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Compile Data Set for Download or QSAR

Found 225 hits from East China Normal University   
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
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50401506
PNG
(CHEMBL2205895)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(C[C@]4(C)[C@H]3CC[C@]12C)cnn5-c1ccccc1
Show InChI InChI=1S/C33H44N2O2/c1-21(11-16-29(36)37)25-13-14-26-24-12-15-28-31(2,3)30-22(20-34-35(30)23-9-7-6-8-10-23)19-33(28,5)27(24)17-18-32(25,26)4/h6-10,15,20-21,24-27H,11-14,16-19H2,1-5H3,(H,36,37)/t21-,24+,25-,26+,27+,32-,33-/m1/s1
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840n/an/an/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Competitive inhibition of PTP1B by para-nitrophenyl phosphate release assay


Bioorg Med Chem Lett 22: 7237-42 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.040
BindingDB Entry DOI: 10.7270/Q2JH3NCP
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442739
PNG
(CHEMBL2442801)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2cccc(OCCCCCCC(=O)NO)c2)c2cc3OCOc3cc12
Show InChI InChI=1S/C34H38N2O10/c1-41-27-12-19(13-28(42-2)33(27)38)30-22-15-25-26(46-18-45-25)16-23(22)32(24-17-44-34(39)31(24)30)35-20-8-7-9-21(14-20)43-11-6-4-3-5-10-29(37)36-40/h7-9,12-16,24,30-32,35,38,40H,3-6,10-11,17-18H2,1-2H3,(H,36,37)/t24-,30+,31-,32+/m0/s1
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n/an/a 9.60n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50079474
PNG
(CHEMBL3417215)
Show SMILES COc1cc2CC[C@H](NCc3cccc(c3)C(=O)Nc3ccccc3N)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Show InChI InChI=1S/C34H35N3O6/c1-40-29-15-13-23-24(18-28(29)38)26(14-12-21-17-30(41-2)32(42-3)33(43-4)31(21)23)36-19-20-8-7-9-22(16-20)34(39)37-27-11-6-5-10-25(27)35/h5-11,13,15-18,26,36H,12,14,19,35H2,1-4H3,(H,37,39)/t26-/m0/s1
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n/an/a>20n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50014846
PNG
((S)-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-...)
Show SMILES COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Show InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
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n/an/a>20n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50014846
PNG
((S)-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-...)
Show SMILES COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Show InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
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n/an/a>20n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50079474
PNG
(CHEMBL3417215)
Show SMILES COc1cc2CC[C@H](NCc3cccc(c3)C(=O)Nc3ccccc3N)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Show InChI InChI=1S/C34H35N3O6/c1-40-29-15-13-23-24(18-28(29)38)26(14-12-21-17-30(41-2)32(42-3)33(43-4)31(21)23)36-19-20-8-7-9-22(16-20)34(39)37-27-11-6-5-10-25(27)35/h5-11,13,15-18,26,36H,12,14,19,35H2,1-4H3,(H,37,39)/t26-/m0/s1
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n/an/a>20n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50079474
PNG
(CHEMBL3417215)
Show SMILES COc1cc2CC[C@H](NCc3cccc(c3)C(=O)Nc3ccccc3N)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Show InChI InChI=1S/C34H35N3O6/c1-40-29-15-13-23-24(18-28(29)38)26(14-12-21-17-30(41-2)32(42-3)33(43-4)31(21)23)36-19-20-8-7-9-22(16-20)34(39)37-27-11-6-5-10-25(27)35/h5-11,13,15-18,26,36H,12,14,19,35H2,1-4H3,(H,37,39)/t26-/m0/s1
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n/an/a>20n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50014846
PNG
((S)-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-...)
Show SMILES COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Show InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
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n/an/a>20n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 34n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys(epsilon-acetyl)-AMC as substrate by fluoresc...


