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Compile Data Set for Download or QSAR

Found 29 hits with Last Name = 'fang nee' and Initial = 'ah'   
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 6


(Homo sapiens (Human))
BDBM50504583
PNG
(CHEMBL4444554)
Show SMILES COc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
Show InChI InChI=1S/C36H45N7O5/c1-47-31-22-29-30(23-32(31)48-2)40-36(41-35(29)38-28-18-20-43(21-19-28)24-25-10-6-5-7-11-25)39-27-16-14-26(15-17-27)37-33(44)12-8-3-4-9-13-34(45)42-46/h5-7,10-11,14-17,22-23,28,46H,3-4,8-9,12-13,18-21,24H2,1-2H3,(H,37,44)(H,42,45)(H2,38,39,40,41)
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n/an/a<0.5n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50504581
PNG
(CHEMBL4554522)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/a 2.60n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50504582
PNG
(CHEMBL4438378)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3n2)cc1
Show InChI InChI=1S/C32H39N7O3S/c40-28(10-6-1-2-7-11-29(41)38-42)33-24-12-14-25(15-13-24)35-32-36-27-18-21-43-30(27)31(37-32)34-26-16-19-39(20-17-26)22-23-8-4-3-5-9-23/h3-5,8-9,12-15,18,21,26,42H,1-2,6-7,10-11,16-17,19-20,22H2,(H,33,40)(H,38,41)(H2,34,35,36,37)
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n/an/a 5.90n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50504580
PNG
(CHEMBL4551593)
Show SMILES COc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccc(F)cc4)CC3)c2cc1OC
Show InChI InChI=1S/C36H44FN7O5/c1-48-31-21-29-30(22-32(31)49-2)41-36(42-35(29)39-28-17-19-44(20-18-28)23-24-9-11-25(37)12-10-24)40-27-15-13-26(14-16-27)38-33(45)7-5-3-4-6-8-34(46)43-47/h9-16,21-22,28,47H,3-8,17-20,23H2,1-2H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/a 8n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50504584
PNG
(CHEMBL4461884)
Show SMILES COc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccccc4Cl)CC3)c2cc1OC
Show InChI InChI=1S/C36H44ClN7O5/c1-48-31-21-28-30(22-32(31)49-2)41-36(42-35(28)39-27-17-19-44(20-18-27)23-24-9-7-8-10-29(24)37)40-26-15-13-25(14-16-26)38-33(45)11-5-3-4-6-12-34(46)43-47/h7-10,13-16,21-22,27,47H,3-6,11-12,17-20,23H2,1-2H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/a 9.10n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50353128
PNG
(CHEMBL1231795)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1
Show InChI InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)
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n/an/a<15n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin)


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(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 20n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50353128
PNG
(CHEMBL1231795)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1
Show InChI InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)
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n/an/a 30n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human G9a using core histone H3 as substrate incubated for 1 hr in presence of [3H]-SAM by filter binding method


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50504581
PNG
(CHEMBL4554522)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/a 34n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC3 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50504579
PNG
(CHEMBL4572459)
Show SMILES COc1cc2nc(nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC)N1CCN(CC1)C(=O)CCCCCCC(=O)NO
Show InChI InChI=1S/C34H47N7O5/c1-45-29-22-27-28(23-30(29)46-2)36-34(37-33(27)35-26-14-16-39(17-15-26)24-25-10-6-5-7-11-25)41-20-18-40(19-21-41)32(43)13-9-4-3-8-12-31(42)38-44/h5-7,10-11,22-23,26,44H,3-4,8-9,12-21,24H2,1-2H3,(H,38,42)(H,35,36,37)
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n/an/a 36n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50300028
PNG
(CHEMBL569864 | N-(1-benzylpiperidin-4-yl)-6,7-dime...)
Show SMILES COc1cc2nc(nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC)N1CCCN(C)CC1
Show InChI InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)
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n/an/a 180n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin)


