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Compile Data Set for Download or QSAR

Found 17 hits with Last Name = 'pipitone' and Initial = 'rm'   
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))
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 600n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using modified Boc-Lys(Ac)-AMC MAL as substrate after 1 hr by fluorescent activity assay


ACS Med Chem Lett 5: 973-8 (2014)


Article DOI: 10.1021/ml5000959
BindingDB Entry DOI: 10.7270/Q2125V70
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50026643
PNG
(CHEMBL3335369)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(OC)c(NC(=O)CCCCCCC(=O)NO)c2)c1
Show InChI InChI=1S/C25H32N2O6/c1-31-20-14-19(15-21(17-20)32-2)11-10-18-12-13-23(33-3)22(16-18)26-24(28)8-6-4-5-7-9-25(29)27-30/h10-17,30H,4-9H2,1-3H3,(H,26,28)(H,27,29)/b11-10+
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n/an/a 800n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using modified Boc-Lys(Ac)-AMC MAL as substrate after 1 hr by fluorescent activity assay


ACS Med Chem Lett 5: 973-8 (2014)


Article DOI: 10.1021/ml5000959
BindingDB Entry DOI: 10.7270/Q2125V70
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50026641
PNG
(CHEMBL3335367)
Show SMILES ONC(=O)CCCCCNC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cc(O)cc(O)c1
Show InChI InChI=1S/C25H26N2O5/c28-22-14-21(15-23(29)16-22)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25(31)26-13-3-1-2-4-24(30)27-32/h5-12,14-16,28-29,32H,1-4,13H2,(H,26,31)(H,27,30)
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n/an/a 900n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using modified Boc-Lys(Ac)-AMC MAL as substrate after 1 hr by fluorescent activity assay


ACS Med Chem Lett 5: 973-8 (2014)


Article DOI: 10.1021/ml5000959
BindingDB Entry DOI: 10.7270/Q2125V70
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50135180
PNG
(CHEMBL3746143)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)c1sc2c(C)cccc2c1NC(=O)CI
Show InChI InChI=1S/C21H20INO5S/c1-11-6-5-7-13-17(23-16(24)10-22)21(29-20(11)13)18(25)12-8-14(26-2)19(28-4)15(9-12)27-3/h5-9H,10H2,1-4H3,(H,23,24)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin polymerization by spectrophotometry


Eur J Med Chem 108: 39-52 (2016)


BindingDB Entry DOI: 10.7270/Q2PN97GZ
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50026643
PNG
(CHEMBL3335369)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(OC)c(NC(=O)CCCCCCC(=O)NO)c2)c1
Show InChI InChI=1S/C25H32N2O6/c1-31-20-14-19(15-21(17-20)32-2)11-10-18-12-13-23(33-3)22(16-18)26-24(28)8-6-4-5-7-9-25(29)27-30/h10-17,30H,4-9H2,1-3H3,(H,26,28)(H,27,29)/b11-10+
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Z-MAL as substrate after 1 hr by fluorescent activity assay


ACS Med Chem Lett 5: 973-8 (2014)


Article DOI: 10.1021/ml5000959
BindingDB Entry DOI: 10.7270/Q2125V70
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50026644
PNG
(CHEMBL3335370)
Show SMILES COc1cc(OC)cc(\C=C/c2ccc(OC)c(NC(=O)CCCCCCC(=O)NO)c2)c1
Show InChI InChI=1S/C25H32N2O6/c1-31-20-14-19(15-21(17-20)32-2)11-10-18-12-13-23(33-3)22(16-18)26-24(28)8-6-4-5-7-9-25(29)27-30/h10-17,30H,4-9H2,1-3H3,(H,26,28)(H,27,29)/b11-10-
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Z-MAL as substrate after 1 hr by fluorescent activity assay


ACS Med Chem Lett 5: 973-8 (2014)


Article DOI: 10.1021/ml5000959
BindingDB Entry DOI: 10.7270/Q2125V70
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50135175
PNG
(CHEMBL490384)
Show SMILES COc1ccc2c(NC(=O)CI)c(oc2c1)C(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C21H20INO7/c1-26-12-5-6-13-14(9-12)30-21(18(13)23-17(24)10-22)19(25)11-7-15(27-2)20(29-4)16(8-11)28-3/h5-9H,10H2,1-4H3,(H,23,24)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin polymerization by spectrophotometry


Eur J Med Chem 108: 39-52 (2016)


BindingDB Entry DOI: 10.7270/Q2PN97GZ
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50135177
PNG
(CHEMBL3747558)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)c1c(NC(=O)CI)c2cccc(OC)c2n1C
Show InChI InChI=1S/C22H23IN2O6/c1-25-19-13(7-6-8-14(19)28-2)18(24-17(26)11-23)20(25)21(27)12-9-15(29-3)22(31-5)16(10-12)30-4/h6-10H,11H2,1-5H3,(H,24,26)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin polymerization by spectrophotometry


Eur J Med Chem 108: 39-52 (2016)


BindingDB Entry DOI: 10.7270/Q2PN97GZ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50026644
PNG
(CHEMBL3335370)
Show SMILES COc1cc(OC)cc(\C=C/c2ccc(OC)c(NC(=O)CCCCCCC(=O)NO)c2)c1
Show InChI InChI=1S/C25H32N2O6/c1-31-20-14-19(15-21(17-20)32-2)11-10-18-12-13-23(33-3)22(16-18)26-24(28)8-6-4-5-7-9-25(29)27-30/h10-17,30H,4-9H2,1-3H3,(H,26,28)(H,27,29)/b11-10-
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using modified Boc-Lys(Ac)-AMC MAL as substrate after 1 hr by fluorescent activity assay


