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Compile Data Set for Download or QSAR

Found 276 hits with Last Name = 'wirth' and Initial = 'df'   
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))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
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/h5-12,22H,1-4H3,(H,18,20)
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0.130n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
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/h5-12,22H,1-4H3,(H,18,20)
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0.260n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
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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1n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50238632
PNG
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(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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2n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50377688
PNG
(CHEMBL260653)
Show SMILES NCCCn1cc(CNc2ccc(cc2)C(=O)NCCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C20H31N7O3/c21-11-5-13-27-15-18(24-26-27)14-23-17-9-7-16(8-10-17)20(29)22-12-4-2-1-3-6-19(28)25-30/h7-10,15,23,30H,1-6,11-14,21H2,(H,22,29)(H,25,28)
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6.60n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50377688
PNG
(CHEMBL260653)
Show SMILES NCCCn1cc(CNc2ccc(cc2)C(=O)NCCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C20H31N7O3/c21-11-5-13-27-15-18(24-26-27)14-23-17-9-7-16(8-10-17)20(29)22-12-4-2-1-3-6-19(28)25-30/h7-10,15,23,30H,1-6,11-14,21H2,(H,22,29)(H,25,28)
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23.1n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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24.9n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50238632
PNG
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
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123n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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300n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM29590
PNG
(1,2-Dihydro-3H-naphtho[2,1-b]pyran-3-one | CHEMBL8...)
Show SMILES O=C1CCc2c(O1)ccc1ccccc21
Show InChI InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2
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>7.50E+4n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM29590
PNG
(1,2-Dihydro-3H-naphtho[2,1-b]pyran-3-one | CHEMBL8...)
Show SMILES O=C1CCc2c(O1)ccc1ccccc21
Show InChI InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2
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>7.50E+4n/an/an/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
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/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 0.600n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM25142
PNG
((3S,6S,9S,15aR)-9-[(2R)-butan-2-yl]-6-[(1-methoxy-...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22?,26-,27-,29+,30-/m0/s1
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n/an/a 1n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 1.80n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
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/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 9n/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29602
PNG
(benzylidenehydrazine derivative, 19)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1ccc(cc1)-n1ccnc1 |w:13.13|
Show InChI InChI=1S/C17H21N5O3/c23-16(4-2-1-3-5-17(24)21-25)20-19-12-14-6-8-15(9-7-14)22-11-10-18-13-22/h6-13,25H,1-5H2,(H,20,23)(H,21,24)
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n/an/a 15n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50238632
PNG
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
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n/an/a 15.8n/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
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/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 16.8n/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3/Nuclear receptor corepressor 2


