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PubMed code 19362838

Compile data set for download or QSAR
Found 16 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 3


(Homo sapiens (Human))
BDBM50294534
PNG
((S)-2-(2-((S)-2-amino-5-guanidinopentanamido)aceta...)
Show SMILES [#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-c1ccccc1-[#7])-[#6](=O)-[#7]-c1ccccc1-[#7] |r|
Show InChI InChI=1S/C28H42N10O4/c29-18-9-4-6-12-21(18)36-24(39)15-3-1-2-14-23(27(42)38-22-13-7-5-10-19(22)30)37-25(40)17-35-26(41)20(31)11-8-16-34-28(32)33/h4-7,9-10,12-13,20,23H,1-3,8,11,14-17,29-31H2,(H,35,41)(H,36,39)(H,37,40)(H,38,42)(H4,32,33,34)/t20-,23-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50294537
PNG
((S)-N-(1-(3-(2-aminophenylamino)-3-oxopropylamino)...)
Show SMILES [#6]-c1ccc(cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6]-[#6](=O)-[#7]-c1ccccc1-[#7] |r|
Show InChI InChI=1S/C23H31N7O3/c1-15-8-10-16(11-9-15)21(32)30-19(7-4-13-28-23(25)26)22(33)27-14-12-20(31)29-18-6-3-2-5-17(18)24/h2-3,5-6,8-11,19H,4,7,12-14,24H2,1H3,(H,27,33)(H,29,31)(H,30,32)(H4,25,26,28)/t19-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50294539
PNG
((2S)-2-(1-((S)-2-amino-3-phenylpropanoyl)pyrrolidi...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCCC(=O)Nc1ccccc1N)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C34H43N7O4/c35-24-14-7-9-16-27(24)38-31(42)20-6-2-5-18-29(32(43)39-28-17-10-8-15-25(28)36)40-33(44)30-19-11-21-41(30)34(45)26(37)22-23-12-3-1-4-13-23/h1,3-4,7-10,12-17,26,29-30H,2,5-6,11,18-22,35-37H2,(H,38,42)(H,39,43)(H,40,44)/t26-,29-,30-/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50294536
PNG
(CHEMBL550573 | N-(2-(3-(2-aminophenylamino)-3-oxop...)
Show SMILES Cc1ccc(cc1)C(=O)NCC(=O)NCCC(=O)Nc1ccccc1N
Show InChI InChI=1S/C19H22N4O3/c1-13-6-8-14(9-7-13)19(26)22-12-18(25)21-11-10-17(24)23-16-5-3-2-4-15(16)20/h2-9H,10-12,20H2,1H3,(H,21,25)(H,22,26)(H,23,24)
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n/an/a 4.30E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50294534
PNG
((S)-2-(2-((S)-2-amino-5-guanidinopentanamido)aceta...)
Show SMILES [#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-c1ccccc1-[#7])-[#6](=O)-[#7]-c1ccccc1-[#7] |r|
Show InChI InChI=1S/C28H42N10O4/c29-18-9-4-6-12-21(18)36-24(39)15-3-1-2-14-23(27(42)38-22-13-7-5-10-19(22)30)37-25(40)17-35-26(41)20(31)11-8-16-34-28(32)33/h4-7,9-10,12-13,20,23H,1-3,8,11,14-17,29-31H2,(H,35,41)(H,36,39)(H,37,40)(H,38,42)(H4,32,33,34)/t20-,23-/m0/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50294538
PNG
(CHEMBL563287 | N-(2-aminophenyl)-6-((3S,6S,9S,14aS...)
Show SMILES Nc1ccccc1NC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O |r|
Show InChI InChI=1S/C37H44N6O5/c38-27-17-10-11-18-28(27)39-33(44)21-9-3-8-19-29-34(45)41-30(23-25-13-4-1-5-14-25)35(46)42-31(24-26-15-6-2-7-16-26)37(48)43-22-12-20-32(43)36(47)40-29/h1-2,4-7,10-11,13-18,29-32H,3,8-9,12,19-24,38H2,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/t29-,30-,31-,32-/m0/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50294539
PNG
((2S)-2-(1-((S)-2-amino-3-phenylpropanoyl)pyrrolidi...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCCC(=O)Nc1ccccc1N)C(=O)Nc1ccccc1N |r|
Show InChI InChI=1S/C34H43N7O4/c35-24-14-7-9-16-27(24)38-31(42)20-6-2-5-18-29(32(43)39-28-17-10-8-15-25(28)36)40-33(44)30-19-11-21-41(30)34(45)26(37)22-23-12-3-1-4-13-23/h1,3-4,7-10,12-17,26,29-30H,2,5-6,11,18-22,35-37H2,(H,38,42)(H,39,43)(H,40,44)/t26-,29-,30-/m0/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50294537
PNG
((S)-N-(1-(3-(2-aminophenylamino)-3-oxopropylamino)...)
Show SMILES [#6]-c1ccc(cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6]-[#6](=O)-[#7]-c1ccccc1-[#7] |r|
Show InChI InChI=1S/C23H31N7O3/c1-15-8-10-16(11-9-15)21(32)30-19(7-4-13-28-23(25)26)22(33)27-14-12-20(31)29-18-6-3-2-5-17(18)24/h2-3,5-6,8-11,19H,4,7,12-14,24H2,1H3,(H,27,33)(H,29,31)(H,30,32)(H4,25,26,28)/t19-/m0/s1
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n/an/a 9.20E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50294538
PNG
(CHEMBL563287 | N-(2-aminophenyl)-6-((3S,6S,9S,14aS...)
Show SMILES Nc1ccccc1NC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O |r|
