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BDBM50334367 CHEMBL1643315::N-(2-aminophenyl)-3-(4-(2-oxo-1-(2-(tetrahydro-2H-pyran-4-yl)ethylamino)-2-(4-(trifluoromethyl)phenylamino)ethyl)phenyl)acrylamide

SMILES: Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)C(NCCC1CCOCC1)C(=O)Nc1ccc(cc1)C(F)(F)F

InChI Key: InChIKey=PYXSQEBHAOBWDL-VGOFMYFVSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50334367   
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))
BDBM50334367
PNG
(CHEMBL1643315 | N-(2-aminophenyl)-3-(4-(2-oxo-1-(2...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)C(NCCC1CCOCC1)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H33F3N4O3/c32-31(33,34)24-10-12-25(13-11-24)37-30(40)29(36-18-15-22-16-19-41-20-17-22)23-8-5-21(6-9-23)7-14-28(39)38-27-4-2-1-3-26(27)35/h1-14,22,29,36H,15-20,35H2,(H,37,40)(H,38,39)/b14-7+
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PubMed
n/an/a 200n/an/an/an/an/an/a



Roche R&D Center China Ltd

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


Bioorg Med Chem Lett 21: 110-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.063
BindingDB Entry DOI: 10.7270/Q2S182S8
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50334367
PNG
(CHEMBL1643315 | N-(2-aminophenyl)-3-(4-(2-oxo-1-(2...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)C(NCCC1CCOCC1)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H33F3N4O3/c32-31(33,34)24-10-12-25(13-11-24)37-30(40)29(36-18-15-22-16-19-41-20-17-22)23-8-5-21(6-9-23)7-14-28(39)38-27-4-2-1-3-26(27)35/h1-14,22,29,36H,15-20,35H2,(H,37,40)(H,38,39)/b14-7+
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Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Roche R&D Center China Ltd

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 21: 110-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.063
BindingDB Entry DOI: 10.7270/Q2S182S8
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50334367
PNG
(CHEMBL1643315 | N-(2-aminophenyl)-3-(4-(2-oxo-1-(2...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)C(NCCC1CCOCC1)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H33F3N4O3/c32-31(33,34)24-10-12-25(13-11-24)37-30(40)29(36-18-15-22-16-19-41-20-17-22)23-8-5-21(6-9-23)7-14-28(39)38-27-4-2-1-3-26(27)35/h1-14,22,29,36H,15-20,35H2,(H,37,40)(H,38,39)/b14-7+
PDB
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NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 800n/an/an/an/an/an/a



Roche R&D Center China Ltd

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem Lett 21: 110-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.063
BindingDB Entry DOI: 10.7270/Q2S182S8
More data for this
Ligand-Target Pair