Compile Data Set for Download or QSAR
Found 22 Enz. Inhib. hit(s) with all data for entry = 50015345
TargetHistone deacetylase 3(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50048864(CHEMBL3310505)
Show SMILES C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17+,19+,20-/m0/s1
Affinity DataIC50: 0.900nMAssay Description:Inhibition of HDAC3 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopyMore data for this Ligand-Target Pair
TargetHistone deacetylase 1(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50048864(CHEMBL3310505)
Show SMILES C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17+,19+,20-/m0/s1
Affinity DataIC50: 1.40nMAssay Description:Inhibition of HDAC1 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopyMore data for this Ligand-Target Pair
TargetHistone deacetylase 2(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50048864(CHEMBL3310505)
Show SMILES C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17+,19+,20-/m0/s1
Affinity DataIC50: 4.70nMAssay Description:Inhibition of HDAC2 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopyMore data for this Ligand-Target Pair
TargetHistone deacetylase 8(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50048864(CHEMBL3310505)
Show SMILES C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17+,19+,20-/m0/s1
Affinity DataIC50: 10nMAssay Description:Inhibition of HDAC8 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopyMore data for this Ligand-Target Pair
TargetHistone deacetylase 6(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50048864(CHEMBL3310505)
Show SMILES C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17+,19+,20-/m0/s1
Affinity DataIC50: 180nMAssay Description:Inhibition of HDAC6 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopyMore data for this Ligand-Target Pair
TargetHistone deacetylase 3(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585748(CHEMBL5086240)
Show SMILES CC(C)(C)OC(=O)CC(O)\C=C\CCSSCC\C=C\C(O)CC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H38O6S2/c1-21(2,3)27-19(25)15-17(23)11-7-9-13-29-30-14-10-8-12-18(24)16-20(26)28-22(4,5)6/h7-8,11-12,17-18,23-24H,9-10,13-16H2,1-6H3/b11-7+,12-8+
Affinity DataIC50: 8.00E+3nMAssay Description:Inhibition of HDAC3 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopyMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 1(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585748(CHEMBL5086240)
Show SMILES CC(C)(C)OC(=O)CC(O)\C=C\CCSSCC\C=C\C(O)CC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H38O6S2/c1-21(2,3)27-19(25)15-17(23)11-7-9-13-29-30-14-10-8-12-18(24)16-20(26)28-22(4,5)6/h7-8,11-12,17-18,23-24H,9-10,13-16H2,1-6H3/b11-7+,12-8+
Affinity DataIC50: 8.70E+3nMAssay Description:Inhibition of HDAC1 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopyMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 2(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585748(CHEMBL5086240)
Show SMILES CC(C)(C)OC(=O)CC(O)\C=C\CCSSCC\C=C\C(O)CC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H38O6S2/c1-21(2,3)27-19(25)15-17(23)11-7-9-13-29-30-14-10-8-12-18(24)16-20(26)28-22(4,5)6/h7-8,11-12,17-18,23-24H,9-10,13-16H2,1-6H3/b11-7+,12-8+
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of recombinant human full-length HDAC2 preincubated for 20 mins with DTT followed by enzyme addition and measured after 10 mins by Glo-lum...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 2(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585748(CHEMBL5086240)
Show SMILES CC(C)(C)OC(=O)CC(O)\C=C\CCSSCC\C=C\C(O)CC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H38O6S2/c1-21(2,3)27-19(25)15-17(23)11-7-9-13-29-30-14-10-8-12-18(24)16-20(26)28-22(4,5)6/h7-8,11-12,17-18,23-24H,9-10,13-16H2,1-6H3/b11-7+,12-8+
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of HDAC2 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopyMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 2(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585743(CHEMBL5087342)
Show SMILES CCCC[C@@H](NC(=O)CC(O)\C=C\CCSSCC\C=C\C(O)CC(=O)N[C@H](CCCC)C(O)=O)C(O)=O
Show InChI InChI=1S/C26H44N2O8S2/c1-3-5-13-21(25(33)34)27-23(31)17-19(29)11-7-9-15-37-38-16-10-8-12-20(30)18-24(32)28-22(26(35)36)14-6-4-2/h7-8,11-12,19-22,29-30H,3-6,9-10,13-18H2,1-2H3,(H,27,31)(H,28,32)(H,33,34)(H,35,36)/b11-7+,12-8+/t19?,20?,21-,22-/m1/s1
Affinity DataIC50: 1.10E+4nMAssay Description:Inhibition of recombinant human full-length HDAC2 preincubated for 20 mins with DTT followed by enzyme addition and measured after 10 mins by Glo-lum...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 8(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585748(CHEMBL5086240)
Show SMILES CC(C)(C)OC(=O)CC(O)\C=C\CCSSCC\C=C\C(O)CC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H38O6S2/c1-21(2,3)27-19(25)15-17(23)11-7-9-13-29-30-14-10-8-12-18(24)16-20(26)28-22(4,5)6/h7-8,11-12,17-18,23-24H,9-10,13-16H2,1-6H3/b11-7+,12-8+
Affinity DataIC50: 1.10E+4nMAssay Description:Inhibition of HDAC8 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopyMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 6(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585748(CHEMBL5086240)
Show SMILES CC(C)(C)OC(=O)CC(O)\C=C\CCSSCC\C=C\C(O)CC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H38O6S2/c1-21(2,3)27-19(25)15-17(23)11-7-9-13-29-30-14-10-8-12-18(24)16-20(26)28-22(4,5)6/h7-8,11-12,17-18,23-24H,9-10,13-16H2,1-6H3/b11-7+,12-8+
Affinity DataIC50: 1.20E+4nMAssay Description:Inhibition of HDAC6 in human DU-145 cells assessed as increase in histone H3 acetylation after 24 hrs by immunofluorescence microscopyMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 2(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585744(CHEMBL5081652)
Show SMILES CCCC[C@@H](NC(=O)CC(O)\C=C\CCSSCC\C=C\C(O)CC(=O)N[C@H](CCCC)C(=O)OC)C(=O)OC
Show InChI InChI=1S/C28H48N2O8S2/c1-5-7-15-23(27(35)37-3)29-25(33)19-21(31)13-9-11-17-39-40-18-12-10-14-22(32)20-26(34)30-24(16-8-6-2)28(36)38-4/h9-10,13-14,21-24,31-32H,5-8,11-12,15-20H2,1-4H3,(H,29,33)(H,30,34)/b13-9+,14-10+/t21?,22?,23-,24-/m1/s1
Affinity DataIC50: 1.70E+4nMAssay Description:Inhibition of recombinant human full-length HDAC2 preincubated for 20 mins with DTT followed by enzyme addition and measured after 10 mins by Glo-lum...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 2(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585746(CHEMBL5085306)
Show SMILES CC(C)(C)NC(=O)CC(O)\C=C\CCSSCC\C=C\C(O)CC(=O)NC(C)(C)C
Show InChI InChI=1S/C22H40N2O4S2/c1-21(2,3)23-19(27)15-17(25)11-7-9-13-29-30-14-10-8-12-18(26)16-20(28)24-22(4,5)6/h7-8,11-12,17-18,25-26H,9-10,13-16H2,1-6H3,(H,23,27)(H,24,28)/b11-7+,12-8+
Affinity DataIC50: 1.80E+4nMAssay Description:Inhibition of recombinant human full-length HDAC2 preincubated for 20 mins with DTT followed by enzyme addition and measured after 10 mins by Glo-lum...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 2(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585745(CHEMBL5084611)
Show SMILES OC(CC(=O)Nc1ccccc1)\C=C\CCSSCC\C=C\C(O)CC(=O)Nc1ccccc1
Show InChI InChI=1S/C26H32N2O4S2/c29-23(19-25(31)27-21-11-3-1-4-12-21)15-7-9-17-33-34-18-10-8-16-24(30)20-26(32)28-22-13-5-2-6-14-22/h1-8,11-16,23-24,29-30H,9-10,17-20H2,(H,27,31)(H,28,32)/b15-7+,16-8+
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of recombinant human full-length HDAC2 preincubated for 20 mins with DTT followed by enzyme addition and measured after 10 mins by Glo-lum...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 2(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585747(CHEMBL5074871)
Show SMILES OC(CC(O)=O)\C=C\CCSSCC\C=C\C(O)CC(O)=O
Show InChI InChI=1S/C14H22O6S2/c15-11(9-13(17)18)5-1-3-7-21-22-8-4-2-6-12(16)10-14(19)20/h1-2,5-6,11-12,15-16H,3-4,7-10H2,(H,17,18)(H,19,20)/b5-1+,6-2+
Affinity DataIC50: 2.80E+4nMAssay Description:Inhibition of recombinant human full-length HDAC2 preincubated for 20 mins with DTT followed by enzyme addition and measured after 10 mins by Glo-lum...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 2(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585748(CHEMBL5086240)
Show SMILES CC(C)(C)OC(=O)CC(O)\C=C\CCSSCC\C=C\C(O)CC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H38O6S2/c1-21(2,3)27-19(25)15-17(23)11-7-9-13-29-30-14-10-8-12-18(24)16-20(26)28-22(4,5)6/h7-8,11-12,17-18,23-24H,9-10,13-16H2,1-6H3/b11-7+,12-8+
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of recombinant human full-length HDAC2 incubated for 10 mins by Glo-luminescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 2(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585746(CHEMBL5085306)
Show SMILES CC(C)(C)NC(=O)CC(O)\C=C\CCSSCC\C=C\C(O)CC(=O)NC(C)(C)C
Show InChI InChI=1S/C22H40N2O4S2/c1-21(2,3)23-19(27)15-17(25)11-7-9-13-29-30-14-10-8-12-18(26)16-20(28)24-22(4,5)6/h7-8,11-12,17-18,25-26H,9-10,13-16H2,1-6H3,(H,23,27)(H,24,28)/b11-7+,12-8+
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of recombinant human full-length HDAC2 incubated for 10 mins by Glo-luminescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 2(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585745(CHEMBL5084611)
Show SMILES OC(CC(=O)Nc1ccccc1)\C=C\CCSSCC\C=C\C(O)CC(=O)Nc1ccccc1
Show InChI InChI=1S/C26H32N2O4S2/c29-23(19-25(31)27-21-11-3-1-4-12-21)15-7-9-17-33-34-18-10-8-16-24(30)20-26(32)28-22-13-5-2-6-14-22/h1-8,11-16,23-24,29-30H,9-10,17-20H2,(H,27,31)(H,28,32)/b15-7+,16-8+
Affinity DataIC50: 1.05E+5nMAssay Description:Inhibition of recombinant human full-length HDAC2 incubated for 10 mins by Glo-luminescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 2(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585747(CHEMBL5074871)
Show SMILES OC(CC(O)=O)\C=C\CCSSCC\C=C\C(O)CC(O)=O
Show InChI InChI=1S/C14H22O6S2/c15-11(9-13(17)18)5-1-3-7-21-22-8-4-2-6-12(16)10-14(19)20/h1-2,5-6,11-12,15-16H,3-4,7-10H2,(H,17,18)(H,19,20)/b5-1+,6-2+
Affinity DataIC50: 1.40E+5nMAssay Description:Inhibition of recombinant human full-length HDAC2 incubated for 10 mins by Glo-luminescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 2(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585743(CHEMBL5087342)
Show SMILES CCCC[C@@H](NC(=O)CC(O)\C=C\CCSSCC\C=C\C(O)CC(=O)N[C@H](CCCC)C(O)=O)C(O)=O
Show InChI InChI=1S/C26H44N2O8S2/c1-3-5-13-21(25(33)34)27-23(31)17-19(29)11-7-9-15-37-38-16-10-8-12-20(30)18-24(32)28-22(26(35)36)14-6-4-2/h7-8,11-12,19-22,29-30H,3-6,9-10,13-18H2,1-2H3,(H,27,31)(H,28,32)(H,33,34)(H,35,36)/b11-7+,12-8+/t19?,20?,21-,22-/m1/s1
Affinity DataIC50: 1.40E+5nMAssay Description:Inhibition of recombinant human full-length HDAC2 incubated for 10 mins by Glo-luminescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistone deacetylase 2(Homo sapiens (Human))
University of Wisconsin-Milwaukee

Curated by ChEMBL
LigandPNGBDBM50585744(CHEMBL5081652)
Show SMILES CCCC[C@@H](NC(=O)CC(O)\C=C\CCSSCC\C=C\C(O)CC(=O)N[C@H](CCCC)C(=O)OC)C(=O)OC
Show InChI InChI=1S/C28H48N2O8S2/c1-5-7-15-23(27(35)37-3)29-25(33)19-21(31)13-9-11-17-39-40-18-12-10-14-22(32)20-26(34)30-24(16-8-6-2)28(36)38-4/h9-10,13-14,21-24,31-32H,5-8,11-12,15-20H2,1-4H3,(H,29,33)(H,30,34)/b13-9+,14-10+/t21?,22?,23-,24-/m1/s1
Affinity DataIC50: 2.80E+5nMAssay Description:Inhibition of recombinant human full-length HDAC2 incubated for 10 mins by Glo-luminescence assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid