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Compile Data Set for Download or QSAR

Found 10 hits with Last Name = 'lee' and Initial = 'kr'   
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=1/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+/s2
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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)


BindingDB Entry DOI: 10.7270/Q2KH0Q6F
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
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)


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=1/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+/s2
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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)


BindingDB Entry DOI: 10.7270/Q2KH0Q6F
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | US97966...)
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)


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)


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=1/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-/s2
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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)


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)


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)


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=1/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-/s2
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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)


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)


BindingDB Entry DOI: 10.7270/Q2KH0Q6F
More data for this
Ligand-Target Pair