(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 18.8n/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29593
PNG
(benzylidenehydrazine derivative, 10)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1cc2OCOc2cc1Br |w:13.13|
Show InChI InChI=1S/C15H18BrN3O5/c16-11-7-13-12(23-9-24-13)6-10(11)8-17-18-14(20)4-2-1-3-5-15(21)19-22/h6-8,22H,1-5,9H2,(H,18,20)(H,19,21)
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n/an/a 20n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
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 21.6n/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29595
PNG
(benzylidenehydrazine derivative, 12)
Show SMILES COc1ccc(Br)c(C=NNC(=O)CCCCCC(=O)NO)c1 |w:8.7|
Show InChI InChI=1S/C15H20BrN3O4/c1-23-12-7-8-13(16)11(9-12)10-17-18-14(20)5-3-2-4-6-15(21)19-22/h7-10,22H,2-6H2,1H3,(H,18,20)(H,19,21)
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n/an/a 22n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM120351
PNG
(US8703811, 93)
Show SMILES Cc1nc2cc3ccccc3cc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C20H17N3OS/c1-12-21-16-10-13-4-2-3-5-14(13)11-17(16)23(12)19-9-8-18(25-19)20(24)22-15-6-7-15/h2-5,8-11,15H,6-7H2,1H3,(H,22,24)
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n/an/a 35n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM120317
PNG
(US8703811, 58)
Show SMILES Cc1nc2ccc(OC(F)(F)F)cc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C17H14F3N3O2S/c1-9-21-12-5-4-11(25-17(18,19)20)8-13(12)23(9)15-7-6-14(26-15)16(24)22-10-2-3-10/h4-8,10H,2-3H2,1H3,(H,22,24)
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n/an/a 36n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29603
PNG
(benzylidenehydrazine derivative, 20)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1cccnc1Br |w:13.13|
Show InChI InChI=1S/C13H17BrN4O3/c14-13-10(5-4-8-15-13)9-16-17-11(19)6-2-1-3-7-12(20)18-21/h4-5,8-9,21H,1-3,6-7H2,(H,17,19)(H,18,20)
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n/an/a 36n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29596
PNG
(benzylidenehydrazine derivative, 13)
Show SMILES CN(C)c1ccc(C=NNC(=O)CCCCCC(=O)NO)c(O)c1 |w:7.6|
Show InChI InChI=1S/C16H24N4O4/c1-20(2)13-9-8-12(14(21)10-13)11-17-18-15(22)6-4-3-5-7-16(23)19-24/h8-11,21,24H,3-7H2,1-2H3,(H,18,22)(H,19,23)
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n/an/a 37n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29599
PNG
(benzylidenehydrazine derivative, 16)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1ccccc1Br |w:13.13|
Show InChI InChI=1S/C14H18BrN3O3/c15-12-7-5-4-6-11(12)10-16-17-13(19)8-2-1-3-9-14(20)18-21/h4-7,10,21H,1-3,8-9H2,(H,17,19)(H,18,20)
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n/an/a 37n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM120319
PNG
(US8703811, 60)
Show SMILES Cc1ccc2n(cnc2c1)-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C16H15N3OS/c1-10-2-5-13-12(8-10)17-9-19(13)15-7-6-14(21-15)16(20)18-11-3-4-11/h2,5-9,11H,3-4H2,1H3,(H,18,20)
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n/an/a 38n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium vivax)
BDBM92606
PNG
(DHOD Inhibitor, 5 | US8703811, 6)
Show SMILES CCOC(=O)c1[nH]c(C)c(Cc2ccc(OCC)cc2)c1C
Show InChI InChI=1S/C18H23NO3/c1-5-21-15-9-7-14(8-10-15)11-16-12(3)17(19-13(16)4)18(20)22-6-2/h7-10,19H,5-6,11H2,1-4H3
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n/an/a 40n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium vivax)
BDBM92606
PNG
(DHOD Inhibitor, 5 | US8703811, 6)
Show SMILES CCOC(=O)c1[nH]c(C)c(Cc2ccc(OCC)cc2)c1C
Show InChI InChI=1S/C18H23NO3/c1-5-21-15-9-7-14(8-10-15)11-16-12(3)17(19-13(16)4)18(20)22-6-2/h7-10,19H,5-6,11H2,1-4H3
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n/an/a 40n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Assay was determined using a continuous assay.


J Biol Chem 283: 35078-85 (2008)


