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BDBM50432560 CHEMBL2347007::US9353061, Simva-HA (2)

SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@@H]12

InChI Key: InChIKey=IHOZEAFFIQFSRI-HGQWONQESA-N

Data: 9 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 9 hits for monomerid = 50432560   
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
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50432560
PNG
(CHEMBL2347007 | US9353061, Simva-HA (2))
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@@H]12
Show InChI InChI=1S/C25H41NO6/c1-6-25(4,5)24(30)32-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(27)13-19(28)14-22(29)26-31/h7-8,11,15-16,18-21,23,27-28,31H,6,9-10,12-14H2,1-5H3,(H,26,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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US Patent
n/an/a 11.4n/an/an/an/a7.4n/a



National Taiwan University

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50432560
PNG
(CHEMBL2347007 | US9353061, Simva-HA (2))
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@@H]12
Show InChI InChI=1S/C25H41NO6/c1-6-25(4,5)24(30)32-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(27)13-19(28)14-22(29)26-31/h7-8,11,15-16,18-21,23,27-28,31H,6,9-10,12-14H2,1-5H3,(H,26,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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US Patent
n/an/a 60.7n/an/an/an/an/a25



National Taiwan University

US Patent


Assay Description
The HDAC activity was performed using the HDAC fluorescent activity assay kit (BIOMOL, Plymouth Meeting, Pa., USA) according to the manufacturer'...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50432560
PNG
(CHEMBL2347007 | US9353061, Simva-HA (2))
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@@H]12
Show InChI InChI=1S/C25H41NO6/c1-6-25(4,5)24(30)32-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(27)13-19(28)14-22(29)26-31/h7-8,11,15-16,18-21,23,27-28,31H,6,9-10,12-14H2,1-5H3,(H,26,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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US Patent
n/an/a 414n/an/an/an/an/a25



National Taiwan University

US Patent


Assay Description
The HDAC activity was performed using the HDAC fluorescent activity assay kit (BIOMOL, Plymouth Meeting, Pa., USA) according to the manufacturer'...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50432560
PNG
(CHEMBL2347007 | US9353061, Simva-HA (2))
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@@H]12
Show InChI InChI=1S/C25H41NO6/c1-6-25(4,5)24(30)32-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(27)13-19(28)14-22(29)26-31/h7-8,11,15-16,18-21,23,27-28,31H,6,9-10,12-14H2,1-5H3,(H,26,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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US Patent
n/an/a 67.1n/an/an/an/an/a25



National Taiwan University

US Patent


Assay Description
The HDAC activity was performed using the HDAC fluorescent activity assay kit (BIOMOL, Plymouth Meeting, Pa., USA) according to the manufacturer'...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50432560
PNG
(CHEMBL2347007 | US9353061, Simva-HA (2))
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@@H]12
Show InChI InChI=1S/C25H41NO6/c1-6-25(4,5)24(30)32-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(27)13-19(28)14-22(29)26-31/h7-8,11,15-16,18-21,23,27-28,31H,6,9-10,12-14H2,1-5H3,(H,26,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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Article
PubMed
n/an/a 13n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HMG-CoA reductase (unknown origin) after 10 mins by spectrophotometric analysis


J Med Chem 56: 3645-55 (2013)


Article DOI: 10.1021/jm400179b
BindingDB Entry DOI: 10.7270/Q2542PXP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50432560
PNG
(CHEMBL2347007 | US9353061, Simva-HA (2))
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@@H]12
Show InChI InChI=1S/C25H41NO6/c1-6-25(4,5)24(30)32-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(27)13-19(28)14-22(29)26-31/h7-8,11,15-16,18-21,23,27-28,31H,6,9-10,12-14H2,1-5H3,(H,26,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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PubMed
n/an/a 70n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) after 10 mins by fluorimetric analysis


J Med Chem 56: 3645-55 (2013)


Article DOI: 10.1021/jm400179b
BindingDB Entry DOI: 10.7270/Q2542PXP
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50432560
PNG
(CHEMBL2347007 | US9353061, Simva-HA (2))
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@@H]12
Show InChI InChI=1S/C25H41NO6/c1-6-25(4,5)24(30)32-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(27)13-19(28)14-22(29)26-31/h7-8,11,15-16,18-21,23,27-28,31H,6,9-10,12-14H2,1-5H3,(H,26,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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PubMed
n/an/a 414n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC2 (unknown origin) after 10 mins by fluorimetric analysis


J Med Chem 56: 3645-55 (2013)


Article DOI: 10.1021/jm400179b
BindingDB Entry DOI: 10.7270/Q2542PXP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50432560
PNG
(CHEMBL2347007 | US9353061, Simva-HA (2))
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@@H]12
Show InChI InChI=1S/C25H41NO6/c1-6-25(4,5)24(30)32-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(27)13-19(28)14-22(29)26-31/h7-8,11,15-16,18-21,23,27-28,31H,6,9-10,12-14H2,1-5H3,(H,26,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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Article
PubMed
n/an/a 63n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 (unknown origin) after 10 mins by fluorimetric analysis


J Med Chem 56: 3645-55 (2013)


Article DOI: 10.1021/jm400179b
BindingDB Entry DOI: 10.7270/Q2542PXP
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50432560
PNG
(CHEMBL2347007 | US9353061, Simva-HA (2))
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@@H]12
Show InChI InChI=1S/C25H41NO6/c1-6-25(4,5)24(30)32-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(27)13-19(28)14-22(29)26-31/h7-8,11,15-16,18-21,23,27-28,31H,6,9-10,12-14H2,1-5H3,(H,26,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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PubMed
n/an/a 7.90E+3n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in human A549 cells after 5 mins by spectrophotometric analysis


J Med Chem 56: 3645-55 (2013)


Article DOI: 10.1021/jm400179b
BindingDB Entry DOI: 10.7270/Q2542PXP
More data for this
Ligand-Target Pair