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Compile Data Set for Download or QSAR

Found 36 hits from BioFocus   
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
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50161830
PNG
(CHEMBL3793439)
Show SMILES ONC(=O)[C@]1(F)[C@@H]([C@H]1c1ccc(cc1)-c1cnco1)c1ccccc1
Show InChI InChI=1S/C19H15FN2O3/c20-19(18(23)22-24)16(13-4-2-1-3-5-13)17(19)14-8-6-12(7-9-14)15-10-21-11-25-15/h1-11,16-17,24H,(H,22,23)/t16-,17-,19+/m1/s1
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BioFocus

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate


ACS Med Chem Lett 7: 34-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00302
BindingDB Entry DOI: 10.7270/Q22Z17DJ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50160874
PNG
(CHEMBL3794485 | US9505736, (1S,2S,3S)-2-(4-(5- (Di...)
Show SMILES ONC(=O)[C@]1(F)[C@@H]([C@H]1c1ccc(cc1)-c1ncc(OC(F)F)cn1)c1ccccc1
Show InChI InChI=1S/C21H16F3N3O3/c22-20(23)30-15-10-25-18(26-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)21(17,24)19(28)27-29/h1-11,16-17,20,29H,(H,27,28)/t16-,17-,21+/m1/s1
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BioFocus

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate


ACS Med Chem Lett 7: 34-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00302
BindingDB Entry DOI: 10.7270/Q22Z17DJ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50161831
PNG
(CHEMBL3793932 | US9505736, (1S,2S,3S)-1-Fluoro-N-h...)
Show SMILES ONC(=O)[C@]1(F)[C@@H]([C@H]1c1ccc(cc1)-c1nccc(n1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C21H15F4N3O2/c22-20(19(29)28-30)16(12-4-2-1-3-5-12)17(20)13-6-8-14(9-7-13)18-26-11-10-15(27-18)21(23,24)25/h1-11,16-17,30H,(H,28,29)/t16-,17-,20+/m1/s1
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BioFocus

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate


ACS Med Chem Lett 7: 34-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00302
BindingDB Entry DOI: 10.7270/Q22Z17DJ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50161829
PNG
(CHEMBL3794140)
Show SMILES ONC(=O)[C@]1(F)[C@@H]([C@H]1c1ccc(cc1)-c1ncc(Cl)cn1)c1ccccc1
Show InChI InChI=1S/C20H15ClFN3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1
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BioFocus

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate


ACS Med Chem Lett 7: 34-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00302
BindingDB Entry DOI: 10.7270/Q22Z17DJ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50155804
PNG
(CHEMBL3793569)
Show SMILES Cc1cnc(nc1)-c1ccc(cc1)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C)C(=O)NO
Show InChI InChI=1S/C22H21N3O2/c1-14-12-23-20(24-13-14)17-10-8-16(9-11-17)19-18(15-6-4-3-5-7-15)22(19,2)21(26)25-27/h3-13,18-19,27H,1-2H3,(H,25,26)/t18-,19-,22-/m1/s1
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BioFocus

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate


ACS Med Chem Lett 7: 34-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00302
BindingDB Entry DOI: 10.7270/Q22Z17DJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50446472
PNG
(CHEMBL3110021)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)-c1cnco1)c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c22-19(21-23)18-16(13-4-2-1-3-5-13)17(18)14-8-6-12(7-9-14)15-10-20-11-24-15/h1-11,16-18,23H,(H,21,22)/t16-,17-,18-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50160875
PNG
(CHEMBL3794334)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)-c1nccc(n1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C21H16F3N3O2/c22-21(23,24)15-10-11-25-19(26-15)14-8-6-13(7-9-14)17-16(18(17)20(28)27-29)12-4-2-1-3-5-12/h1-11,16-18,29H,(H,27,28)/t16-,17-,18-/m1/s1
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BioFocus

