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Compile Data Set for Download or QSAR

Found 71 hits with Last Name = 'vigushin' and Initial = 'dm'   
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))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



University College London

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2S184Q6
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 |w:12.14|
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
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))
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
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))
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
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
Histone deacetylase


(Homo sapiens (Human))
BDBM50223405
PNG
(CHEMBL316183)
Show SMILES C\C(\C=C\C(=O)NO)=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
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n/an/a 49n/an/an/an/an/an/a



University College London

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2S184Q6
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
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))
BDBM50223410
PNG
(CHEMBL82931)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(\C=C(/C)\C=C\C(=O)NO)cc1
PDB

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n/an/a 74n/an/an/an/an/an/a



University College London

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223409
PNG
(CHEMBL314643)
Show SMILES C\C(\C=C\C(=O)NO)=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1
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n/an/a 172n/an/an/an/an/an/a



University College London

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223408
PNG
(CHEMBL312098)
Show SMILES ONC(=O)\C=C\C=C\c1ccc(Cl)cc1
PDB

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n/an/a 252n/an/an/an/an/an/a



University College London

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223416
PNG
(CHEMBL84395)
Show SMILES ONC(=O)\C=C\C=C\c1ccccc1
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n/an/a 279n/an/an/an/an/an/a



University College London

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223411
PNG
(CHEMBL81522)
Show SMILES C\C(\C=C\C(=O)NO)=C/c1ccc(Cl)cc1
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n/an/a 302n/an/an/an/an/an/a



University College London

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223407
PNG
(CHEMBL82989)
Show SMILES CN(C)c1ccc(\C=C(/C)\C=C\C(=O)NO)cc1
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n/an/a 788n/an/an/an/an/an/a



University College London

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223406
PNG
(CHEMBL312400)
Show SMILES CC(CCC(=O)NO)Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
PDB

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n/an/a 1.17E+3n/an/an/an/an/an/a



University College London

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223414
PNG
(CHEMBL83750)
Show SMILES CN(C)c1ccc(\C=C\C=C\C(=O)NO)cc1
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n/an/a 1.70E+3n/an/an/an/an/an/a



University College London

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Histone deacetylase


(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




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


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223412
PNG
(CHEMBL84288)
Show SMILES ONC(=O)CCCCc1ccc(Cl)cc1
PDB

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n/an/a 2.58E+3n/an/an/an/an/an/a



University College London

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50108509
PNG
(5-((E)-4,8-Dimethyl-nona-3,7-dienyl)-3a,4,7,7a-tet...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#6]-1=[#6]-[#6]-[#6]-2-[#6](-[#6]-1)-[#6](=O)-[#8]-[#6]-2=O |t:11|
Show InChI InChI=1S/C19H26O3/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-17(12-15)19(21)22-18(16)20/h6,8,10,16-17H,4-5,7,9,11-12H2,1-3H3/b14-8+
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n/an/a 9.00E+3n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand


Bioorg Med Chem Lett 12: 255-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6Z93
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223413
PNG
(CHEMBL82382)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(\C=C\C=C\C(=O)NO)cc1
PDB

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n/an/a 1.04E+4n/an/an/an/an/an/a