Article DOI: 10.1074/jbc.M804990200
BindingDB Entry DOI: 10.7270/Q2VH5MFQ
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM120301
PNG
(US8703811, 40 | US8703811, 41)
Show SMILES Cc1nc2cc(Cl)ccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C16H14ClN3OS/c1-9-18-12-8-10(17)2-5-13(12)20(9)15-7-6-14(22-15)16(21)19-11-3-4-11/h2,5-8,11H,3-4H2,1H3,(H,19,21)
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n/an/a 40n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM120323
PNG
(US8703811, 64)
Show SMILES Cc1nc2cc(ccc2n1-c1ccc(s1)C(=O)NC1CC1)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3OS/c1-9-21-12-8-10(17(18,19)20)2-5-13(12)23(9)15-7-6-14(25-15)16(24)22-11-3-4-11/h2,5-8,11H,3-4H2,1H3,(H,22,24)
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n/an/a 41n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29597
PNG
(benzylidenehydrazine derivative, 14)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1c(O)ccc2ccccc12 |w:13.13|
Show InChI InChI=1S/C18H21N3O4/c22-16-11-10-13-6-4-5-7-14(13)15(16)12-19-20-17(23)8-2-1-3-9-18(24)21-25/h4-7,10-12,22,25H,1-3,8-9H2,(H,20,23)(H,21,24)
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n/an/a 41n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM92604
PNG
(DHOD Inhibitor, 3 | US8703811, 1)
Show SMILES CCCNC(=O)c1ccc(s1)-n1c(C)cc2ccccc12
Show InChI InChI=1S/C17H18N2OS/c1-3-10-18-17(20)15-8-9-16(21-15)19-12(2)11-13-6-4-5-7-14(13)19/h4-9,11H,3,10H2,1-2H3,(H,18,20)
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n/an/a 42n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM120324
PNG
(US8703811, 65)
Show SMILES Cc1nc2c(C)cccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C17H17N3OS/c1-10-4-3-5-13-16(10)18-11(2)20(13)15-9-8-14(22-15)17(21)19-12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3,(H,19,21)
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n/an/a 42n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29594
PNG
(benzylidenehydrazine derivative, 11)
Show SMILES ONC(=O)CCCCCCC(=O)NN=Cc1c(O)cc(O)cc1O |w:14.14|
Show InChI InChI=1S/C15H21N3O6/c19-10-7-12(20)11(13(21)8-10)9-16-17-14(22)5-3-1-2-4-6-15(23)18-24/h7-9,19-21,24H,1-6H2,(H,17,22)(H,18,23)
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n/an/a 43n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29607
PNG
(benzylidenehydrazine derivative, 24)
Show SMILES ONC(=O)CCCCC(=O)NN=Cc1ccc(cc1)B(O)O |w:12.12|
Show InChI InChI=1S/C13H18BN3O5/c18-12(3-1-2-4-13(19)17-22)16-15-9-10-5-7-11(8-6-10)14(20)21/h5-9,20-22H,1-4H2,(H,16,18)(H,17,19)
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n/an/a 45n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29598
PNG
(benzylidenehydrazine derivative, 15)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1cc(O)ccc1Br |w:13.13|
Show InChI InChI=1S/C14H18BrN3O4/c15-12-7-6-11(19)8-10(12)9-16-17-13(20)4-2-1-3-5-14(21)18-22/h6-9,19,22H,1-5H2,(H,17,20)(H,18,21)
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n/an/a 49n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50377688
PNG
(CHEMBL260653)
Show SMILES NCCCn1cc(CNc2ccc(cc2)C(=O)NCCCCCCC(=O)NO)nn1
Show InChI InChI=1S/C20H31N7O3/c21-11-5-13-27-15-18(24-26-27)14-23-17-9-7-16(8-10-17)20(29)22-12-4-2-1-3-6-19(28)25-30/h7-10,15,23,30H,1-6,11-14,21H2,(H,22,29)(H,25,28)
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n/an/a 50.8n/an/an/an/an/an/a



The Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3...


