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Compile Data Set for Download or QSAR

Found 239 hits with Last Name = 'attenni' and Initial = 'b'   
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 4


(Homo sapiens (Human))
BDBM25146
PNG
(2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1
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n/an/a>1n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC4


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM25146
PNG
(2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC5


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC4


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 4


(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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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC4


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 8


(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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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC5


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 5


(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>1n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC5


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM25146
PNG
(2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC7


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC7


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 7


(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>1n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC7


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Histone deacetylase 8


(Homo sapiens (Human))
BDBM25146
PNG
(2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258551
PNG
((S)-N-hydroxy-7-(2-(5-methoxy-2-methyl-1H-indol-3-...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)c3nc(c[nH]3)-c3ccc4ccccc4c3)c2c1 |r|
Show InChI InChI=1S/C32H35N5O4/c1-20-25(26-17-24(41-2)14-15-27(26)34-20)18-31(39)35-28(10-4-3-5-11-30(38)37-40)32-33-19-29(36-32)23-13-12-21-8-6-7-9-22(21)16-23/h6-9,12-17,19,28,34,40H,3-5,10-11,18H2,1-2H3,(H,33,36)(H,35,39)(H,37,38)/t28-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG tagged HDAC1 (unknown origin)


Bioorg Med Chem Lett 19: 3081-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.011
BindingDB Entry DOI: 10.7270/Q2P84BSJ
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35554
PNG
(thiophene scaffold, 21)
Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |r,wU:9.9,wD:6.5,(-.82,9.12,;-1.74,7.89,;-3.27,8.07,;-1.13,6.48,;.41,6.48,;1.18,5.14,;1.18,7.81,;2.71,7.87,;3.43,9.24,;2.6,10.54,;3.37,11.87,;1.06,10.47,;.35,9.11,;-2.06,5.24,;-3.6,5.26,;-4.09,3.8,;-2.86,2.88,;-1.6,3.77,;-.14,3.28,;1.02,4.29,;.16,1.77,;-5.43,3.03,;-6.76,3.8,;-8.09,3.03,;-8.09,1.49,;-6.76,.72,;-5.43,1.49,)|
Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
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n/an/a 9n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50258574
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C29H38N4O2/c1-3-25(34)11-5-4-6-12-26(32-29(35)22-15-17-33(2)18-16-22)28-30-20-27(31-28)24-14-13-21-9-7-8-10-23(21)19-24/h7-10,13-14,19-20,22,26H,3-6,11-12,15-18H2,1-2H3,(H,30,31)(H,32,35)/t26-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258574
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C29H38N4O2/c1-3-25(34)11-5-4-6-12-26(32-29(35)22-15-17-33(2)18-16-22)28-30-20-27(31-28)24-14-13-21-9-7-8-10-23(21)19-24/h7-10,13-14,19-20,22,26H,3-6,11-12,15-18H2,1-2H3,(H,30,31)(H,32,35)/t26-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35570
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 19)
Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCN(Cc5ccccc5)CC4)ccc(C1=O)c23
Show InChI InChI=1S/C30H26BrN3O2/c31-21-8-4-9-23(18-21)34-29(35)25-11-5-10-24-27(13-12-26(28(24)25)30(34)36)32-22-14-16-33(17-15-22)19-20-6-2-1-3-7-20/h1-13,18,22,32H,14-17,19H2
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n/an/a<14n/a 2.20E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50275647
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C30H40N4O2/c1-3-9-26(35)12-5-4-6-13-27(33-30(36)23-16-18-34(2)19-17-23)29-31-21-28(32-29)25-15-14-22-10-7-8-11-24(22)20-25/h7-8,10-11,14-15,20-21,23,27H,3-6,9,12-13,16-19H2,1-2H3,(H,31,32)(H,33,36)/t27-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
HCV NS5B Polymerase Mutant (M414T)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35554
PNG
(thiophene scaffold, 21)
Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |r,wU:9.9,wD:6.5,(-.82,9.12,;-1.74,7.89,;-3.27,8.07,;-1.13,6.48,;.41,6.48,;1.18,5.14,;1.18,7.81,;2.71,7.87,;3.43,9.24,;2.6,10.54,;3.37,11.87,;1.06,10.47,;.35,9.11,;-2.06,5.24,;-3.6,5.26,;-4.09,3.8,;-2.86,2.88,;-1.6,3.77,;-.14,3.28,;1.02,4.29,;.16,1.77,;-5.43,3.03,;-6.76,3.8,;-8.09,3.03,;-8.09,1.49,;-6.76,.72,;-5.43,1.49,)|
Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
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n/an/a 16n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35563
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 12)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Cl)c1
Show InChI InChI=1S/C20H15ClN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 19n/a 3.80E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258625
PNG
((S)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-(2-...)
Show SMILES OC(=O)CCCCC[C@H](NS(=O)(=O)c1ccccc1[N+]([O-])=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C26H26N4O6S/c31-25(32)13-3-1-2-10-21(29-37(35,36)24-12-7-6-11-23(24)30(33)34)26-27-17-22(28-26)20-15-14-18-8-4-5-9-19(18)16-20/h4-9,11-12,14-17,21,29H,1-3,10,13H2,(H,27,28)(H,31,32)/t21-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG tagged HDAC1 (unknown origin)


