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SMILES: CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCOCCSC(C)=O)NC(=O)C(C)(C)NC1=O

InChI Key: InChIKey=DUABJLZESSBUAG-PCCBWWKXSA-N

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50394108   
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))		BDBM50394108
PNG
(CHEMBL2158744)
Show SMILES CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCOCCSC(C)=O)NC(=O)C(C)(C)NC1=O |r|
Show InChI InChI=1S/C26H42N4O7S2/c1-17(31)38-15-7-5-6-9-19-22(33)29-26(3,4)25(36)28-20(11-13-37-14-16-39-18(2)32)24(35)30-12-8-10-21(30)23(34)27-19/h19-21H,5-16H2,1-4H3,(H,27,34)(H,28,36)(H,29,33)/t19-,20-,21+/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by fluorimetric assay

Bioorg Med Chem Lett 22: 6770-2 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.004
BindingDB Entry DOI: 10.7270/Q26M37XT
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50394108
PNG
(CHEMBL2158744)
Show SMILES CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCOCCSC(C)=O)NC(=O)C(C)(C)NC1=O |r|
Show InChI InChI=1S/C26H42N4O7S2/c1-17(31)38-15-7-5-6-9-19-22(33)29-26(3,4)25(36)28-20(11-13-37-14-16-39-18(2)32)24(35)30-12-8-10-21(30)23(34)27-19/h19-21H,5-16H2,1-4H3,(H,27,34)(H,28,36)(H,29,33)/t19-,20-,21+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 by fluorimetric assay in presence of DTT

Bioorg Med Chem Lett 22: 6770-2 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.004
BindingDB Entry DOI: 10.7270/Q26M37XT
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50394108
PNG
(CHEMBL2158744)
Show SMILES CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCOCCSC(C)=O)NC(=O)C(C)(C)NC1=O |r|
Show InChI InChI=1S/C26H42N4O7S2/c1-17(31)38-15-7-5-6-9-19-22(33)29-26(3,4)25(36)28-20(11-13-37-14-16-39-18(2)32)24(35)30-12-8-10-21(30)23(34)27-19/h19-21H,5-16H2,1-4H3,(H,27,34)(H,28,36)(H,29,33)/t19-,20-,21+/m0/s1
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n/an/a 210n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by fluorimetric assay in presence of DTT

Bioorg Med Chem Lett 22: 6770-2 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.004
BindingDB Entry DOI: 10.7270/Q26M37XT
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))		BDBM50394108
PNG
(CHEMBL2158744)
Show SMILES CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCOCCSC(C)=O)NC(=O)C(C)(C)NC1=O |r|
Show InChI InChI=1S/C26H42N4O7S2/c1-17(31)38-15-7-5-6-9-19-22(33)29-26(3,4)25(36)28-20(11-13-37-14-16-39-18(2)32)24(35)30-12-8-10-21(30)23(34)27-19/h19-21H,5-16H2,1-4H3,(H,27,34)(H,28,36)(H,29,33)/t19-,20-,21+/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 by fluorimetric assay in presence of DTT

Bioorg Med Chem Lett 22: 6770-2 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.004
BindingDB Entry DOI: 10.7270/Q26M37XT
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))		BDBM50394108
PNG
(CHEMBL2158744)
Show SMILES CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCOCCSC(C)=O)NC(=O)C(C)(C)NC1=O |r|
Show InChI InChI=1S/C26H42N4O7S2/c1-17(31)38-15-7-5-6-9-19-22(33)29-26(3,4)25(36)28-20(11-13-37-14-16-39-18(2)32)24(35)30-12-8-10-21(30)23(34)27-19/h19-21H,5-16H2,1-4H3,(H,27,34)(H,28,36)(H,29,33)/t19-,20-,21+/m0/s1
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n/an/a 900n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 by fluorimetric assay

Bioorg Med Chem Lett 22: 6770-2 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.004
BindingDB Entry DOI: 10.7270/Q26M37XT
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50394108
PNG
(CHEMBL2158744)
Show SMILES CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCOCCSC(C)=O)NC(=O)C(C)(C)NC1=O |r|
Show InChI InChI=1S/C26H42N4O7S2/c1-17(31)38-15-7-5-6-9-19-22(33)29-26(3,4)25(36)28-20(11-13-37-14-16-39-18(2)32)24(35)30-12-8-10-21(30)23(34)27-19/h19-21H,5-16H2,1-4H3,(H,27,34)(H,28,36)(H,29,33)/t19-,20-,21+/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Graduate School of Life Science and Systems Engineering

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 by fluorimetric assay

Bioorg Med Chem Lett 22: 6770-2 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.004
BindingDB Entry DOI: 10.7270/Q26M37XT
More data for this
Ligand-Target Pair