ACS Med Chem Lett 5: 973-8 (2014)


Article DOI: 10.1021/ml5000959
BindingDB Entry DOI: 10.7270/Q2125V70
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 5.60E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using Z-MAL as substrate after 1 hr by fluorescent activity assay


ACS Med Chem Lett 5: 973-8 (2014)


Article DOI: 10.1021/ml5000959
BindingDB Entry DOI: 10.7270/Q2125V70
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50026644
PNG
(CHEMBL3335370)
Show SMILES COc1cc(OC)cc(\C=C/c2ccc(OC)c(NC(=O)CCCCCCC(=O)NO)c2)c1
Show InChI InChI=1S/C25H32N2O6/c1-31-20-14-19(15-21(17-20)32-2)11-10-18-12-13-23(33-3)22(16-18)26-24(28)8-6-4-5-7-9-25(29)27-30/h10-17,30H,4-9H2,1-3H3,(H,26,28)(H,27,29)/b11-10-
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n/an/a 7.60E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC4 using (S)-[5-Acetylamino-1-(2-oxo-4-trifluorometyl-2Hchromen-7-ylcarbamoyl)pentl]carbami acid tert-Butyl Ester ...


ACS Med Chem Lett 5: 973-8 (2014)


Article DOI: 10.1021/ml5000959
BindingDB Entry DOI: 10.7270/Q2125V70
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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n/an/a 7.80E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC4 using (S)-[5-Acetylamino-1-(2-oxo-4-trifluorometyl-2Hchromen-7-ylcarbamoyl)pentl]carbami acid tert-Butyl Ester ...


ACS Med Chem Lett 5: 973-8 (2014)


Article DOI: 10.1021/ml5000959
BindingDB Entry DOI: 10.7270/Q2125V70
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50026642
PNG
(CHEMBL3335368)
Show SMILES ONC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cc(O)cc(O)c1
Show InChI InChI=1S/C19H15NO4/c21-17-9-16(10-18(22)11-17)14-3-1-12(2-4-14)13-5-7-15(8-6-13)19(23)20-24/h1-11,21-22,24H,(H,20,23)
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n/an/a 8.90E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using modified Boc-Lys(Ac)-AMC MAL as substrate after 1 hr by fluorescent activity assay


ACS Med Chem Lett 5: 973-8 (2014)


Article DOI: 10.1021/ml5000959
BindingDB Entry DOI: 10.7270/Q2125V70
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50026643
PNG
(CHEMBL3335369)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(OC)c(NC(=O)CCCCCCC(=O)NO)c2)c1
Show InChI InChI=1S/C25H32N2O6/c1-31-20-14-19(15-21(17-20)32-2)11-10-18-12-13-23(33-3)22(16-18)26-24(28)8-6-4-5-7-9-25(29)27-30/h10-17,30H,4-9H2,1-3H3,(H,26,28)(H,27,29)/b11-10+
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n/an/a 9.80E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC4 using (S)-[5-Acetylamino-1-(2-oxo-4-trifluorometyl-2Hchromen-7-ylcarbamoyl)pentl]carbami acid tert-Butyl Ester ...


ACS Med Chem Lett 5: 973-8 (2014)


Article DOI: 10.1021/ml5000959
BindingDB Entry DOI: 10.7270/Q2125V70
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50026629
PNG
(CHEMBL3334509)
Show SMILES ONC(=O)CCCCCCNC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cc(O)cc(O)c1
Show InChI InChI=1S/C26H28N2O5/c29-23-15-22(16-24(30)17-23)20-8-6-18(7-9-20)19-10-12-21(13-11-19)26(32)27-14-4-2-1-3-5-25(31)28-33/h6-13,15-17,29-30,33H,1-5,14H2,(H,27,32)(H,28,31)
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n/an/a 1.57E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using modified Boc-Lys(Ac)-AMC MAL as substrate after 1 hr by fluorescent activity assay


ACS Med Chem Lett 5: 973-8 (2014)


Article DOI: 10.1021/ml5000959
BindingDB Entry DOI: 10.7270/Q2125V70
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50135176
PNG
(CHEMBL3747491)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)c1oc2ccccc2c1NC(=O)CI
Show InChI InChI=1S/C20H18INO6/c1-25-14-8-11(9-15(26-2)19(14)27-3)18(24)20-17(22-16(23)10-21)12-6-4-5-7-13(12)28-20/h4-9H,10H2,1-3H3,(H,22,23)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin polymerization by spectrophotometry


Eur J Med Chem 108: 39-52 (2016)


BindingDB Entry DOI: 10.7270/Q2PN97GZ
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50135178
PNG
(CHEMBL3745749)
Show SMILES ICC(=O)Nc1c(oc2ccccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C17H12INO3/c18-10-14(20)19-15-12-8-4-5-9-13(12)22-17(15)16(21)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin polymerization by spectrophotometry


Eur J Med Chem 108: 39-52 (2016)


BindingDB Entry DOI: 10.7270/Q2PN97GZ
More data for this
Ligand-Target Pair