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Compile Data Set for Download or QSAR

Found 46 hits with Last Name = 'alao' and Initial = 'jp'   
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 1


(Homo sapiens (human))
BDBM50196604
PNG
(CHEMBL217083 | N-hydroxy-7-(naphthalen-2-yloxy)hep...)
Show SMILES ONC(=O)CCCCCCOc1ccc2ccccc2c1
Show InChI InChI=1S/C17H21NO3/c19-17(18-20)9-3-1-2-6-12-21-16-11-10-14-7-4-5-8-15(14)13-16/h4-5,7-8,10-11,13,20H,1-3,6,9,12H2,(H,18,19)
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n/an/a 0.900n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196608
PNG
(7-(4-((4-chlorobenzyl)(methyl)amino)phenoxy)-N-hyd...)
Show SMILES CN(Cc1ccc(Cl)cc1)c1ccc(OCCCCCCC(=O)NO)cc1
Show InChI InChI=1S/C21H27ClN2O3/c1-24(16-17-7-9-18(22)10-8-17)19-11-13-20(14-12-19)27-15-5-3-2-4-6-21(25)23-26/h7-14,26H,2-6,15-16H2,1H3,(H,23,25)
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n/an/a 2n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196600
PNG
(7-(1H-indol-5-yloxy)-N-hydroxyheptanamide | CHEMBL...)
Show SMILES ONC(=O)CCCCCCOc1ccc2[nH]ccc2c1
Show InChI InChI=1S/C15H20N2O3/c18-15(17-19)5-3-1-2-4-10-20-13-6-7-14-12(11-13)8-9-16-14/h6-9,11,16,19H,1-5,10H2,(H,17,18)
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n/an/a 3.60n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Histone deacetylase


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



University College London

Curated by ChEMBL


Assay Description
Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract


Bioorg Med Chem Lett 14: 2477-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.012
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196598
PNG
(7-(4-(3-(1H-indol-3-yl)prop-1-en-2-ylamino)phenyl1...)
Show SMILES CC(Cc1c[nH]c2ccccc12)=Nc1ccc(OCCCCCCC(=O)NO)cc1
Show InChI InChI=1S/C24H29N3O3/c1-18(16-19-17-25-23-9-6-5-8-22(19)23)26-20-11-13-21(14-12-20)30-15-7-3-2-4-10-24(28)27-29/h5-6,8-9,11-14,17,25,29H,2-4,7,10,15-16H2,1H3,(H,27,28)
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n/an/a 6.20n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50388620
PNG
(CHEMBL2058538)
Show SMILES CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc12
Show InChI InChI=1S/C16H15N5/c1-11(2)21-16-14(15(17)18-10-19-16)13(20-21)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3,(H2,17,18,19)
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n/an/a 8n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of RET by commercial radiometric assay


J Med Chem 55: 4872-6 (2012)


