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BDBM50157884 6-(2-Mercapto-acetylamino)-hexanoic acid phenylamide::6-(2-mercaptoacetamido)-N-phenylhexanamide::CHEMBL178727

SMILES: SCC(=O)NCCCCCC(=O)Nc1ccccc1

InChI Key: InChIKey=ICMLRCZXRBTKLJ-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

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 4 hits for monomerid = 50157884   
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 8


(Homo sapiens (Human))
BDBM50157884
PNG
(6-(2-Mercapto-acetylamino)-hexanoic acid phenylami...)
Show SMILES SCC(=O)NCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O2S/c17-13(16-12-7-3-1-4-8-12)9-5-2-6-10-15-14(18)11-19/h1,3-4,7-8,19H,2,5-6,9-11H2,(H,15,18)(H,16,17)
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Article
PubMed
n/an/a 3.89E+3n/an/an/an/an/an/a



Menarini Ricerche

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8


J Med Chem 51: 1505-29 (2008)


Article DOI: 10.1021/jm7011408
BindingDB Entry DOI: 10.7270/Q2M32WMT
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50157884
PNG
(6-(2-Mercapto-acetylamino)-hexanoic acid phenylami...)
Show SMILES SCC(=O)NCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O2S/c17-13(16-12-7-3-1-4-8-12)9-5-2-6-10-15-14(18)11-19/h1,3-4,7-8,19H,2,5-6,9-11H2,(H,15,18)(H,16,17)
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n/an/a 390n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human histone deacetylase


J Med Chem 48: 1019-32 (2005)


BindingDB Entry DOI: 10.7270/Q25T3P70
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50157884
PNG
(6-(2-Mercapto-acetylamino)-hexanoic acid phenylami...)
Show SMILES SCC(=O)NCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O2S/c17-13(16-12-7-3-1-4-8-12)9-5-2-6-10-15-14(18)11-19/h1,3-4,7-8,19H,2,5-6,9-11H2,(H,15,18)(H,16,17)
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n/an/a 390n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against histone deacetylase of HeLa cells


Bioorg Med Chem Lett 15: 331-5 (2005)


BindingDB Entry DOI: 10.7270/Q2183984
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Schistosoma mansoni)
BDBM50157884
PNG
(6-(2-Mercapto-acetylamino)-hexanoic acid phenylami...)
Show SMILES SCC(=O)NCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O2S/c17-13(16-12-7-3-1-4-8-12)9-5-2-6-10-15-14(18)11-19/h1,3-4,7-8,19H,2,5-6,9-11H2,(H,15,18)(H,16,17)
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n/an/a 5.01E+4n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay


Bioorg Med Chem 25: 2105-2132 (2017)


Article DOI: 10.1016/j.bmc.2017.02.020
BindingDB Entry DOI: 10.7270/Q2PG1V0C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)