Bioorg Med Chem Lett 19: 3081-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.011
BindingDB Entry DOI: 10.7270/Q2P84BSJ
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 20n/a 7.10E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS5B Polymerase Mutant (P495A)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 20n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258582
PNG
((S)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-(th...)
Show SMILES OC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C24H24N4O3S/c29-22(30)9-3-1-2-8-19(28-24(31)21-14-25-15-32-21)23-26-13-20(27-23)18-11-10-16-6-4-5-7-17(16)12-18/h4-7,10-15,19H,1-3,8-9H2,(H,26,27)(H,28,31)(H,29,30)/t19-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG tagged HDAC1 (unknown origin)


Bioorg Med Chem Lett 19: 3081-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.011
BindingDB Entry DOI: 10.7270/Q2P84BSJ
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35560
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 9)
Show SMILES COCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C21H17BrN2O3/c1-27-11-10-23-18-9-8-17-19-15(18)6-3-7-16(19)20(25)24(21(17)26)14-5-2-4-13(22)12-14/h2-9,12,23H,10-11H2,1H3
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n/an/a 24n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50162108
PNG
(3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHE...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N3CCOCC3)c2c1
Show InChI InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)
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n/an/a 26n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase


Bioorg Med Chem Lett 16: 4026-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.012
BindingDB Entry DOI: 10.7270/Q2416WP6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM25146
PNG
(2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r|
Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG tagged HDAC1 (unknown origin)


Bioorg Med Chem Lett 19: 3081-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.011
BindingDB Entry DOI: 10.7270/Q2P84BSJ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258549
PNG
((S)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(1-(5-(...)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C34H38N4O3/c1-4-26(39)12-6-5-7-13-31(34-35-21-32(38-34)25-15-14-23-10-8-9-11-24(23)18-25)37-33(40)20-28-22(2)36-30-17-16-27(41-3)19-29(28)30/h8-11,14-19,21,31,36H,4-7,12-13,20H2,1-3H3,(H,35,38)(H,37,40)/t31-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG tagged HDAC1 (unknown origin)


Bioorg Med Chem Lett 19: 3081-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.011
BindingDB Entry DOI: 10.7270/Q2P84BSJ
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50275647
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C30H40N4O2/c1-3-9-26(35)12-5-4-6-13-27(33-30(36)23-16-18-34(2)19-17-23)29-31-21-28(32-29)25-15-14-22-10-7-8-11-24(22)20-25/h7-8,10-11,14-15,20-21,23,27H,3-6,9,12-13,16-19H2,1-2H3,(H,31,32)(H,33,36)/t27-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC3


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258550
PNG
((S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetami...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(O)=O)c3nc(c[nH]3)-c3ccc4ccccc4c3)c2c1 |r|
Show InChI InChI=1S/C32H34N4O4/c1-20-25(26-17-24(40-2)14-15-27(26)34-20)18-30(37)35-28(10-4-3-5-11-31(38)39)32-33-19-29(36-32)23-13-12-21-8-6-7-9-22(21)16-23/h6-9,12-17,19,28,34H,3-5,10-11,18H2,1-2H3,(H,33,36)(H,35,37)(H,38,39)/t28-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG tagged HDAC1 (unknown origin)