Bioorg Med Chem Lett 18: 2809-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.007
BindingDB Entry DOI: 10.7270/Q2ST7QR7
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM120305
PNG
(US8703811, 44)
Show SMILES Cc1nc2cc(C)ccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C17H17N3OS/c1-10-3-6-14-13(9-10)18-11(2)20(14)16-8-7-15(22-16)17(21)19-12-4-5-12/h3,6-9,12H,4-5H2,1-2H3,(H,19,21)
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n/an/a 56n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM120315
PNG
(US8703811, 55)
Show SMILES CCNC(=O)c1ccc(s1)-n1cnc2cc(Cl)ccc12
Show InChI InChI=1S/C14H12ClN3OS/c1-2-16-14(19)12-5-6-13(20-12)18-8-17-10-7-9(15)3-4-11(10)18/h3-8H,2H2,1H3,(H,16,19)
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n/an/a 56n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50379142
PNG
(CHEMBL2012824 | US8703811, 23)
Show SMILES O=C(NC1CC1)c1ccc(s1)-n1cnc2ccccc12
Show InChI InChI=1S/C15H13N3OS/c19-15(17-10-5-6-10)13-7-8-14(20-13)18-9-16-11-3-1-2-4-12(11)18/h1-4,7-10H,5-6H2,(H,17,19)
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n/an/a 56n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM120301
PNG
(US8703811, 40 | US8703811, 41)
Show SMILES Cc1nc2cc(Cl)ccc2n1-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C16H14ClN3OS/c1-9-18-12-8-10(17)2-5-13(12)20(9)15-7-6-14(22-15)16(21)19-11-3-4-11/h2,5-8,11H,3-4H2,1H3,(H,19,21)
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n/an/a 58n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM120328
PNG
(US8703811, 70)
Show SMILES Fc1ccc2n(cnc2c1)-c1ccc(s1)C(=O)NC1CC1
Show InChI InChI=1S/C15H12FN3OS/c16-9-1-4-12-11(7-9)17-8-19(12)14-6-5-13(21-14)15(20)18-10-2-3-10/h1,4-8,10H,2-3H2,(H,18,20)
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n/an/a 58n/an/an/an/an/an/a



Genzyme Corporation; Massachusetts Institute of Technology; President and Fellows of Harvard College

US Patent


Assay Description
Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Al...


US Patent US8703811 (2014)


BindingDB Entry DOI: 10.7270/Q2WD3Z7P
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29606
PNG
(benzylidenehydrazine derivative, 23)
Show SMILES COc1cc(C=NNC(=O)CCCCC(=O)NO)c(Br)cc1O |w:5.4|
Show InChI InChI=1S/C14H18BrN3O5/c1-23-12-6-9(10(15)7-11(12)19)8-16-17-13(20)4-2-3-5-14(21)18-22/h6-8,19,22H,2-5H2,1H3,(H,17,20)(H,18,21)
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n/an/a 59n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29591
PNG
(benzylidenehydrazine derivative, 8)
Show SMILES ONC(=O)CCCCCC(=O)NN=Cc1cccc(O)c1 |w:13.13|
Show InChI InChI=1S/C14H19N3O4/c18-12-6-4-5-11(9-12)10-15-16-13(19)7-2-1-3-8-14(20)17-21/h4-6,9-10,18,21H,1-3,7-8H2,(H,16,19)(H,17,20)
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n/an/a 59n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
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 59n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM29600
PNG
(benzylidenehydrazine derivative, 17)
Show SMILES COc1cc(C=NNC(=O)CCCCCC(=O)NO)c(Br)cc1O |w:5.4|
Show InChI InChI=1S/C15H20BrN3O5/c1-24-13-7-10(11(16)8-12(13)20)9-17-18-14(21)5-3-2-4-6-15(22)19-23/h7-9,20,23H,2-6H2,1H3,(H,18,21)(H,19,22)
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n/an/a 59n/an/an/an/a7.523



Harvard Medical School



Assay Description
Recombinant pfHDAC-1 was assayed with substrate in the presence of test compound. The substrate concentration was kept constant at 125 uM while the c...


J Med Chem 52: 2185-7 (2009)


Article DOI: 10.1021/jm801654y
BindingDB Entry DOI: 10.7270/Q26H4FRD
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium berghei)
BDBM92604
PNG
(DHOD Inhibitor, 3 | US8703811, 1)
Show SMILES CCCNC(=O)c1ccc(s1)-n1c(C)cc2ccccc12
Show InChI InChI=1S/C17H18N2OS/c1-3-10-18-17(20)15-8-9-16(21-15)19-12(2)11-13-6-4-5-7-14(13)19/h4-9,11H,3,10H2,1-2H3,(H,18,20)
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n/an/a 60n/an/an/an/an/an/a



Harvard Medical School



Assay Description
Assay was determined using a continuous assay.


J Biol Chem 283: 35078-85 (2008)


Article DOI: 10.1074/jbc.M804990200
BindingDB Entry DOI: 10.7270/Q2VH5MFQ
More data for this
Ligand-Target Pair
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