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

InChI Key: InChIKey=FISBIMNWLAHVKP-FDFHNCONSA-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 = 50394109   
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))		BDBM50394109
PNG
(CHEMBL2158743)
Show SMILES CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCSC(C)=O)NC(=O)C(C)(C)NC1=O |r|
Show InChI InChI=1S/C27H44N4O6S2/c1-18(32)38-16-9-5-7-12-20-23(34)30-27(3,4)26(37)29-21(13-8-6-10-17-39-19(2)33)25(36)31-15-11-14-22(31)24(35)28-20/h20-22H,5-17H2,1-4H3,(H,28,35)(H,29,37)(H,30,34)/t20-,21-,22+/m0/s1
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n/an/a 1.80E+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))		BDBM50394109
PNG
(CHEMBL2158743)
Show SMILES CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCSC(C)=O)NC(=O)C(C)(C)NC1=O |r|
Show InChI InChI=1S/C27H44N4O6S2/c1-18(32)38-16-9-5-7-12-20-23(34)30-27(3,4)26(37)29-21(13-8-6-10-17-39-19(2)33)25(36)31-15-11-14-22(31)24(35)28-20/h20-22H,5-17H2,1-4H3,(H,28,35)(H,29,37)(H,30,34)/t20-,21-,22+/m0/s1
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n/an/a 1.70E+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))		BDBM50394109
PNG
(CHEMBL2158743)
Show SMILES CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCSC(C)=O)NC(=O)C(C)(C)NC1=O |r|
Show InChI InChI=1S/C27H44N4O6S2/c1-18(32)38-16-9-5-7-12-20-23(34)30-27(3,4)26(37)29-21(13-8-6-10-17-39-19(2)33)25(36)31-15-11-14-22(31)24(35)28-20/h20-22H,5-17H2,1-4H3,(H,28,35)(H,29,37)(H,30,34)/t20-,21-,22+/m0/s1
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n/an/a 150n/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))		BDBM50394109
PNG
(CHEMBL2158743)
Show SMILES CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCSC(C)=O)NC(=O)C(C)(C)NC1=O |r|
Show InChI InChI=1S/C27H44N4O6S2/c1-18(32)38-16-9-5-7-12-20-23(34)30-27(3,4)26(37)29-21(13-8-6-10-17-39-19(2)33)25(36)31-15-11-14-22(31)24(35)28-20/h20-22H,5-17H2,1-4H3,(H,28,35)(H,29,37)(H,30,34)/t20-,21-,22+/m0/s1
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UniChem
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n/an/a 100n/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))		BDBM50394109
PNG
(CHEMBL2158743)
Show SMILES CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCSC(C)=O)NC(=O)C(C)(C)NC1=O |r|
Show InChI InChI=1S/C27H44N4O6S2/c1-18(32)38-16-9-5-7-12-20-23(34)30-27(3,4)26(37)29-21(13-8-6-10-17-39-19(2)33)25(36)31-15-11-14-22(31)24(35)28-20/h20-22H,5-17H2,1-4H3,(H,28,35)(H,29,37)(H,30,34)/t20-,21-,22+/m0/s1
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KEGG

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UniChem
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n/an/a 1.20E+3n/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))		BDBM50394109
PNG
(CHEMBL2158743)
Show SMILES CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCSC(C)=O)NC(=O)C(C)(C)NC1=O |r|
Show InChI InChI=1S/C27H44N4O6S2/c1-18(32)38-16-9-5-7-12-20-23(34)30-27(3,4)26(37)29-21(13-8-6-10-17-39-19(2)33)25(36)31-15-11-14-22(31)24(35)28-20/h20-22H,5-17H2,1-4H3,(H,28,35)(H,29,37)(H,30,34)/t20-,21-,22+/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+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