BindingDB logo
myBDB logout

BDBM50275641 CHEMBL485968::N-(1-(pyridin-4-yl)ethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide

SMILES: CC(NC(=O)c1ccc(s1)C(=O)C(F)(F)F)c1ccncc1

InChI Key: InChIKey=WXCYFVSQEDOICZ-UHFFFAOYNA-N

Data: 6 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 6 hits for monomerid = 50275641   
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))
BDBM50275641
PNG
(CHEMBL485968 | N-(1-(pyridin-4-yl)ethyl)-5-(2,2,2-...)
Show SMILES CC(NC(=O)c1ccc(s1)C(=O)C(F)(F)F)c1ccncc1
Show InChI InChI=1/C14H11F3N2O2S/c1-8(9-4-6-18-7-5-9)19-13(21)11-3-2-10(22-11)12(20)14(15,16)17/h2-8H,1H3,(H,19,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.60E+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))
BDBM50275641
PNG
(CHEMBL485968 | N-(1-(pyridin-4-yl)ethyl)-5-(2,2,2-...)
Show SMILES CC(NC(=O)c1ccc(s1)C(=O)C(F)(F)F)c1ccncc1
Show InChI InChI=1/C14H11F3N2O2S/c1-8(9-4-6-18-7-5-9)19-13(21)11-3-2-10(22-11)12(20)14(15,16)17/h2-8H,1H3,(H,19,21)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50275641
PNG
(CHEMBL485968 | N-(1-(pyridin-4-yl)ethyl)-5-(2,2,2-...)
Show SMILES CC(NC(=O)c1ccc(s1)C(=O)C(F)(F)F)c1ccncc1
Show InChI InChI=1/C14H11F3N2O2S/c1-8(9-4-6-18-7-5-9)19-13(21)11-3-2-10(22-11)12(20)14(15,16)17/h2-8H,1H3,(H,19,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human hepatocytes in presence of 10% fetal bovine serum


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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50275641
PNG
(CHEMBL485968 | N-(1-(pyridin-4-yl)ethyl)-5-(2,2,2-...)
Show SMILES CC(NC(=O)c1ccc(s1)C(=O)C(F)(F)F)c1ccncc1
Show InChI InChI=1/C14H11F3N2O2S/c1-8(9-4-6-18-7-5-9)19-13(21)11-3-2-10(22-11)12(20)14(15,16)17/h2-8H,1H3,(H,19,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes


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
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50275641
PNG
(CHEMBL485968 | N-(1-(pyridin-4-yl)ethyl)-5-(2,2,2-...)
Show SMILES CC(NC(=O)c1ccc(s1)C(=O)C(F)(F)F)c1ccncc1
Show InChI InChI=1/C14H11F3N2O2S/c1-8(9-4-6-18-7-5-9)19-13(21)11-3-2-10(22-11)12(20)14(15,16)17/h2-8H,1H3,(H,19,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human hepatocytes


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))
BDBM50275641
PNG
(CHEMBL485968 | N-(1-(pyridin-4-yl)ethyl)-5-(2,2,2-...)
Show SMILES CC(NC(=O)c1ccc(s1)C(=O)C(F)(F)F)c1ccncc1
Show InChI InChI=1/C14H11F3N2O2S/c1-8(9-4-6-18-7-5-9)19-13(21)11-3-2-10(22-11)12(20)14(15,16)17/h2-8H,1H3,(H,19,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 260n/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