Bioorg Med Chem Lett 21: 4844-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.046
BindingDB Entry DOI: 10.7270/Q2WM1DR3
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442740
PNG
(CHEMBL2442800)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccc(OCCCCCCC(=O)NO)cc2)c2cc3OCOc3cc12
Show InChI InChI=1S/C34H38N2O10/c1-41-27-13-19(14-28(42-2)33(27)38)30-22-15-25-26(46-18-45-25)16-23(22)32(24-17-44-34(39)31(24)30)35-20-8-10-21(11-9-20)43-12-6-4-3-5-7-29(37)36-40/h8-11,13-16,24,30-32,35,38,40H,3-7,12,17-18H2,1-2H3,(H,36,37)/t24-,30+,31-,32+/m0/s1
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n/an/a 49n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442737
PNG
(CHEMBL2442691)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccc(OCCCCCCCC(=O)NO)cc2)c2cc3OCOc3cc12
Show InChI InChI=1S/C35H40N2O10/c1-42-28-14-20(15-29(43-2)34(28)39)31-23-16-26-27(47-19-46-26)17-24(23)33(25-18-45-35(40)32(25)31)36-21-9-11-22(12-10-21)44-13-7-5-3-4-6-8-30(38)37-41/h9-12,14-17,25,31-33,36,39,41H,3-8,13,18-19H2,1-2H3,(H,37,38)/t25-,31+,32-,33+/m0/s1
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n/an/a 53n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442736
PNG
(CHEMBL2442692)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2cccc(OCCCCCCCC(=O)NO)c2)c2cc3OCOc3cc12
Show InChI InChI=1S/C35H40N2O10/c1-42-28-13-20(14-29(43-2)34(28)39)31-23-16-26-27(47-19-46-26)17-24(23)33(25-18-45-35(40)32(25)31)36-21-9-8-10-22(15-21)44-12-7-5-3-4-6-11-30(38)37-41/h8-10,13-17,25,31-33,36,39,41H,3-7,11-12,18-19H2,1-2H3,(H,37,38)/t25-,31+,32-,33+/m0/s1
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n/an/a 69n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442721
PNG
(CHEMBL2442797)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccc(OCCCCCC(=O)NO)cc2)c2cc3OCOc3cc12
Show InChI InChI=1S/C33H36N2O10/c1-40-26-12-18(13-27(41-2)32(26)37)29-21-14-24-25(45-17-44-24)15-22(21)31(23-16-43-33(38)30(23)29)34-19-7-9-20(10-8-19)42-11-5-3-4-6-28(36)35-39/h7-10,12-15,23,29-31,34,37,39H,3-6,11,16-17H2,1-2H3,(H,35,36)/t23-,29+,30-,31+/m0/s1
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n/an/a 69n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442720
PNG
(CHEMBL2442798)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2cccc(OCCCCCC(=O)NO)c2)c2cc3OCOc3cc12
Show InChI InChI=1S/C33H36N2O10/c1-40-26-11-18(12-27(41-2)32(26)37)29-21-14-24-25(45-17-44-24)15-22(21)31(23-16-43-33(38)30(23)29)34-19-7-6-8-20(13-19)42-10-5-3-4-9-28(36)35-39/h6-8,11-15,23,29-31,34,37,39H,3-5,9-10,16-17H2,1-2H3,(H,35,36)/t23-,29+,30-,31+/m0/s1
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n/an/a 81n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 110n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442723
PNG
(CHEMBL2442795)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2cccc(OCCCCC(=O)NO)c2)c2cc3OCOc3cc12
Show InChI InChI=1S/C32H34N2O10/c1-39-25-10-17(11-26(40-2)31(25)36)28-20-13-23-24(44-16-43-23)14-21(20)30(22-15-42-32(37)29(22)28)33-18-6-5-7-19(12-18)41-9-4-3-8-27(35)34-38/h5-7,10-14,22,28-30,33,36,38H,3-4,8-9,15-16H2,1-2H3,(H,34,35)/t22-,28+,29-,30+/m0/s1
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n/an/a 111n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 120n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate by f...