University College London

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134315
PNG
(7-hydroxy-11-hydroxymethyl-12-methyl-14,15-dithia-...)
Show SMILES CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 |r,c:8,t:6,THB:12:13:1.2:19.20,15:14:1.2:19.20|
Show InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50108512
PNG
(5-(4,8,12-Trimethyl-tridecyl)-3a,4,7,7a-tetrahydro...)
Show SMILES CC(C)CCCC(C)CCCC(C)CCCC1=CCC2C(C1)C(=O)OC2=O |t:16|
Show InChI InChI=1S/C24H40O3/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-21-22(16-20)24(26)27-23(21)25/h14,17-19,21-22H,5-13,15-16H2,1-4H3
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n/an/a 2.08E+4n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Binding affinity for human cloned 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 12: 255-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6Z93
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50108511
PNG
(5-(4-Methyl-pent-3-enyl)-3a,4,7,7a-tetrahydro-isob...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#6]-1=[#6]-[#6]-[#6]-2-[#6](-[#6]-1)-[#6](=O)-[#8]-[#6]-2=O |t:6|
Show InChI InChI=1S/C14H18O3/c1-9(2)4-3-5-10-6-7-11-12(8-10)14(16)17-13(11)15/h4,6,11-12H,3,5,7-8H2,1-2H3
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n/an/a 4.02E+4n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 12: 255-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6Z93
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134315
PNG
(7-hydroxy-11-hydroxymethyl-12-methyl-14,15-dithia-...)
Show SMILES CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 |r,c:8,t:6,THB:12:13:1.2:19.20,15:14:1.2:19.20|
Show InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1
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n/an/a 8.00E+4n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134312
PNG
(CHEMBL120863 | Thioacetic acid S-(9-methoxy-2-meth...)
Show SMILES COc1cccc2n3c(cc12)C(=O)N(C)C(SC(C)=O)C3=O
Show InChI InChI=1S/C15H14N2O4S/c1-8(18)22-15-14(20)17-10-5-4-6-12(21-3)9(10)7-11(17)13(19)16(15)2/h4-7,15H,1-3H3
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n/an/a 9.03E+4n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50059863
PNG
((Z)-2-Methyl-3-tetradecyl-but-2-enedioic acid | CH...)
Show SMILES CCCCCCCCCCCCCC\C(C(O)=O)=C(/C)C(O)=O
Show InChI InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21/h3-15H2,1-2H3,(H,20,21)(H,22,23)/b17-16-
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n/an/a 9.20E+4n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 12: 255-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6Z93
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134311
PNG
(3-Benzyldisulfanyl-9-methoxy-2-methyl-2,3-dihydro-...)
Show SMILES COc1cccc2n3c(cc12)C(=O)N(C)C(SSCc1ccccc1)C3=O
Show InChI InChI=1S/C20H18N2O3S2/c1-21-18(23)16-11-14-15(9-6-10-17(14)25-2)22(16)19(24)20(21)27-26-12-13-7-4-3-5-8-13/h3-11,20H,12H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134308
PNG
(3-Benzyldisulfanyl-2-methyl-2,3-dihydro-pyrazino[1...)
Show SMILES CN1C(SSCc2ccccc2)C(=O)n2c(cc3ccccc23)C1=O
Show InChI InChI=1S/C19H16N2O2S2/c1-20-17(22)16-11-14-9-5-6-10-15(14)21(16)18(23)19(20)25-24-12-13-7-3-2-4-8-13/h2-11,19H,12H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134313
PNG
(2-Methyl-2,3-dihydro-pyrazino[1,2-a]indole-1,4-dio...)
Show SMILES CN1CC(=O)n2c(cc3ccccc23)C1=O
Show InChI InChI=1S/C12H10N2O2/c1-13-7-11(15)14-9-5-3-2-4-8(9)6-10(14)12(13)16/h2-6H,7H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134314
PNG
(9-Methoxy-2-methyl-2,3-dihydro-pyrazino[1,2-a]indo...)
Show SMILES COc1cccc2n3c(cc12)C(=O)N(C)CC3=O
Show InChI InChI=1S/C13H12N2O3/c1-14-7-12(16)15-9-4-3-5-11(18-2)8(9)6-10(15)13(14)17/h3-6H,7H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134311
PNG
(3-Benzyldisulfanyl-9-methoxy-2-methyl-2,3-dihydro-...)
Show SMILES COc1cccc2n3c(cc12)C(=O)N(C)C(SSCc1ccccc1)C3=O
Show InChI InChI=1S/C20H18N2O3S2/c1-21-18(23)16-11-14-15(9-6-10-17(14)25-2)22(16)19(24)20(21)27-26-12-13-7-4-3-5-8-13/h3-11,20H,12H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134309
PNG
(2-Methyl-2,3,10,10a-tetrahydro-pyrazino[1,2-a]indo...)
Show SMILES CN1CC(=O)N2C(Cc3ccccc23)C1=O
Show InChI InChI=1S/C12H12N2O2/c1-13-7-11(15)14-9-5-3-2-4-8(9)6-10(14)12(13)16/h2-5,10H,6-7H2,1H3
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Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134313
PNG
(2-Methyl-2,3-dihydro-pyrazino[1,2-a]indole-1,4-dio...)
Show SMILES CN1CC(=O)n2c(cc3ccccc23)C1=O
Show InChI InChI=1S/C12H10N2O2/c1-13-7-11(15)14-9-5-3-2-4-8(9)6-10(14)12(13)16/h2-6H,7H2,1H3
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Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134310
PNG
(9-Methoxy-2-methyl-2,3,10,10a-tetrahydro-pyrazino[...)
Show SMILES COc1cccc2N3C(Cc12)C(=O)N(C)CC3=O
Show InChI InChI=1S/C13H14N2O3/c1-14-7-12(16)15-9-4-3-5-11(18-2)8(9)6-10(15)13(14)17/h3-5,10H,6-7H2,1-2H3
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Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134314
PNG
(9-Methoxy-2-methyl-2,3-dihydro-pyrazino[1,2-a]indo...)
Show SMILES COc1cccc2n3c(cc12)C(=O)N(C)CC3=O
Show InChI InChI=1S/C13H12N2O3/c1-14-7-12(16)15-9-4-3-5-11(18-2)8(9)6-10(15)13(14)17/h3-6H,7H2,1-2H3
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Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134309
PNG
(2-Methyl-2,3,10,10a-tetrahydro-pyrazino[1,2-a]indo...)
Show SMILES CN1CC(=O)N2C(Cc3ccccc23)C1=O
Show InChI InChI=1S/C12H12N2O2/c1-13-7-11(15)14-9-5-3-2-4-8(9)6-10(14)12(13)16/h2-5,10H,6-7H2,1H3
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Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134308
PNG
(3-Benzyldisulfanyl-2-methyl-2,3-dihydro-pyrazino[1...)
Show SMILES CN1C(SSCc2ccccc2)C(=O)n2c(cc3ccccc23)C1=O
Show InChI InChI=1S/C19H16N2O2S2/c1-20-17(22)16-11-14-9-5-6-10-15(14)21(16)18(23)19(20)25-24-12-13-7-3-2-4-8-13/h2-11,19H,12H2,1H3
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Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223415
PNG
(CHEMBL312253)
Show SMILES C\C(\C=C\C(O)=O)=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
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University College London

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134310
PNG
(9-Methoxy-2-methyl-2,3,10,10a-tetrahydro-pyrazino[...)
Show SMILES COc1cccc2N3C(Cc12)C(=O)N(C)CC3=O
Show InChI InChI=1S/C13H14N2O3/c1-14-7-12(16)15-9-4-3-5-11(18-2)8(9)6-10(15)13(14)17/h3-5,10H,6-7H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
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