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Compile Data Set for Download or QSAR

Found 43 hits with Last Name = 'annamalai' and Initial = 't'   
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
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50259245
PNG
(CHEMBL4064127 | US10266550, Compound 17a)
Show SMILES N[C@H]1CCN(C1)c1c(F)cc2c3c1oc1cc(N)ccc1n3cc(C(O)=O)c2=O |r|
Show InChI InChI=1S/C20H17FN4O4/c21-13-6-11-16-19(17(13)24-4-3-10(23)7-24)29-15-5-9(22)1-2-14(15)25(16)8-12(18(11)26)20(27)28/h1-2,5-6,8,10H,3-4,7,22-23H2,(H,27,28)/t10-/m0/s1
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n/an/a 970n/an/an/an/an/an/a



University of Hawaii at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by et...


Eur J Med Chem 125: 515-527 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.053
BindingDB Entry DOI: 10.7270/Q2445PXH
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50259244
PNG
(CHEMBL4076393 | US10266550, Compound 16)
Show SMILES N[C@H]1CCN(C1)c1c(F)cc2c3c1oc1cc(ccc1n3cc(C(O)=O)c2=O)[N+]([O-])=O |r|
Show InChI InChI=1S/C20H15FN4O6/c21-13-6-11-16-19(17(13)23-4-3-9(22)7-23)31-15-5-10(25(29)30)1-2-14(15)24(16)8-12(18(11)26)20(27)28/h1-2,5-6,8-9H,3-4,7,22H2,(H,27,28)/t9-/m0/s1
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n/an/a 1.95E+3n/an/an/an/an/an/a



University of Hawaii at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by et...


Eur J Med Chem 125: 515-527 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.053
BindingDB Entry DOI: 10.7270/Q2445PXH
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50259247
PNG
(CHEMBL4065223 | US10266550, Compound 11g)
Show SMILES Nc1ccc2c(c1)oc1c(N3CCC(CC3)N3CCCCC3)c(F)cc3c1n2cc(C(O)=O)c3=O
Show InChI InChI=1S/C26H27FN4O4/c27-19-13-17-22-25(23(19)30-10-6-16(7-11-30)29-8-2-1-3-9-29)35-21-12-15(28)4-5-20(21)31(22)14-18(24(17)32)26(33)34/h4-5,12-14,16H,1-3,6-11,28H2,(H,33,34)
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n/an/a 1.95E+3n/an/an/an/an/an/a



University of Hawaii at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by et...


Eur J Med Chem 125: 515-527 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.053
BindingDB Entry DOI: 10.7270/Q2445PXH
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50259215
PNG
(CHEMBL4064887 | US10266550, Compound 11b)
Show SMILES Nc1ccc2c(c1)oc1c(N3CCNCC3)c(F)cc3c1n2cc(C(O)=O)c3=O
Show InChI InChI=1S/C20H17FN4O4/c21-13-8-11-16-19(17(13)24-5-3-23-4-6-24)29-15-7-10(22)1-2-14(15)25(16)9-12(18(11)26)20(27)28/h1-2,7-9,23H,3-6,22H2,(H,27,28)
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n/an/a 1.95E+3n/an/an/an/an/an/a



University of Hawaii at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by et...


Eur J Med Chem 125: 515-527 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.053
BindingDB Entry DOI: 10.7270/Q2445PXH
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50259248
PNG
(CHEMBL4104625 | US10266550, Compound 17bbSelectivi...)
Show SMILES N[C@@H]1CCN(C1)c1c(F)cc2c3c1oc1cc(N)ccc1n3cc(C(O)=O)c2=O |r|
Show InChI InChI=1S/C20H17FN4O4/c21-13-6-11-16-19(17(13)24-4-3-10(23)7-24)29-15-5-9(22)1-2-14(15)25(16)8-12(18(11)26)20(27)28/h1-2,5-6,8,10H,3-4,7,22-23H2,(H,27,28)/t10-/m1/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Hawaii at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by et...