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50504582
PNG
(CHEMBL4438378)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3n2)cc1
Show InChI InChI=1S/C32H39N7O3S/c40-28(10-6-1-2-7-11-29(41)38-42)33-24-12-14-25(15-13-24)35-32-36-27-18-21-43-30(27)31(37-32)34-26-16-19-39(20-17-26)22-23-8-4-3-5-9-23/h3-5,8-9,12-15,18,21,26,42H,1-2,6-7,10-11,16-17,19-20,22H2,(H,33,40)(H,38,41)(H2,34,35,36,37)
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n/an/a 233n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
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 306n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50504581
PNG
(CHEMBL4554522)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/a 896n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50504583
PNG
(CHEMBL4444554)
Show SMILES COc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
Show InChI InChI=1S/C36H45N7O5/c1-47-31-22-29-30(23-32(31)48-2)40-36(41-35(29)38-28-18-20-43(21-19-28)24-25-10-6-5-7-11-25)39-27-16-14-26(15-17-27)37-33(44)12-8-3-4-9-13-34(45)42-46/h5-7,10-11,14-17,22-23,28,46H,3-4,8-9,12-13,18-21,24H2,1-2H3,(H,37,44)(H,42,45)(H2,38,39,40,41)
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n/an/a 1.03E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50504581
PNG
(CHEMBL4554522)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/a 1.13E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC2 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50504581
PNG
(CHEMBL4554522)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/a 1.26E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8 using Arg-His-Lys (Ac)-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50504581
PNG
(CHEMBL4554522)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/a 1.81E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC11 using Acetyl-Lys (trifluoroacetyl)-AMC) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50300028
PNG
(CHEMBL569864 | N-(1-benzylpiperidin-4-yl)-6,7-dime...)
Show SMILES COc1cc2nc(nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC)N1CCCN(C)CC1
Show InChI InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)
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n/an/a 2.00E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human G9a using core histone H3 as substrate incubated for 1 hr in presence of [3H]-SAM by filter binding method


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50504580
PNG
(CHEMBL4551593)
Show SMILES COc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccc(F)cc4)CC3)c2cc1OC
Show InChI InChI=1S/C36H44FN7O5/c1-48-31-21-29-30(22-32(31)49-2)41-36(42-35(29)39-28-17-19-44(20-18-28)23-24-9-11-25(37)12-10-24)40-27-15-13-26(14-16-27)38-33(45)7-5-3-4-6-8-34(46)43-47/h9-16,21-22,28,47H,3-8,17-20,23H2,1-2H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/a 2.15E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Polyamine deacetylase HDAC10


(Homo sapiens (Human))
BDBM50504581
PNG
(CHEMBL4554522)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/a 2.69E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC10 using Acetyl-Lys (trifluoroacetyl)-AMC) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50504579
PNG
(CHEMBL4572459)
Show SMILES COc1cc2nc(nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC)N1CCN(CC1)C(=O)CCCCCCC(=O)NO
Show InChI InChI=1S/C34H47N7O5/c1-45-29-22-27-28(23-30(29)46-2)36-34(37-33(27)35-26-14-16-39(17-15-26)24-25-10-6-5-7-11-25)41-20-18-40(19-21-41)32(43)13-9-4-3-8-12-31(42)38-44/h5-7,10-11,22-23,26,44H,3-4,8-9,12-21,24H2,1-2H3,(H,38,42)(H,35,36,37)
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n/an/a 3.08E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50504584
PNG
(CHEMBL4461884)
Show SMILES COc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccccc4Cl)CC3)c2cc1OC
Show InChI InChI=1S/C36H44ClN7O5/c1-48-31-21-28-30(22-32(31)49-2)41-36(42-35(28)39-27-17-19-44(20-18-27)23-24-9-7-8-10-29(24)37)40-26-15-13-25(14-16-26)38-33(45)11-5-3-4-6-12-34(46)43-47/h7-10,13-16,21-22,27,47H,3-6,11-12,17-20,23H2,1-2H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/a 3.37E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1


(Homo sapiens (Human))
BDBM50504581
PNG
(CHEMBL4554522)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/a 1.40E+4n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human DNMT1 using Poly(dI-dC) as substrate incubated for 1 hr in presence of [3H]-SAM by filter binding method


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3A


(Homo sapiens (Human))
BDBM50504581
PNG
(CHEMBL4554522)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/a 7.40E+4n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human DNMT3a using lambda DNA as substrate incubated for 1 hr in presence of [3H]-SAM by filter binding method


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50504581
PNG
(CHEMBL4554522)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/an/an/a 1.42E+5n/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human G9a using core histone H3 (1 to 21 residues) as substrate incubated for 1 hr in presence of [3H]-SAM by filter binding method


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 1/2/3


(Homo sapiens (Human))
BDBM50504581
PNG
(CHEMBL4554522)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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n/an/an/an/a 7.50E+3n/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/2/3 in human KMS-12-BM cells assessed as increase in Ac-H3 level incubated for 24 hrs by Western blot analysis


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair