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PubMed code 26996372

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Histone deacetylase


(Homo sapiens (Human))		BDBM50163307
PNG
(3,5-Dicaffeoylquinic Acid Methyl Ester | CHEBI:667...)
Show SMILES COC(=O)[C@@]1(O)C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1 |r,wU:4.3,7.7,wD:21.22,23.26,(22.67,-40.58,;22.68,-42.11,;24.02,-42.88,;25.35,-42.1,;24.02,-44.42,;22.7,-45.2,;25.35,-43.64,;26.68,-44.42,;28.02,-43.65,;29.35,-44.43,;29.35,-45.97,;30.69,-43.66,;32.01,-44.44,;33.35,-43.67,;33.34,-42.14,;34.67,-41.37,;36.01,-42.14,;37.35,-41.38,;36.01,-43.68,;37.34,-44.46,;34.67,-44.45,;26.68,-45.96,;28.02,-46.73,;25.35,-46.72,;24.02,-45.96,;25.35,-48.26,;24.02,-49.03,;24.02,-50.57,;22.69,-48.26,;21.36,-49.03,;20.02,-48.26,;20.02,-46.71,;18.69,-45.95,;17.36,-46.72,;16.02,-45.95,;17.37,-48.26,;16.04,-49.04,;18.69,-49.03,)|
Show InChI InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1
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n/an/a 4.99E+3n/an/an/an/an/an/a



Sungkyunkwan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa nuclear extract using fluor de lys as substrate after 10 to 15 mins by spectrofluorometry

Bioorg Med Chem Lett 26: 2365-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.010
BindingDB Entry DOI: 10.7270/Q2KH0Q6F
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM19410
PNG
(CHEMBL27759 | MS-275 | US11377423, MS-275 | US1167...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 6.73E+3n/an/an/an/an/an/a



Sungkyunkwan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa nuclear extract using fluor de lys as substrate after 10 to 15 mins by spectrofluorometry

Bioorg Med Chem Lett 26: 2365-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.010
BindingDB Entry DOI: 10.7270/Q2KH0Q6F
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50163307
PNG
(3,5-Dicaffeoylquinic Acid Methyl Ester | CHEBI:667...)
Show SMILES COC(=O)[C@@]1(O)C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1 |r,wU:4.3,7.7,wD:21.22,23.26,(22.67,-40.58,;22.68,-42.11,;24.02,-42.88,;25.35,-42.1,;24.02,-44.42,;22.7,-45.2,;25.35,-43.64,;26.68,-44.42,;28.02,-43.65,;29.35,-44.43,;29.35,-45.97,;30.69,-43.66,;32.01,-44.44,;33.35,-43.67,;33.34,-42.14,;34.67,-41.37,;36.01,-42.14,;37.35,-41.38,;36.01,-43.68,;37.34,-44.46,;34.67,-44.45,;26.68,-45.96,;28.02,-46.73,;25.35,-46.72,;24.02,-45.96,;25.35,-48.26,;24.02,-49.03,;24.02,-50.57,;22.69,-48.26,;21.36,-49.03,;20.02,-48.26,;20.02,-46.71,;18.69,-45.95,;17.36,-46.72,;16.02,-45.95,;17.37,-48.26,;16.04,-49.04,;18.69,-49.03,)|
Show InChI InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1
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n/an/a 7.59E+3n/an/an/an/an/an/a



Sungkyunkwan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells using Boc-Lys(AC)-AMC as substrate after 24 to 48 hrs by spectrofluorometry

Bioorg Med Chem Lett 26: 2365-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.010
BindingDB Entry DOI: 10.7270/Q2KH0Q6F
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM19410
PNG
(CHEMBL27759 | MS-275 | US11377423, MS-275 | US1167...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 1.12E+4n/an/an/an/an/an/a



Sungkyunkwan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells using Boc-Lys(AC)-AMC as substrate after 24 to 48 hrs by spectrofluorometry

Bioorg Med Chem Lett 26: 2365-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.010
BindingDB Entry DOI: 10.7270/Q2KH0Q6F
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50362839
PNG
(CHEMBL249447)
Show SMILES O[C@H]1[C@@H](C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C\c1ccc(O)c(O)c1 |r,wU:2.25,4.22,wD:1.0,7.8,4.4,(-1.06,-23.53,;-1.06,-21.99,;.29,-21.22,;.29,-19.66,;-1.06,-18.89,;.22,-18.03,;-2.39,-19.66,;-2.39,-21.22,;-3.73,-21.99,;-3.73,-23.53,;-2.39,-24.3,;-5.06,-24.3,;-5.06,-25.84,;-6.39,-26.61,;-7.73,-25.84,;-9.06,-26.61,;-9.06,-28.15,;-10.39,-28.92,;-7.72,-28.92,;-7.71,-30.46,;-6.39,-28.15,;-1.91,-17.6,;-.95,-16.4,;-3.45,-17.53,;1.62,-21.99,;1.61,-23.53,;.28,-24.3,;2.95,-24.3,;2.94,-25.84,;4.27,-26.62,;4.26,-28.16,;5.59,-28.93,;6.93,-28.16,;8.26,-28.93,;6.93,-26.61,;8.26,-25.84,;5.6,-25.85,)|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
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n/an/a 1.43E+5n/an/an/an/an/an/a



Sungkyunkwan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa nuclear extract using fluor de lys as substrate after 10 to 15 mins by spectrofluorometry

Bioorg Med Chem Lett 26: 2365-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.010
BindingDB Entry DOI: 10.7270/Q2KH0Q6F
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50163308
PNG
(3-O-Caffeoylquinic Acid | CHEBI:16384 | CHEMBL2494...)
Show SMILES O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)C(O)=O |r|
Show InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
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n/an/a 1.70E+5n/an/an/an/an/an/a



Sungkyunkwan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa nuclear extract using fluor de lys as substrate after 10 to 15 mins by spectrofluorometry

Bioorg Med Chem Lett 26: 2365-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.010
BindingDB Entry DOI: 10.7270/Q2KH0Q6F
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50327036
PNG
((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Show SMILES O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O |r|
Show InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Sungkyunkwan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa nuclear extract using fluor de lys as substrate after 10 to 15 mins by spectrofluorometry

Bioorg Med Chem Lett 26: 2365-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.010
BindingDB Entry DOI: 10.7270/Q2KH0Q6F
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50327036
PNG
((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Show SMILES O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O |r|
Show InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Sungkyunkwan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells using Boc-Lys(AC)-AMC as substrate after 24 to 48 hrs by spectrofluorometry

Bioorg Med Chem Lett 26: 2365-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.010
BindingDB Entry DOI: 10.7270/Q2KH0Q6F
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50163308
PNG
(3-O-Caffeoylquinic Acid | CHEBI:16384 | CHEMBL2494...)
Show SMILES O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)C(O)=O |r|
Show InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Sungkyunkwan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells using Boc-Lys(AC)-AMC as substrate after 24 to 48 hrs by spectrofluorometry

Bioorg Med Chem Lett 26: 2365-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.010
BindingDB Entry DOI: 10.7270/Q2KH0Q6F
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50362839
PNG
(CHEMBL249447)
Show SMILES O[C@H]1[C@@H](C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C\c1ccc(O)c(O)c1 |r,wU:2.25,4.22,wD:1.0,7.8,4.4,(-1.06,-23.53,;-1.06,-21.99,;.29,-21.22,;.29,-19.66,;-1.06,-18.89,;.22,-18.03,;-2.39,-19.66,;-2.39,-21.22,;-3.73,-21.99,;-3.73,-23.53,;-2.39,-24.3,;-5.06,-24.3,;-5.06,-25.84,;-6.39,-26.61,;-7.73,-25.84,;-9.06,-26.61,;-9.06,-28.15,;-10.39,-28.92,;-7.72,-28.92,;-7.71,-30.46,;-6.39,-28.15,;-1.91,-17.6,;-.95,-16.4,;-3.45,-17.53,;1.62,-21.99,;1.61,-23.53,;.28,-24.3,;2.95,-24.3,;2.94,-25.84,;4.27,-26.62,;4.26,-28.16,;5.59,-28.93,;6.93,-28.16,;8.26,-28.93,;6.93,-26.61,;8.26,-25.84,;5.6,-25.85,)|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Sungkyunkwan University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells using Boc-Lys(AC)-AMC as substrate after 24 to 48 hrs by spectrofluorometry

Bioorg Med Chem Lett 26: 2365-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.010
BindingDB Entry DOI: 10.7270/Q2KH0Q6F
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%