Article DOI: 10.1021/jm3003944
BindingDB Entry DOI: 10.7270/Q2NK3G3N
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196605
PNG
(7-(4-(2-(1H-indol-3-yl)acetamido)phenyl1H-indol-3-...)
Show SMILES ONC(=O)CCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C23H27N3O4/c27-22(26-29)9-3-1-2-6-14-30-19-12-10-18(11-13-19)25-23(28)15-17-16-24-21-8-5-4-7-20(17)21/h4-5,7-8,10-13,16,24,29H,1-3,6,9,14-15H2,(H,25,28)(H,26,27)
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n/an/a 13n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196603
PNG
(7-(4-(2-(1H-indol-3-yl)acetamido)-2-fluorophenyl1H...)
Show SMILES ONC(=O)CCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1F
Show InChI InChI=1S/C23H26FN3O4/c24-19-14-17(10-11-21(19)31-12-6-2-1-3-9-22(28)27-30)26-23(29)13-16-15-25-20-8-5-4-7-18(16)20/h4-5,7-8,10-11,14-15,25,30H,1-3,6,9,12-13H2,(H,26,29)(H,27,28)
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n/an/a 13n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196594
PNG
(7-(4-((1H-indol-5-yl)methylamino)phenyl1H-indol-5-...)
Show SMILES ONC(=O)CCCCCCOc1ccc(NCc2ccc3[nH]ccc3c2)cc1
Show InChI InChI=1S/C22H27N3O3/c26-22(25-27)5-3-1-2-4-14-28-20-9-7-19(8-10-20)24-16-17-6-11-21-18(15-17)12-13-23-21/h6-13,15,23-24,27H,1-5,14,16H2,(H,25,26)
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n/an/a 14n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196597
PNG
(CHEMBL384714 | N-hydroxy-7-(4-(methyl(pyridin-4-yl...)
Show SMILES CN(Cc1ccncc1)c1ccc(OCCCCCCC(=O)NO)cc1
Show InChI InChI=1S/C20H27N3O3/c1-23(16-17-11-13-21-14-12-17)18-7-9-19(10-8-18)26-15-5-3-2-4-6-20(24)22-25/h7-14,25H,2-6,15-16H2,1H3,(H,22,24)
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n/an/a 15n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196607
PNG
(7-(4-(3-(1H-indol-3-yl)-N-(pyridin-4-ylmethyl)prop...)
Show SMILES ONC(=O)CCCCCCOc1ccc(cc1)N(Cc1ccncc1)C(=O)CCc1c[nH]c2ccccc12
Show InChI InChI=1S/C30H34N4O4/c35-29(33-37)9-3-1-2-6-20-38-26-13-11-25(12-14-26)34(22-23-16-18-31-19-17-23)30(36)15-10-24-21-32-28-8-5-4-7-27(24)28/h4-5,7-8,11-14,16-19,21,32,37H,1-3,6,9-10,15,20,22H2,(H,33,35)
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n/an/a 16n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196609
PNG
(7-(4-(3-(1H-indol-3-yl)propanamido)phenyl1H-indol-...)
Show SMILES ONC(=O)CCCCCCOc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C24H29N3O4/c28-23(15-10-18-17-25-22-8-5-4-7-21(18)22)26-19-11-13-20(14-12-19)31-16-6-2-1-3-9-24(29)27-30/h4-5,7-8,11-14,17,25,30H,1-3,6,9-10,15-16H2,(H,26,28)(H,27,29)
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n/an/a 16n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50385649
PNG
(CHEMBL2041958)
Show SMILES CC(C)Nc1cc(ccn1)-c1oc2ccccc2c(=O)c1-c1ccc(F)cc1
Show InChI InChI=1S/C23H19FN2O2/c1-14(2)26-20-13-16(11-12-25-20)23-21(15-7-9-17(24)10-8-15)22(27)18-5-3-4-6-19(18)28-23/h3-14H,1-2H3,(H,25,26)
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n/an/a 17n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAPK after 40 mins by scintillation counting


J Med Chem 54: 7427-31 (2011)


Article DOI: 10.1021/jm200818j
BindingDB Entry DOI: 10.7270/Q2R78G7T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196602
PNG
(7-(4-(dimethylamino)phenoxy)-N-hydroxyheptanamide ...)
Show SMILES CN(C)c1ccc(OCCCCCCC(=O)NO)cc1
Show InChI InChI=1S/C15H24N2O3/c1-17(2)13-8-10-14(11-9-13)20-12-6-4-3-5-7-15(18)16-19/h8-11,19H,3-7,12H2,1-2H3,(H,16,18)
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n/an/a 19n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50385650
PNG
(CHEMBL2041959)
Show SMILES CCCCNc1cc(ccn1)-c1oc2ccccc2c(=O)c1-c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN2O2/c1-2-3-13-26-21-15-17(12-14-27-21)24-22(16-8-10-18(25)11-9-16)23(28)19-6-4-5-7-20(19)29-24/h4-12,14-15H,2-3,13H2,1H3,(H,26,27)
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n/an/a 21n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAPK after 40 mins by scintillation counting


J Med Chem 54: 7427-31 (2011)


Article DOI: 10.1021/jm200818j
BindingDB Entry DOI: 10.7270/Q2R78G7T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196593
PNG
(CHEMBL387042 | N-hydroxy-7-(4-((3-hydroxy-5-(hydro...)
Show SMILES Cc1ncc(CO)c(CNc2ccc(OCCCCCCC(=O)NO)cc2)c1O
Show InChI InChI=1S/C21H29N3O5/c1-15-21(27)19(16(14-25)12-22-15)13-23-17-7-9-18(10-8-17)29-11-5-3-2-4-6-20(26)24-28/h7-10,12,23,25,27-28H,2-6,11,13-14H2,1H3,(H,24,26)
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n/an/a 22n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196596
PNG
(8-(4-(2-(1H-indol-3-yl)acetamido)phenyl1H-indol-3-...)
Show SMILES ONC(=O)CCCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C24H29N3O4/c28-23(27-30)10-4-2-1-3-7-15-31-20-13-11-19(12-14-20)26-24(29)16-18-17-25-22-9-6-5-8-21(18)22/h5-6,8-9,11-14,17,25,30H,1-4,7,10,15-16H2,(H,26,29)(H,27,28)
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n/an/a 22n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196601
PNG
(CHEMBL217778 | N-hydroxy-7-(4-(4-methoxyphenylsulf...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(OCCCCCCC(=O)NO)cc1
Show InChI InChI=1S/C20H26N2O6S/c1-27-17-11-13-19(14-12-17)29(25,26)22-16-7-9-18(10-8-16)28-15-5-3-2-4-6-20(23)21-24/h7-14,22,24H,2-6,15H2,1H3,(H,21,23)
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n/an/a 22n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196606
PNG
(7-(4-(2-(1H-indol-3-yl)acetamido)-3-fluorophenyl1H...)
Show SMILES ONC(=O)CCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)c(F)c1
Show InChI InChI=1S/C23H26FN3O4/c24-19-14-17(31-12-6-2-1-3-9-22(28)27-30)10-11-21(19)26-23(29)13-16-15-25-20-8-5-4-7-18(16)20/h4-5,7-8,10-11,14-15,25,30H,1-3,6,9,12-13H2,(H,26,29)(H,27,28)
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n/an/a 24n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50385653
PNG
(CHEMBL2041962)
Show SMILES Fc1ccc(cc1)-c1c(oc2ccccc2c1=O)-c1ccnc(NC2CCCCC2)c1
Show InChI InChI=1S/C26H23FN2O2/c27-19-12-10-17(11-13-19)24-25(30)21-8-4-5-9-22(21)31-26(24)18-14-15-28-23(16-18)29-20-6-2-1-3-7-20/h4-5,8-16,20H,1-3,6-7H2,(H,28,29)
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n/an/a 34n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAPK after 40 mins by scintillation counting


J Med Chem 54: 7427-31 (2011)


Article DOI: 10.1021/jm200818j
BindingDB Entry DOI: 10.7270/Q2R78G7T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50385654
PNG
(CHEMBL2042121)
Show SMILES Fc1ccc(cc1)-c1c(oc2ccccc2c1=O)-c1ccnc(NCc2ccccc2)c1
Show InChI InChI=1S/C27H19FN2O2/c28-21-12-10-19(11-13-21)25-26(31)22-8-4-5-9-23(22)32-27(25)20-14-15-29-24(16-20)30-17-18-6-2-1-3-7-18/h1-16H,17H2,(H,29,30)
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n/an/a 35n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAPK after 40 mins by scintillation counting


J Med Chem 54: 7427-31 (2011)


Article DOI: 10.1021/jm200818j
BindingDB Entry DOI: 10.7270/Q2R78G7T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50385651
PNG
(CHEMBL2041960)
Show SMILES COCCCNc1cc(ccn1)-c1oc2ccccc2c(=O)c1-c1ccc(F)cc1
Show InChI InChI=1S/C24H21FN2O3/c1-29-14-4-12-26-21-15-17(11-13-27-21)24-22(16-7-9-18(25)10-8-16)23(28)19-5-2-3-6-20(19)30-24/h2-3,5-11,13,15H,4,12,14H2,1H3,(H,26,27)
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n/an/a 39n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAPK after 40 mins by scintillation counting


J Med Chem 54: 7427-31 (2011)


Article DOI: 10.1021/jm200818j
BindingDB Entry DOI: 10.7270/Q2R78G7T
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50388621
PNG
(CHEMBL2058539)
Show SMILES CC(C)n1nc(C#Cc2ccc(F)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C16H14FN5/c1-10(2)22-16-14(15(18)19-9-20-16)13(21-22)8-5-11-3-6-12(17)7-4-11/h3-4,6-7,9-10H,1-2H3,(H2,18,19,20)
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n/an/a 43n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of RET by commercial radiometric assay


J Med Chem 55: 4872-6 (2012)


Article DOI: 10.1021/jm3003944
BindingDB Entry DOI: 10.7270/Q2NK3G3N
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50385646
PNG
(CHEMBL2041963)
Show SMILES Fc1ccc(cc1)-c1c(oc2ccccc2c1=O)-c1ccnc(NC2CCOCC2)c1
Show InChI InChI=1S/C25H21FN2O3/c26-18-7-5-16(6-8-18)23-24(29)20-3-1-2-4-21(20)31-25(23)17-9-12-27-22(15-17)28-19-10-13-30-14-11-19/h1-9,12,15,19H,10-11,13-14H2,(H,27,28)
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n/an/a 45n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAPK after 40 mins by scintillation counting


J Med Chem 54: 7427-31 (2011)


Article DOI: 10.1021/jm200818j
BindingDB Entry DOI: 10.7270/Q2R78G7T
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50223405
PNG
(CHEMBL316183)
Show SMILES C\C(\C=C\C(=O)NO)=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C18H17ClN2O4S/c1-13(2-11-18(22)20-23)12-14-3-7-16(8-4-14)21-26(24,25)17-9-5-15(19)6-10-17/h2-12,21,23H,1H3,(H,20,22)/b11-2+,13-12+
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n/an/a 49n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract


Bioorg Med Chem Lett 14: 2477-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.012
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196595
PNG
(6-(4-(2-(1H-indol-3-yl)acetamido)phenyl1H-indol-3-...)
Show SMILES ONC(=O)CCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C22H25N3O4/c26-21(25-28)8-2-1-5-13-29-18-11-9-17(10-12-18)24-22(27)14-16-15-23-20-7-4-3-6-19(16)20/h3-4,6-7,9-12,15,23,28H,1-2,5,8,13-14H2,(H,24,27)(H,25,26)
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n/an/a 50n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50388624
PNG
(CHEMBL2058543)
Show SMILES CC(C)n1nc(\C=C\c2ccccc2)c2c(N)ncnc12
Show InChI InChI=1S/C16H17N5/c1-11(2)21-16-14(15(17)18-10-19-16)13(20-21)9-8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,17,18,19)/b9-8+
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n/an/a 50n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of RET by commercial radiometric assay


J Med Chem 55: 4872-6 (2012)


Article DOI: 10.1021/jm3003944
BindingDB Entry DOI: 10.7270/Q2NK3G3N
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50196599
PNG
(7-(3-fluoro-4-((3-hydroxy-5-(hydroxymethyl)-2-meth...)
Show SMILES Cc1ncc(CO)c(CNc2ccc(OCCCCCCC(=O)NO)cc2F)c1O
Show InChI InChI=1S/C21H28FN3O5/c1-14-21(28)17(15(13-26)11-23-14)12-24-19-8-7-16(10-18(19)22)30-9-5-3-2-4-6-20(27)25-29/h7-8,10-11,24,26,28-29H,2-6,9,12-13H2,1H3,(H,25,27)
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n/an/a 70n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source


Bioorg Med Chem Lett 17: 136-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.085
BindingDB Entry DOI: 10.7270/Q2B56JDQ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50223410
PNG
(CHEMBL82931)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(\C=C(/C)\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C19H20N2O5S/c1-14(3-12-19(22)20-23)13-15-4-6-16(7-5-15)21-27(24,25)18-10-8-17(26-2)9-11-18/h3-13,21,23H,1-2H3,(H,20,22)/b12-3+,14-13+
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n/an/a 74n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract


Bioorg Med Chem Lett 14: 2477-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.012
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50388625
PNG
(CHEMBL2058542)
Show SMILES CC(C)n1nc(C#Cc2cc(C)ccc2C)c2c(N)ncnc12
Show InChI InChI=1S/C18H19N5/c1-11(2)23-18-16(17(19)20-10-21-18)15(22-23)8-7-14-9-12(3)5-6-13(14)4/h5-6,9-11H,1-4H3,(H2,19,20,21)
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n/an/a 83n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of RET by commercial radiometric assay