Bioorg Med Chem Lett 21: 4844-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.046
BindingDB Entry DOI: 10.7270/Q2WM1DR3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442728
PNG
(CHEMBL2442790)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2cccc(NC(=O)CCCCCCC(=O)NO)c2)c2cc3OCOc3cc12
Show InChI InChI=1S/C35H39N3O10/c1-44-27-12-19(13-28(45-2)34(27)41)31-22-15-25-26(48-18-47-25)16-23(22)33(24-17-46-35(42)32(24)31)37-21-9-7-8-20(14-21)36-29(39)10-5-3-4-6-11-30(40)38-43/h7-9,12-16,24,31-33,37,41,43H,3-6,10-11,17-18H2,1-2H3,(H,36,39)(H,38,40)/t24-,31+,32-,33+/m0/s1
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n/an/a 130n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442738
PNG
(CHEMBL2442802)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccccc2OCCCCCCC(=O)NO)c2cc3OCOc3cc12
Show InChI InChI=1S/C34H38N2O10/c1-41-27-13-19(14-28(42-2)33(27)38)30-20-15-25-26(46-18-45-25)16-21(20)32(22-17-44-34(39)31(22)30)35-23-9-6-7-10-24(23)43-12-8-4-3-5-11-29(37)36-40/h6-7,9-10,13-16,22,30-32,35,38,40H,3-5,8,11-12,17-18H2,1-2H3,(H,36,37)/t22-,30+,31-,32+/m0/s1
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n/an/a 155n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a 170n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 170n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate by f...


Bioorg Med Chem Lett 21: 4844-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.046
BindingDB Entry DOI: 10.7270/Q2WM1DR3
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 170n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys(-acetyl)-AMC as substrate after 24 hrs by fluorescence ass...


Bioorg Med Chem 21: 3240-4 (2013)


Article DOI: 10.1016/j.bmc.2013.03.049
BindingDB Entry DOI: 10.7270/Q2QC04XP
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442719
PNG
(CHEMBL2442799)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccccc2OCCCCCC(=O)NO)c2cc3OCOc3cc12
Show InChI InChI=1S/C33H36N2O10/c1-40-26-12-18(13-27(41-2)32(26)37)29-19-14-24-25(45-17-44-24)15-20(19)31(21-16-43-33(38)30(21)29)34-22-8-5-6-9-23(22)42-11-7-3-4-10-28(36)35-39/h5-6,8-9,12-15,21,29-31,34,37,39H,3-4,7,10-11,16-17H2,1-2H3,(H,35,36)/t21-,29+,30-,31+/m0/s1
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East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50079499
PNG
(CHEMBL3417212)
Show SMILES COc1cc2CC[C@H](NC(=O)c3cccc(c3)C(=O)Nc3cc(ccc3N)-c3cccs3)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Show InChI InChI=1S/C38H35N3O7S/c1-45-31-15-12-25-26(20-30(31)42)28(14-11-22-19-32(46-2)35(47-3)36(48-4)34(22)25)40-37(43)23-7-5-8-24(17-23)38(44)41-29-18-21(10-13-27(29)39)33-9-6-16-49-33/h5-10,12-13,15-20,28H,11,14,39H2,1-4H3,(H,40,43)(H,41,44)/t28-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442727
PNG
(CHEMBL2442791)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccc(OCCCC(=O)NO)cc2)c2cc3OCOc3cc12
Show InChI InChI=1S/C31H32N2O10/c1-38-24-10-16(11-25(39-2)30(24)35)27-19-12-22-23(43-15-42-22)13-20(19)29(21-14-41-31(36)28(21)27)32-17-5-7-18(8-6-17)40-9-3-4-26(34)33-37/h5-8,10-13,21,27-29,32,35,37H,3-4,9,14-15H2,1-2H3,(H,33,34)/t21-,27+,28-,29+/m0/s1
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n/an/a 193n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442735
PNG
(CHEMBL2442693)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccccc2OCCCCCCCC(=O)NO)c2cc3OCOc3cc12
Show InChI InChI=1S/C35H40N2O10/c1-42-28-14-20(15-29(43-2)34(28)39)31-21-16-26-27(47-19-46-26)17-22(21)33(23-18-45-35(40)32(23)31)36-24-10-7-8-11-25(24)44-13-9-5-3-4-6-12-30(38)37-41/h7-8,10-11,14-17,23,31-33,36,39,41H,3-6,9,12-13,18-19H2,1-2H3,(H,37,38)/t23-,31+,32-,33+/m0/s1
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n/an/a 217n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442731
PNG
(CHEMBL2442698)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c2cc3OCOc3cc12
Show InChI InChI=1S/C35H39N3O10/c1-44-27-13-19(14-28(45-2)34(27)41)31-22-15-25-26(48-18-47-25)16-23(22)33(24-17-46-35(42)32(24)31)37-21-11-9-20(10-12-21)36-29(39)7-5-3-4-6-8-30(40)38-43/h9-16,24,31-33,37,41,43H,3-8,17-18H2,1-2H3,(H,36,39)(H,38,40)/t24-,31+,32-,33+/m0/s1
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n/an/a 230n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442724
PNG
(CHEMBL2442794)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccc(OCCCCC(=O)NO)cc2)c2cc3OCOc3cc12
Show InChI InChI=1S/C32H34N2O10/c1-39-25-11-17(12-26(40-2)31(25)36)28-20-13-23-24(44-16-43-23)14-21(20)30(22-15-42-32(37)29(22)28)33-18-6-8-19(9-7-18)41-10-4-3-5-27(35)34-38/h6-9,11-14,22,28-30,33,36,38H,3-5,10,15-16H2,1-2H3,(H,34,35)/t22-,28+,29-,30+/m0/s1
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n/an/a 242n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50079475
PNG
(CHEMBL3417214)
Show SMILES COc1cc2CC[C@H](NCc3ccc(cc3)C(=O)Nc3cc(ccc3N)-c3cccs3)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Show InChI InChI=1S/C38H37N3O6S/c1-44-32-16-13-26-27(20-31(32)42)29(15-12-25-19-33(45-2)36(46-3)37(47-4)35(25)26)40-21-22-7-9-23(10-8-22)38(43)41-30-18-24(11-14-28(30)39)34-6-5-17-48-34/h5-11,13-14,16-20,29,40H,12,15,21,39H2,1-4H3,(H,41,43)/t29-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a 360n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50079497
PNG
(CHEMBL3417210)
Show SMILES COc1cc2CC[C@H](NC(=O)c3ccc(cc3)C(=O)Nc3cc(ccc3N)-c3cccs3)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Show InChI InChI=1S/C38H35N3O7S/c1-45-31-16-13-25-26(20-30(31)42)28(15-12-24-19-32(46-2)35(47-3)36(48-4)34(24)25)40-37(43)21-7-9-22(10-8-21)38(44)41-29-18-23(11-14-27(29)39)33-6-5-17-49-33/h5-11,13-14,16-20,28H,12,15,39H2,1-4H3,(H,40,43)(H,41,44)/t28-/m0/s1
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n/an/a 380n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM24624
PNG
(CHEMBL272980 | MGCD-0103 | MGCD0103 | N-(2-aminoph...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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n/an/a 390n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442732
PNG
(CHEMBL2442697)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccc(NC(=O)CCCCCC(=O)NO)cc2)c2cc3OCOc3cc12
Show InChI InChI=1S/C34H37N3O10/c1-43-26-12-18(13-27(44-2)33(26)40)30-21-14-24-25(47-17-46-24)15-22(21)32(23-16-45-34(41)31(23)30)36-20-10-8-19(9-11-20)35-28(38)6-4-3-5-7-29(39)37-42/h8-15,23,30-32,36,40,42H,3-7,16-17H2,1-2H3,(H,35,38)(H,37,39)/t23-,30+,31-,32+/m0/s1
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n/an/a 520n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442729
PNG
(CHEMBL2442789)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2cccc(NC(=O)CCCCCC(=O)NO)c2)c2cc3OCOc3cc12
Show InChI InChI=1S/C34H37N3O10/c1-43-26-11-18(12-27(44-2)33(26)40)30-21-14-24-25(47-17-46-24)15-22(21)32(23-16-45-34(41)31(23)30)36-20-8-6-7-19(13-20)35-28(38)9-4-3-5-10-29(39)37-42/h6-8,11-15,23,30-32,36,40,42H,3-5,9-10,16-17H2,1-2H3,(H,35,38)(H,37,39)/t23-,30+,31-,32+/m0/s1
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n/an/a 590n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50299744
PNG
((4aS,6aS,6bR,8aR,15aR,15bR,17bS)-2,2,6a,6b,9,9,15a...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C36H49NO2/c1-31(2)16-18-36(30(38)39)19-17-34(6)24(25(36)21-31)12-13-28-33(5)20-23-22-10-8-9-11-26(22)37-29(23)32(3,4)27(33)14-15-35(28,34)7/h8-12,25,27-28,37H,13-21H2,1-7H3,(H,38,39)/t25-,27-,28+,33-,34+,35+,36-/m0/s1
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n/an/a 610n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human PTP 1B


Bioorg Med Chem Lett 19: 6618-22 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.017
BindingDB Entry DOI: 10.7270/Q2BR8S8F
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50299743
PNG
((4aS,6aS,6bR,8aR,13aR,13bR,15bS)-2,2,6a,6b,9,9,13a...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(C(=O)c7cccnc7)c6C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C37H49N3O3/c1-32(2)14-16-37(31(42)43)17-15-35(6)25(26(37)20-32)10-11-28-34(5)19-24-22-39-40(30(41)23-9-8-18-38-21-23)29(24)33(3,4)27(34)12-13-36(28,35)7/h8-10,18,21-22,26-28H,11-17,19-20H2,1-7H3,(H,42,43)/t26-,27-,28+,34-,35+,36+,37-/m0/s1
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n/an/a 640n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human PTP 1B


Bioorg Med Chem Lett 19: 6618-22 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.017
BindingDB Entry DOI: 10.7270/Q2BR8S8F
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50349514
PNG
(CHEMBL1808673)
Show SMILES ONC(=O)\C=C\C=C\CC\C=C\c1ccc2OCOc2c1
Show InChI InChI=1S/C16H17NO4/c18-16(17-19)8-6-4-2-1-3-5-7-13-9-10-14-15(11-13)21-12-20-14/h2,4-11,19H,1,3,12H2,(H,17,18)/b4-2+,7-5+,8-6+
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n/an/a 730n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate by f...


Bioorg Med Chem Lett 21: 4844-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.046
BindingDB Entry DOI: 10.7270/Q2WM1DR3
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50349514
PNG
(CHEMBL1808673)
Show SMILES ONC(=O)\C=C\C=C\CC\C=C\c1ccc2OCOc2c1
Show InChI InChI=1S/C16H17NO4/c18-16(17-19)8-6-4-2-1-3-5-7-13-9-10-14-15(11-13)21-12-20-14/h2,4-11,19H,1,3,12H2,(H,17,18)/b4-2+,7-5+,8-6+
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n/an/a 730n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys(epsilon-acetyl)-AMC as substrate by fluoresc...


Bioorg Med Chem Lett 21: 4844-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.046
BindingDB Entry DOI: 10.7270/Q2WM1DR3
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50349514
PNG
(CHEMBL1808673)
Show SMILES ONC(=O)\C=C\C=C\CC\C=C\c1ccc2OCOc2c1
Show InChI InChI=1S/C16H17NO4/c18-16(17-19)8-6-4-2-1-3-5-7-13-9-10-14-15(11-13)21-12-20-14/h2,4-11,19H,1,3,12H2,(H,17,18)/b4-2+,7-5+,8-6+
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n/an/a 760n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate by f...


Bioorg Med Chem Lett 21: 4844-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.046
BindingDB Entry DOI: 10.7270/Q2WM1DR3
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442726
PNG
(CHEMBL2442792)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2cccc(OCCCC(=O)NO)c2)c2cc3OCOc3cc12
Show InChI InChI=1S/C31H32N2O10/c1-38-24-9-16(10-25(39-2)30(24)35)27-19-12-22-23(43-15-42-22)13-20(19)29(21-14-41-31(36)28(21)27)32-17-5-3-6-18(11-17)40-8-4-7-26(34)33-37/h3,5-6,9-13,21,27-29,32,35,37H,4,7-8,14-15H2,1-2H3,(H,33,34)/t21-,27+,28-,29+/m0/s1
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n/an/a 767n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50299745
PNG
((4aS,6aS,6bR,8aR,13aR,13bR,15bS)-10-isonicotinoyl-...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(C(=O)c7ccncc7)c6C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C37H49N3O3/c1-32(2)14-16-37(31(42)43)17-15-35(6)25(26(37)21-32)8-9-28-34(5)20-24-22-39-40(30(41)23-11-18-38-19-12-23)29(24)33(3,4)27(34)10-13-36(28,35)7/h8,11-12,18-19,22,26-28H,9-10,13-17,20-21H2,1-7H3,(H,42,43)/t26-,27-,28+,34-,35+,36+,37-/m0/s1
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n/an/a 810n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human PTP 1B


Bioorg Med Chem Lett 19: 6618-22 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.017
BindingDB Entry DOI: 10.7270/Q2BR8S8F
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50434531
PNG
(CHEMBL2385954)
Show SMILES COc1cc2CC[C@H](NC(=O)CCCCC(=O)NO)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Show InChI InChI=1S/C26H32N2O8/c1-33-20-12-10-16-17(14-19(20)29)18(27-22(30)7-5-6-8-23(31)28-32)11-9-15-13-21(34-2)25(35-3)26(36-4)24(15)16/h10,12-14,18,32H,5-9,11H2,1-4H3,(H,27,30)(H,28,31)/t18-/m0/s1
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n/an/a 830n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys(-acetyl)-AMC as substrate after 24 hrs by fluorescence ass...


Bioorg Med Chem 21: 3240-4 (2013)


Article DOI: 10.1016/j.bmc.2013.03.049
BindingDB Entry DOI: 10.7270/Q2QC04XP
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442722
PNG
(CHEMBL2442796)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccccc2OCCCCC(=O)NO)c2cc3OCOc3cc12
Show InChI InChI=1S/C32H34N2O10/c1-39-25-11-17(12-26(40-2)31(25)36)28-18-13-23-24(44-16-43-23)14-19(18)30(20-15-42-32(37)29(20)28)33-21-7-3-4-8-22(21)41-10-6-5-9-27(35)34-38/h3-4,7-8,11-14,20,28-30,33,36,38H,5-6,9-10,15-16H2,1-2H3,(H,34,35)/t20-,28+,29-,30+/m0/s1
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n/an/a 899n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50434530
PNG
(CHEMBL2385955)
Show SMILES COc1cc2CC[C@H](NC(=O)CCCCCC(=O)NO)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Show InChI InChI=1S/C27H34N2O8/c1-34-21-13-11-17-18(15-20(21)30)19(28-23(31)8-6-5-7-9-24(32)29-33)12-10-16-14-22(35-2)26(36-3)27(37-4)25(16)17/h11,13-15,19,33H,5-10,12H2,1-4H3,(H,28,31)(H,29,32)/t19-/m0/s1
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n/an/a 1.03E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys(-acetyl)-AMC as substrate after 24 hrs by fluorescence ass...


Bioorg Med Chem 21: 3240-4 (2013)


Article DOI: 10.1016/j.bmc.2013.03.049
BindingDB Entry DOI: 10.7270/Q2QC04XP
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50434533
PNG
(CHEMBL2385957)
Show SMILES COc1cc2CC[C@H](NC(=O)CCC(=O)NO)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Show InChI InChI=1S/C24H28N2O8/c1-31-18-8-6-14-15(12-17(18)27)16(25-20(28)9-10-21(29)26-30)7-5-13-11-19(32-2)23(33-3)24(34-4)22(13)14/h6,8,11-12,16,30H,5,7,9-10H2,1-4H3,(H,25,28)(H,26,29)/t16-/m0/s1
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n/an/a 1.36E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys(-acetyl)-AMC as substrate after 24 hrs by fluorescence ass...