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate


ACS Med Chem Lett 7: 34-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00302
BindingDB Entry DOI: 10.7270/Q22Z17DJ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50155803
PNG
(CHEMBL3793455 | US9505736, (1S,2S,3S)-1-Chloro-N-h...)
Show SMILES Cc1cnc(nc1)-c1ccc(cc1)[C@@H]1[C@@H](c2ccccc2)[C@@]1(Cl)C(=O)NO
Show InChI InChI=1S/C21H18ClN3O2/c1-13-11-23-19(24-12-13)16-9-7-15(8-10-16)18-17(14-5-3-2-4-6-14)21(18,22)20(26)25-27/h2-12,17-18,27H,1H3,(H,25,26)/t17-,18-,21+/m1/s1
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BioFocus

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate


ACS Med Chem Lett 7: 34-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00302
BindingDB Entry DOI: 10.7270/Q22Z17DJ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50160873
PNG
(CHEMBL3794544)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)-c1ncc(Cl)cn1)c1ccccc1
Show InChI InChI=1S/C20H16ClN3O2/c21-15-10-22-19(23-11-15)14-8-6-13(7-9-14)17-16(18(17)20(25)24-26)12-4-2-1-3-5-12/h1-11,16-18,26H,(H,24,25)/t16-,17-,18-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as substrate


ACS Med Chem Lett 7: 34-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00302
BindingDB Entry DOI: 10.7270/Q22Z17DJ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50160874
PNG
(CHEMBL3794485 | US9505736, (1S,2S,3S)-2-(4-(5- (Di...)
Show SMILES ONC(=O)[C@]1(F)[C@@H]([C@H]1c1ccc(cc1)-c1ncc(OC(F)F)cn1)c1ccccc1
Show InChI InChI=1S/C21H16F3N3O3/c22-20(23)30-15-10-25-18(26-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)21(17,24)19(28)27-29/h1-11,16-17,20,29H,(H,27,28)/t16-,17-,21+/m1/s1
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BioFocus

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate


ACS Med Chem Lett 7: 34-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00302
BindingDB Entry DOI: 10.7270/Q22Z17DJ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50155843
PNG
(CHEMBL3793034)
Show SMILES Cc1cnc(nc1)-c1ccc(cc1)[C@H]1[C@@H]([C@@H]1c1ccccc1)C(=O)NO
Show InChI InChI=1S/C21H19N3O2/c1-13-11-22-20(23-12-13)16-9-7-15(8-10-16)18-17(19(18)21(25)24-26)14-5-3-2-4-6-14/h2-12,17-19,26H,1H3,(H,24,25)/t17-,18-,19-/m1/s1
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BioFocus

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate


ACS Med Chem Lett 7: 34-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00302
BindingDB Entry DOI: 10.7270/Q22Z17DJ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50161829
PNG
(CHEMBL3794140)
Show SMILES ONC(=O)[C@]1(F)[C@@H]([C@H]1c1ccc(cc1)-c1ncc(Cl)cn1)c1ccccc1
Show InChI InChI=1S/C20H15ClFN3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1
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BioFocus

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate


ACS Med Chem Lett 7: 34-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00302
BindingDB Entry DOI: 10.7270/Q22Z17DJ
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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Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50245989
PNG
(1-(5-(3-((4-(1,3,4-oxadiazol-2-yl)phenoxy)methyl)-...)
Show SMILES FC(F)(F)C(=O)c1ccc(s1)-c1nc(COc2ccc(cc2)-c2nnco2)no1
Show InChI InChI=1S/C17H9F3N4O4S/c18-17(19,20)14(25)11-5-6-12(29-11)16-22-13(24-28-16)7-26-10-3-1-9(2-4-10)15-23-21-8-27-15/h1-6,8H,7H2
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Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50446472
PNG
(CHEMBL3110021)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)-c1cnco1)c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c22-19(21-23)18-16(13-4-2-1-3-5-13)17(18)14-8-6-12(7-9-14)15-10-20-11-24-15/h1-11,16-18,23H,(H,21,22)/t16-,17-,18-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50160873
PNG
(CHEMBL3794544)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)-c1ncc(Cl)cn1)c1ccccc1
Show InChI InChI=1S/C20H16ClN3O2/c21-15-10-22-19(23-11-15)14-8-6-13(7-9-14)17-16(18(17)20(25)24-26)12-4-2-1-3-5-12/h1-11,16-18,26H,(H,24,25)/t16-,17-,18-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate


ACS Med Chem Lett 7: 34-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00302
BindingDB Entry DOI: 10.7270/Q22Z17DJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50446472
PNG
(CHEMBL3110021)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)-c1cnco1)c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c22-19(21-23)18-16(13-4-2-1-3-5-13)17(18)14-8-6-12(7-9-14)15-10-20-11-24-15/h1-11,16-18,23H,(H,21,22)/t16-,17-,18-/m1/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50446474
PNG
(CHEMBL3109980)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1cc(Cl)c2OCCOc2c1)c1ccccc1
Show InChI InChI=1S/C18H16ClNO4/c19-12-8-11(9-13-17(12)24-7-6-23-13)15-14(16(15)18(21)20-22)10-4-2-1-3-5-10/h1-5,8-9,14-16,22H,6-7H2,(H,20,21)/t14-,15-,16-/m1/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50446475
PNG
(CHEMBL3110001)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc2nccnc2c1)c1ccccc1
Show InChI InChI=1S/C18H15N3O2/c22-18(21-23)17-15(11-4-2-1-3-5-11)16(17)12-6-7-13-14(10-12)20-9-8-19-13/h1-10,15-17,23H,(H,21,22)/t15-,16-,17-/m1/s1
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n/an/a 8.90E+3n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50446479
PNG
(CHEMBL3110015)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)-c1ncc(F)cn1)c1ccccc1
Show InChI InChI=1S/C20H16FN3O2/c21-15-10-22-19(23-11-15)14-8-6-13(7-9-14)17-16(18(17)20(25)24-26)12-4-2-1-3-5-12/h1-11,16-18,26H,(H,24,25)/t16-,17-,18-/m1/s1
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n/an/a 9.40E+3n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50446472
PNG
(CHEMBL3110021)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)-c1cnco1)c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c22-19(21-23)18-16(13-4-2-1-3-5-13)17(18)14-8-6-12(7-9-14)15-10-20-11-24-15/h1-11,16-18,23H,(H,21,22)/t16-,17-,18-/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50446473
PNG
(CHEMBL3109983)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc2C(=O)N(CC(F)(F)F)Cc2c1)c1ccccc1
Show InChI InChI=1S/C20H17F3N2O3/c21-20(22,23)10-25-9-13-8-12(6-7-14(13)19(25)27)16-15(17(16)18(26)24-28)11-4-2-1-3-5-11/h1-8,15-17,28H,9-10H2,(H,24,26)/t15-,16-,17-/m1/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50446476
PNG
(CHEMBL3109993)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccnc(c1)C1CC1)c1ccccc1
Show InChI InChI=1S/C18H18N2O2/c21-18(20-22)17-15(12-4-2-1-3-5-12)16(17)13-8-9-19-14(10-13)11-6-7-11/h1-5,8-11,15-17,22H,6-7H2,(H,20,21)/t15-,16-,17-/m1/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50446470
PNG
(CHEMBL3109985)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)-c1cnc(o1)C1CC1)c1ccccc1
Show InChI InChI=1S/C22H20N2O3/c25-21(24-26)20-18(14-4-2-1-3-5-14)19(20)15-8-6-13(7-9-15)17-12-23-22(27-17)16-10-11-16/h1-9,12,16,18-20,26H,10-11H2,(H,24,25)/t18-,19-,20-/m1/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50446477
PNG
(CHEMBL3110023)
Show SMILES Cn1cc(cn1)[C@H]1[C@@H]([C@@H]1c1ccccc1)C(=O)NO
Show InChI InChI=1S/C14H15N3O2/c1-17-8-10(7-15-17)12-11(13(12)14(18)16-19)9-5-3-2-4-6-9/h2-8,11-13,19H,1H3,(H,16,18)/t11-,12-,13-/m1/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50446478
PNG
(CHEMBL3110016)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1cccc(c1)-c1ncc(F)cn1)c1ccccc1
Show InChI InChI=1S/C20H16FN3O2/c21-15-10-22-19(23-11-15)14-8-4-7-13(9-14)17-16(18(17)20(25)24-26)12-5-2-1-3-6-12/h1-11,16-18,26H,(H,24,25)/t16-,17-,18-/m1/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50446480
PNG
(CHEMBL3110005)
Show SMILES ONC(=O)C1[C@@H]([C@H]1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C16H15NO2/c18-16(17-19)15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10,13-15,19H,(H,17,18)/t13-,14-/m1/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50446482
PNG
(CHEMBL3110003)
Show SMILES ONC(=O)C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C14H11NO2/c16-14(15-17)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13,17H,(H,15,16)
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n/an/a 3.90E+4n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50446471
PNG
(CHEMBL3109984)
Show SMILES Cc1ncc(o1)-c1ccc(cc1)[C@H]1[C@@H]([C@@H]1c1ccccc1)C(=O)NO
Show InChI InChI=1S/C20H18N2O3/c1-12-21-11-16(25-12)13-7-9-15(10-8-13)18-17(19(18)20(23)22-24)14-5-3-2-4-6-14/h2-11,17-19,24H,1H3,(H,22,23)/t17-,18-,19-/m1/s1
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n/an/a>3.90E+4n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50446481
PNG
(CHEMBL3110004)
Show SMILES FC(F)(F)c1nc(no1)-c1cccc(c1)C(=O)NCC1(CCOCC1)c1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C25H21F3N4O3S/c26-25(27,28)22-31-20(32-35-22)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)23-30-19(14-36-23)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)
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n/an/a>4.30E+4n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50446470
PNG
(CHEMBL3109985)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)-c1cnc(o1)C1CC1)c1ccccc1
Show InChI InChI=1S/C22H20N2O3/c25-21(24-26)20-18(14-4-2-1-3-5-14)19(20)15-8-6-13(7-9-15)17-12-23-22(27-17)16-10-11-16/h1-9,12,16,18-20,26H,10-11H2,(H,24,25)/t18-,19-,20-/m1/s1
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n/an/a>4.50E+4n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50207561
PNG
(CHEMBL396097 | Class IIa HDAC inhibitor, Compound ...)
Show SMILES ONC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H13NO2/c16-14(15-17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,17H,(H,15,16)
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n/an/a>5.00E+4n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as substrate after 60 mins by fluorescence assay


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50446471
PNG
(CHEMBL3109984)
Show SMILES Cc1ncc(o1)-c1ccc(cc1)[C@H]1[C@@H]([C@@H]1c1ccccc1)C(=O)NO
Show InChI InChI=1S/C20H18N2O3/c1-12-21-11-16(25-12)13-7-9-15(10-8-13)18-17(19(18)20(23)22-24)14-5-3-2-4-6-14/h2-11,17-19,24H,1H3,(H,22,23)/t17-,18-,19-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50446470
PNG
(CHEMBL3109985)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)-c1cnc(o1)C1CC1)c1ccccc1
Show InChI InChI=1S/C22H20N2O3/c25-21(24-26)20-18(14-4-2-1-3-5-14)19(20)15-8-6-13(7-9-15)17-12-23-22(27-17)16-10-11-16/h1-9,12,16,18-20,26H,10-11H2,(H,24,25)/t18-,19-,20-/m1/s1
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BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50446471
PNG
(CHEMBL3109984)
Show SMILES Cc1ncc(o1)-c1ccc(cc1)[C@H]1[C@@H]([C@@H]1c1ccccc1)C(=O)NO
Show InChI InChI=1S/C20H18N2O3/c1-12-21-11-16(25-12)13-7-9-15(10-8-13)18-17(19(18)20(23)22-24)14-5-3-2-4-6-14/h2-11,17-19,24H,1H3,(H,22,23)/t17-,18-,19-/m1/s1
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BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50160879
PNG
(CHEMBL3793392 | US9505736, (1S,2S,3S)-1-Fluoro-2-(...)
Show SMILES ONC(=O)[C@]1(F)[C@@H]([C@H]1c1ccc(cc1)-c1ncc(F)cn1)c1ccccc1
Show InChI InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1
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BioFocus

Curated by ChEMBL


Assay Description
Binding affinity to HDAC4 catalytic domain (unknown origin) by surface plasmon resonance assay


ACS Med Chem Lett 7: 34-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00302
BindingDB Entry DOI: 10.7270/Q22Z17DJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)