J Med Chem 55: 4872-6 (2012)


Article DOI: 10.1021/jm3003944
BindingDB Entry DOI: 10.7270/Q2NK3G3N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50388622
PNG
(CHEMBL2058540)
Show SMILES CC(C)n1nc(C#Cc2cccc(N)c2)c2c(N)ncnc12
Show InChI InChI=1S/C16H16N6/c1-10(2)22-16-14(15(18)19-9-20-16)13(21-22)7-6-11-4-3-5-12(17)8-11/h3-5,8-10H,17H2,1-2H3,(H2,18,19,20)
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n/an/a 110n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of RET by commercial radiometric assay


J Med Chem 55: 4872-6 (2012)


Article DOI: 10.1021/jm3003944
BindingDB Entry DOI: 10.7270/Q2NK3G3N
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50223409
PNG
(CHEMBL314643)
Show SMILES C\C(\C=C\C(=O)NO)=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C18H18N2O4S/c1-14(7-12-18(21)19-22)13-15-8-10-16(11-9-15)20-25(23,24)17-5-3-2-4-6-17/h2-13,20,22H,1H3,(H,19,21)/b12-7+,14-13+
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n/an/a 172n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract


Bioorg Med Chem Lett 14: 2477-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.012
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50388623
PNG
(CHEMBL2058541)
Show SMILES CC(C)n1nc(C#Cc2ccccc2N)c2c(N)ncnc12
Show InChI InChI=1S/C16H16N6/c1-10(2)22-16-14(15(18)19-9-20-16)13(21-22)8-7-11-5-3-4-6-12(11)17/h3-6,9-10H,17H2,1-2H3,(H2,18,19,20)
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n/an/a 195n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of RET by commercial radiometric assay


J Med Chem 55: 4872-6 (2012)


Article DOI: 10.1021/jm3003944
BindingDB Entry DOI: 10.7270/Q2NK3G3N
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50223408
PNG
(CHEMBL312098)
Show SMILES ONC(=O)\C=C\C=C\c1ccc(Cl)cc1
Show InChI InChI=1S/C11H10ClNO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(14)13-15/h1-8,15H,(H,13,14)/b3-1+,4-2+
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n/an/a 252n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract


Bioorg Med Chem Lett 14: 2477-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.012
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50223416
PNG
(CHEMBL84395)
Show SMILES ONC(=O)\C=C\C=C\c1ccccc1
Show InChI InChI=1S/C11H11NO2/c13-11(12-14)9-5-4-8-10-6-2-1-3-7-10/h1-9,14H,(H,12,13)/b8-4+,9-5+
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n/an/a 279n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract


Bioorg Med Chem Lett 14: 2477-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.012
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50223411
PNG
(CHEMBL81522)
Show SMILES C\C(\C=C\C(=O)NO)=C/c1ccc(Cl)cc1
Show InChI InChI=1S/C12H12ClNO2/c1-9(2-7-12(15)14-16)8-10-3-5-11(13)6-4-10/h2-8,16H,1H3,(H,14,15)/b7-2+,9-8+
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n/an/a 302n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract


Bioorg Med Chem Lett 14: 2477-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.012
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50385652
PNG
(CHEMBL2041961)
Show SMILES CN(C)CCCNc1cc(ccn1)-c1oc2ccccc2c(=O)c1-c1ccc(F)cc1
Show InChI InChI=1S/C25H24FN3O2/c1-29(2)15-5-13-27-22-16-18(12-14-28-22)25-23(17-8-10-19(26)11-9-17)24(30)20-6-3-4-7-21(20)31-25/h3-4,6-12,14,16H,5,13,15H2,1-2H3,(H,27,28)
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n/an/a 761n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAPK after 40 mins by scintillation counting


J Med Chem 54: 7427-31 (2011)


Article DOI: 10.1021/jm200818j
BindingDB Entry DOI: 10.7270/Q2R78G7T
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50223407
PNG
(CHEMBL82989)
Show SMILES CN(C)c1ccc(\C=C(/C)\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C14H18N2O2/c1-11(4-9-14(17)15-18)10-12-5-7-13(8-6-12)16(2)3/h4-10,18H,1-3H3,(H,15,17)/b9-4+,11-10+
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n/an/a 788n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract


Bioorg Med Chem Lett 14: 2477-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.012
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50385647
PNG
(CHEMBL2041956)
Show SMILES Fc1ccc(cc1)-c1c(oc2ccccc2c1=O)-c1ccncc1
Show InChI InChI=1S/C20H12FNO2/c21-15-7-5-13(6-8-15)18-19(23)16-3-1-2-4-17(16)24-20(18)14-9-11-22-12-10-14/h1-12H
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n/an/a 813n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAPK after 40 mins by scintillation counting


J Med Chem 54: 7427-31 (2011)


Article DOI: 10.1021/jm200818j
BindingDB Entry DOI: 10.7270/Q2R78G7T
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50223406
PNG
(CHEMBL312400)
Show SMILES CC(CCC(=O)NO)Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C18H21ClN2O4S/c1-13(2-11-18(22)20-23)12-14-3-7-16(8-4-14)21-26(24,25)17-9-5-15(19)6-10-17/h3-10,13,21,23H,2,11-12H2,1H3,(H,20,22)
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n/an/a 1.17E+3n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract


Bioorg Med Chem Lett 14: 2477-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.012
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50385648
PNG
(CHEMBL2041957)
Show SMILES Fc1ccc(cc1)-c1c(oc2ccccc2c1=O)-c1ccnc(Cl)c1
Show InChI InChI=1S/C20H11ClFNO2/c21-17-11-13(9-10-23-17)20-18(12-5-7-14(22)8-6-12)19(24)15-3-1-2-4-16(15)25-20/h1-11H
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n/an/a 1.38E+3n/an/an/an/an/an/a



University of Gothenburg

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAPK after 40 mins by scintillation counting


J Med Chem 54: 7427-31 (2011)


Article DOI: 10.1021/jm200818j
BindingDB Entry DOI: 10.7270/Q2R78G7T
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50223414
PNG
(CHEMBL83750)
Show SMILES CN(C)c1ccc(\C=C\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C13H16N2O2/c1-15(2)12-9-7-11(8-10-12)5-3-4-6-13(16)14-17/h3-10,17H,1-2H3,(H,14,16)/b5-3+,6-4+
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n/an/a 1.70E+3n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract


Bioorg Med Chem Lett 14: 2477-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.012
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50123957
PNG
((E)-5-(3-Benzenesulfonylamino-phenyl)-pent-2-en-4-...)
Show SMILES ONC(=O)\C=C\C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4S/c20-17(18-21)9-5-4-6-14-10-12-15(13-11-14)19-24(22,23)16-7-2-1-3-8-16/h1-3,5,7-13,19,21H,(H,18,20)/b9-5+
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n/an/a 2.00E+3n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract


Bioorg Med Chem Lett 14: 2477-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.012
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50223412
PNG
(CHEMBL84288)
Show SMILES ONC(=O)CCCCc1ccc(Cl)cc1
Show InChI InChI=1S/C11H14ClNO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(14)13-15/h5-8,15H,1-4H2,(H,13,14)
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n/an/a 2.58E+3n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract


Bioorg Med Chem Lett 14: 2477-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.012
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50223413
PNG
(CHEMBL82382)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(\C=C\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C18H18N2O5S/c1-25-16-10-12-17(13-11-16)26(23,24)20-15-8-6-14(7-9-15)4-2-3-5-18(21)19-22/h2-13,20,22H,1H3,(H,19,21)/b4-2+,5-3+
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n/an/a 1.04E+4n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract


Bioorg Med Chem Lett 14: 2477-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.012
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50223415
PNG
(CHEMBL312253)
Show SMILES C\C(\C=C\C(O)=O)=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C18H16ClNO4S/c1-13(2-11-18(21)22)12-14-3-7-16(8-4-14)20-25(23,24)17-9-5-15(19)6-10-17/h2-12,20H,1H3,(H,21,22)/b11-2+,13-12+
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n/an/a>1.00E+5n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract


Bioorg Med Chem Lett 14: 2477-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.012
More data for this
Ligand-Target Pair