)
Show SMILES FC(F)(F)C(=O)c1ccc(s1)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C15H10F3NO2S/c16-15(17,18)13(20)11-5-6-12(22-11)14(21)19-8-7-9-3-1-2-4-10(9)19/h1-6H,7-8H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 130n/an/an/an/an/a25



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
More data for this
Ligand-Target Pair