Bioorg Med Chem 21: 3240-4 (2013)


Article DOI: 10.1016/j.bmc.2013.03.049
BindingDB Entry DOI: 10.7270/Q2QC04XP
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50299741
PNG
((4aS,6aS,6bR,8aR,13aR,13bR,15bS)-2,2,6a,6b,9,9,13a...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(c6C(C)(C)[C@@H]5CC[C@@]34C)-c3ccccc3)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C37H50N2O2/c1-32(2)17-19-37(31(40)41)20-18-35(6)26(27(37)22-32)13-14-29-34(5)21-24-23-38-39(25-11-9-8-10-12-25)30(24)33(3,4)28(34)15-16-36(29,35)7/h8-13,23,27-29H,14-22H2,1-7H3,(H,40,41)/t27-,28-,29+,34-,35+,36+,37-/m0/s1
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n/an/a 1.39E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human PTP 1B


Bioorg Med Chem Lett 19: 6618-22 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.017
BindingDB Entry DOI: 10.7270/Q2BR8S8F
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50299738
PNG
((4aS,6aS,6bR,8aR,16aR,16bR,18bS)-2,2,6a,6b,9,9,16a...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C36H48N2O2/c1-31(2)16-18-36(30(39)40)19-17-34(6)22(23(36)20-31)12-13-28-33(5)21-26-29(38-25-11-9-8-10-24(25)37-26)32(3,4)27(33)14-15-35(28,34)7/h8-12,23,27-28H,13-21H2,1-7H3,(H,39,40)/t23-,27-,28+,33-,34+,35+,36-/m0/s1
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n/an/a 1.43E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human PTP 1B


Bioorg Med Chem Lett 19: 6618-22 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.017
BindingDB Entry DOI: 10.7270/Q2BR8S8F
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50442725
PNG
(CHEMBL2442793)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](Nc2ccccc2OCCCC(=O)NO)c2cc3OCOc3cc12
Show InChI InChI=1S/C31H32N2O10/c1-38-24-10-16(11-25(39-2)30(24)35)27-17-12-22-23(43-15-42-22)13-18(17)29(19-14-41-31(36)28(19)27)32-20-6-3-4-7-21(20)40-9-5-8-26(34)33-37/h3-4,6-7,10-13,19,27-29,32,35,37H,5,8-9,14-15H2,1-2H3,(H,33,34)/t19-,27+,28-,29+/m0/s1
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n/an/a 1.44E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Bioorg Med Chem 21: 6981-95 (2013)


Article DOI: 10.1016/j.bmc.2013.09.023
BindingDB Entry DOI: 10.7270/Q2CC124T
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50079475
PNG
(CHEMBL3417214)
Show SMILES COc1cc2CC[C@H](NCc3ccc(cc3)C(=O)Nc3cc(ccc3N)-c3cccs3)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Show InChI InChI=1S/C38H37N3O6S/c1-44-32-16-13-26-27(20-31(32)42)29(15-12-25-19-33(45-2)36(46-3)37(47-4)35(25)26)40-21-22-7-9-23(10-8-22)38(43)41-30-18-24(11-14-28(30)39)34-6-5-17-48-34/h5-11,13-14,16-20,29,40H,12,15,21,39H2,1-4H3,(H,41,43)/t29-/m0/s1
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Article
PubMed
n/an/a 1.47E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50299746
PNG
((4aS,6aS,6bR,8aR,13aR,13bR,15bS)-10-acetyl-2,2,6a,...)
Show SMILES CC(=O)n1ncc2C[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C(C)(C)c12
Show InChI InChI=1S/C33H48N2O3/c1-20(36)35-26-21(19-34-35)17-30(6)24(29(26,4)5)11-12-32(8)25(30)10-9-22-23-18-28(2,3)13-15-33(23,27(37)38)16-14-31(22,32)7/h9,19,23-25H,10-18H2,1-8H3,(H,37,38)/t23-,24-,25+,30-,31+,32+,33-/m0/s1
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MMDB

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Article
PubMed
n/an/a 1.48E+3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human PTP 1B


Bioorg Med Chem Lett 19: 6618-22 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.017
BindingDB Entry DOI: 10.7270/Q2BR8S8F
More data for this
Ligand-Target Pair
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