Show InChI InChI=1S/C37H44N6O5/c38-27-17-10-11-18-28(27)39-33(44)21-9-3-8-19-29-34(45)41-30(23-25-13-4-1-5-14-25)35(46)42-31(24-26-15-6-2-7-16-26)37(48)43-22-12-20-32(43)36(47)40-29/h1-2,4-7,10-11,13-18,29-32H,3,8-9,12,19-24,38H2,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/t29-,30-,31-,32-/m0/s1
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n/an/a 2.05E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50294540
PNG
((S)-2-((S)-2-((S)-1-((S)-2-amino-3-phenylpropanoyl...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCCC(=O)Nc1ccccc1N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C37H46N6O6/c38-27-17-10-11-18-29(27)40-33(44)21-9-3-8-19-30(34(45)42-31(37(48)49)24-26-15-6-2-7-16-26)41-35(46)32-20-12-22-43(32)36(47)28(39)23-25-13-4-1-5-14-25/h1-2,4-7,10-11,13-18,28,30-32H,3,8-9,12,19-24,38-39H2,(H,40,44)(H,41,46)(H,42,45)(H,48,49)/t28-,30-,31-,32-/m0/s1
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n/an/a 2.72E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50294533
PNG
(CHEMBL559576 | N-(2-aminophenyl)-6-((2S,8S)-8-(3-g...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-c2ccccc2-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C24H37N9O5/c25-15-7-4-5-8-16(15)31-19(34)11-3-1-2-9-17-22(37)29-14-21(36)33-18(10-6-12-28-24(26)27)23(38)30-13-20(35)32-17/h4-5,7-8,17-18H,1-3,6,9-14,25H2,(H,29,37)(H,30,38)(H,31,34)(H,32,35)(H,33,36)(H4,26,27,28)/t17-,18-/m0/s1
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n/an/a 4.69E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50294535
PNG
(2-((S)-2-(2-((S)-2-amino-3-phenylpropanamido)aceta...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCCC(=O)Nc1ccccc1N)C(=O)NCC(O)=O |r|
Show InChI InChI=1S/C27H36N6O6/c28-19-11-7-8-12-21(19)32-23(34)14-6-2-5-13-22(27(39)31-17-25(36)37)33-24(35)16-30-26(38)20(29)15-18-9-3-1-4-10-18/h1,3-4,7-12,20,22H,2,5-6,13-17,28-29H2,(H,30,38)(H,31,39)(H,32,34)(H,33,35)(H,36,37)/t20-,22-/m0/s1
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n/an/a 6.93E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50294536
PNG
(CHEMBL550573 | N-(2-(3-(2-aminophenylamino)-3-oxop...)
Show SMILES Cc1ccc(cc1)C(=O)NCC(=O)NCCC(=O)Nc1ccccc1N
Show InChI InChI=1S/C19H22N4O3/c1-13-6-8-14(9-7-13)19(26)22-12-18(25)21-11-10-17(24)23-16-5-3-2-4-15(16)20/h2-9H,10-12,20H2,1H3,(H,21,25)(H,22,26)(H,23,24)
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n/an/a 8.39E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50294540
PNG
((S)-2-((S)-2-((S)-1-((S)-2-amino-3-phenylpropanoyl...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCCC(=O)Nc1ccccc1N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C37H46N6O6/c38-27-17-10-11-18-29(27)40-33(44)21-9-3-8-19-30(34(45)42-31(37(48)49)24-26-15-6-2-7-16-26)41-35(46)32-20-12-22-43(32)36(47)28(39)23-25-13-4-1-5-14-25/h1-2,4-7,10-11,13-18,28,30-32H,3,8-9,12,19-24,38-39H2,(H,40,44)(H,41,46)(H,42,45)(H,48,49)/t28-,30-,31-,32-/m0/s1
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n/an/a 8.42E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50294533
PNG
(CHEMBL559576 | N-(2-aminophenyl)-6-((2S,8S)-8-(3-g...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-c2ccccc2-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C24H37N9O5/c25-15-7-4-5-8-16(15)31-19(34)11-3-1-2-9-17-22(37)29-14-21(36)33-18(10-6-12-28-24(26)27)23(38)30-13-20(35)32-17/h4-5,7-8,17-18H,1-3,6,9-14,25H2,(H,29,37)(H,30,38)(H,31,34)(H,32,35)(H,33,36)(H4,26,27,28)/t17-,18-/m0/s1
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PubMed
n/an/a 1.91E+5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50294535
PNG
(2-((S)-2-(2-((S)-2-amino-3-phenylpropanamido)aceta...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCCC(=O)Nc1ccccc1N)C(=O)NCC(O)=O |r|
Show InChI InChI=1S/C27H36N6O6/c28-19-11-7-8-12-21(19)32-23(34)14-6-2-5-13-22(27(39)31-17-25(36)37)33-24(35)16-30-26(38)20(29)15-18-9-3-1-4-10-18/h1,3-4,7-12,20,22H,2,5-6,13-17,28-29H2,(H,30,38)(H,31,39)(H,32,34)(H,33,35)(H,36,37)/t20-,22-/m0/s1
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MMDB

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UniProtKB/SwissProt

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GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 5.32E+5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


Bioorg Med Chem Lett 19: 3928-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.085
BindingDB Entry DOI: 10.7270/Q2MP5398
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%