Bioorg Med Chem Lett 19: 3081-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.011
BindingDB Entry DOI: 10.7270/Q2P84BSJ
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35558
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 7)
Show SMILES CCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O2/c1-2-22-17-10-9-16-18-14(17)7-4-8-15(18)19(24)23(20(16)25)13-6-3-5-12(21)11-13/h3-11,22H,2H2,1H3
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n/an/a 29n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50258539
PNG
((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC2


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35569
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 18)
Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCNCC4)ccc(C1=O)c23
Show InChI InChI=1S/C23H20BrN3O2/c24-14-3-1-4-16(13-14)27-22(28)18-6-2-5-17-20(26-15-9-11-25-12-10-15)8-7-19(21(17)18)23(27)29/h1-8,13,15,25-26H,9-12H2
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n/an/a 30n/a 1.90E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258626
PNG
((S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetami...)
Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3nc(c[nH]3)-c3ccc4ccccc4c3)c2c1 |r|
Show InChI InChI=1S/C32H35N5O3/c1-20-25(26-17-24(40-2)14-15-27(26)35-20)18-31(39)36-28(10-4-3-5-11-30(33)38)32-34-19-29(37-32)23-13-12-21-8-6-7-9-22(21)16-23/h6-9,12-17,19,28,35H,3-5,10-11,18H2,1-2H3,(H2,33,38)(H,34,37)(H,36,39)/t28-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG tagged HDAC1 (unknown origin)


Bioorg Med Chem Lett 19: 3081-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.011
BindingDB Entry DOI: 10.7270/Q2P84BSJ
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 30n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258552
PNG
((S)-N-methoxy-7-(2-(5-methoxy-2-methyl-1H-indol-3-...)
Show SMILES CONC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C33H37N5O4/c1-21-26(27-18-25(41-2)15-16-28(27)35-21)19-32(40)36-29(11-5-4-6-12-31(39)38-42-3)33-34-20-30(37-33)24-14-13-22-9-7-8-10-23(22)17-24/h7-10,13-18,20,29,35H,4-6,11-12,19H2,1-3H3,(H,34,37)(H,36,40)(H,38,39)/t29-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG tagged HDAC1 (unknown origin)


Bioorg Med Chem Lett 19: 3081-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.011
BindingDB Entry DOI: 10.7270/Q2P84BSJ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258624
PNG
((S)-7-(1-methylpiperidine-4-carboxamido)-7-(5-(nap...)
Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(O)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C27H34N4O3/c1-31-15-13-20(14-16-31)27(34)30-23(9-3-2-4-10-25(32)33)26-28-18-24(29-26)22-12-11-19-7-5-6-8-21(19)17-22/h5-8,11-12,17-18,20,23H,2-4,9-10,13-16H2,1H3,(H,28,29)(H,30,34)(H,32,33)/t23-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG tagged HDAC1 (unknown origin)


Bioorg Med Chem Lett 19: 3081-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.011
BindingDB Entry DOI: 10.7270/Q2P84BSJ
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50158845
PNG
(2-(3-(3-(2-chlorobenzyl)ureido)thiophen-2-yl)-5,6-...)
Show SMILES OC(=O)c1nc([nH]c(=O)c1O)-c1sccc1NC(=O)NCc1ccccc1Cl
Show InChI InChI=1S/C17H13ClN4O5S/c18-9-4-2-1-3-8(9)7-19-17(27)20-10-5-6-28-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-6,23H,7H2,(H,25,26)(H2,19,20,27)(H,21,22,24)
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n/an/a 36n/an/an/an/an/an/a



P. Angeletti S.p.A. (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving manganese chelation


J Med Chem 49: 1693-705 (2006)


Article DOI: 10.1021/jm051064t
BindingDB Entry DOI: 10.7270/Q2QJ7GWR
More data for this
Ligand-Target Pair
HCV NS5B Polymerase Mutant (P495A)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35554
PNG
(thiophene scaffold, 21)
Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |r,wU:9.9,wD:6.5,(-.82,9.12,;-1.74,7.89,;-3.27,8.07,;-1.13,6.48,;.41,6.48,;1.18,5.14,;1.18,7.81,;2.71,7.87,;3.43,9.24,;2.6,10.54,;3.37,11.87,;1.06,10.47,;.35,9.11,;-2.06,5.24,;-3.6,5.26,;-4.09,3.8,;-2.86,2.88,;-1.6,3.77,;-.14,3.28,;1.02,4.29,;.16,1.77,;-5.43,3.03,;-6.76,3.8,;-8.09,3.03,;-8.09,1.49,;-6.76,.72,;-5.43,1.49,)|
Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
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n/an/a 40n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50258584
PNG
((S)-7-((S)-1-methylpyrrolidine-3-carboxamido)-7-(5...)
Show SMILES CN1CC[C@@H](C1)C(=O)N[C@@H](CCCCCC(O)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C26H32N4O3/c1-30-14-13-21(17-30)26(33)29-22(9-3-2-4-10-24(31)32)25-27-16-23(28-25)20-12-11-18-7-5-6-8-19(18)15-20/h5-8,11-12,15-16,21-22H,2-4,9-10,13-14,17H2,1H3,(H,27,28)(H,29,33)(H,31,32)/t21-,22-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG tagged HDAC1 (unknown origin)


Bioorg Med Chem Lett 19: 3081-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.011
BindingDB Entry DOI: 10.7270/Q2P84BSJ
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35571
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 20 | cis-i...)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Nc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1 |r,wU:6.9,3.2,(-10.33,5.5,;-8.99,6.27,;-8.99,7.81,;-7.66,5.5,;-7.66,3.95,;-6.33,3.18,;-4.99,3.95,;-4.99,5.5,;-6.33,6.27,;-3.66,3.18,;-2.33,3.95,;-2.33,5.5,;-.99,6.27,;.34,5.5,;1.68,6.27,;1.68,7.81,;3.01,5.5,;3.01,3.95,;4.34,3.18,;1.68,3.18,;1.68,1.64,;.34,.87,;-.99,1.64,;-.99,3.18,;.34,3.95,;4.34,6.27,;4.34,7.81,;5.68,8.58,;7.01,7.81,;7.01,6.27,;8.34,5.5,;5.68,5.49,)|
Show InChI InChI=1S/C25H21BrN2O4/c26-15-3-1-4-17(13-15)28-23(29)19-6-2-5-18-21(12-11-20(22(18)19)24(28)30)27-16-9-7-14(8-10-16)25(31)32/h1-6,11-14,16,27H,7-10H2,(H,31,32)/t14-,16+
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n/an/a 42n/a 3.80E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
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 43n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
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 43n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG tagged HDAC6 (unknown origin)


Bioorg Med Chem Lett 19: 3081-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.011
BindingDB Entry DOI: 10.7270/Q2P84BSJ
More data for this
Ligand-Target Pair
HCV NS5B Polymerase


(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35570
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 19)
Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCN(Cc5ccccc5)CC4)ccc(C1=O)c23
Show InChI InChI=1S/C30H26BrN3O2/c31-21-8-4-9-23(18-21)34-29(35)25-11-5-10-24-27(13-12-26(28(24)25)30(34)36)32-22-14-16-33(17-15-22)19-20-6-2-1-3-7-20/h1-13,18,22,32H,14-17,19H2
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IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50158845
PNG
(2-(3-(3-(2-chlorobenzyl)ureido)thiophen-2-yl)-5,6-...)
Show SMILES OC(=O)c1nc([nH]c(=O)c1O)-c1sccc1NC(=O)NCc1ccccc1Cl
Show InChI InChI=1S/C17H13ClN4O5S/c18-9-4-2-1-3-8(9)7-19-17(27)20-10-5-6-28-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-6,23H,7H2,(H,25,26)(H2,19,20,27)(H,21,22,24)
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n/an/a 44n/an/an/an/an/an/a



P. Angeletti S.p.A. (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HCV 2a BK NS5B deltaC21 RNA polymerase


J Med Chem 49: 1693-705 (2006)


Article DOI: 10.1021/jm051064t
BindingDB Entry DOI: 10.7270/Q2QJ7GWR
More data for this
Ligand-Target Pair
Histone deacetylase 1


(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 44n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminally flag tagged HDAC1


Bioorg Med Chem Lett 18: 5528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.003
BindingDB Entry DOI: 10.7270/Q24T6K81
More data for this
Ligand-Target Pair
Histone deacetylase 1


(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 44n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG tagged HDAC1 (unknown origin)


Bioorg Med Chem Lett 19: 3081-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.011
BindingDB Entry DOI: 10.7270/Q2P84BSJ
More data for this
Ligand-Target Pair
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