Eur J Med Chem 125: 515-527 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.053
BindingDB Entry DOI: 10.7270/Q2445PXH
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50259242
PNG
(CHEMBL4072011 | US10266550, Compound 11e)
Show SMILES Nc1ccc2c(c1)oc1c(NCCN3CCOCC3)c(F)cc3c1n2cc(C(O)=O)c3=O
Show InChI InChI=1S/C22H21FN4O5/c23-15-10-13-19-21(18(15)25-3-4-26-5-7-31-8-6-26)32-17-9-12(24)1-2-16(17)27(19)11-14(20(13)28)22(29)30/h1-2,9-11,25H,3-8,24H2,(H,29,30)
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Hawaii at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by et...


Eur J Med Chem 125: 515-527 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.053
BindingDB Entry DOI: 10.7270/Q2445PXH
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50259214
PNG
(CHEMBL4061346 | US10266550, Compound 11a)
Show SMILES CN1CCN(CC1)c1c(F)cc2c3c1oc1cc(N)ccc1n3cc(C(O)=O)c2=O
Show InChI InChI=1S/C21H19FN4O4/c1-24-4-6-25(7-5-24)18-14(22)9-12-17-20(18)30-16-8-11(23)2-3-15(16)26(17)10-13(19(12)27)21(28)29/h2-3,8-10H,4-7,23H2,1H3,(H,28,29)
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Hawaii at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by et...


Eur J Med Chem 125: 515-527 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.053
BindingDB Entry DOI: 10.7270/Q2445PXH
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496611
PNG
(CHEMBL3134416)
Show SMILES CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(O)=O)c(CCCCC)c1
Show InChI InChI=1S/C24H30O7/c1-3-5-7-9-15-11-17(25)13-19(26)22(15)24(30)31-18-12-16(10-8-6-4-2)21(23(28)29)20(27)14-18/h11-14,25-27H,3-10H2,1-2H3,(H,28,29)
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496611
PNG
(CHEMBL3134416)
Show SMILES CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(O)=O)c(CCCCC)c1
Show InChI InChI=1S/C24H30O7/c1-3-5-7-9-15-11-17(25)13-19(26)22(15)24(30)31-18-12-16(10-8-6-4-2)21(23(28)29)20(27)14-18/h11-14,25-27H,3-10H2,1-2H3,(H,28,29)
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50259221
PNG
(CHEMBL4097472 | US10266550, Compound 11d)
Show SMILES Nc1ccc2c(c1)oc1c(N3CCOCC3)c(F)cc3c1n2cc(C(O)=O)c3=O
Show InChI InChI=1S/C20H16FN3O5/c21-13-8-11-16-19(17(13)23-3-5-28-6-4-23)29-15-7-10(22)1-2-14(15)24(16)9-12(18(11)25)20(26)27/h1-2,7-9H,3-6,22H2,(H,26,27)
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n/an/a 1.56E+4n/an/an/an/an/an/a



University of Hawaii at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by et...


Eur J Med Chem 125: 515-527 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.053
BindingDB Entry DOI: 10.7270/Q2445PXH
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50496611
PNG
(CHEMBL3134416)
Show SMILES CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(O)=O)c(CCCCC)c1
Show InChI InChI=1S/C24H30O7/c1-3-5-7-9-15-11-17(25)13-19(26)22(15)24(30)31-18-12-16(10-8-6-4-2)21(23(28)29)20(27)14-18/h11-14,25-27H,3-10H2,1-2H3,(H,28,29)
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n/an/a 3.50E+4n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50496611
PNG
(CHEMBL3134416)
Show SMILES CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(O)=O)c(CCCCC)c1
Show InChI InChI=1S/C24H30O7/c1-3-5-7-9-15-11-17(25)13-19(26)22(15)24(30)31-18-12-16(10-8-6-4-2)21(23(28)29)20(27)14-18/h11-14,25-27H,3-10H2,1-2H3,(H,28,29)
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n/an/a 3.50E+4n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496604
PNG
(CHEMBL3134406)
Show SMILES OC(=O)c1cc(ccc1O)\N=N\c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19)/b15-14+
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n/an/a 6.25E+4n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50259213
PNG
(CHEMBL4079855 | US10266550, Compound 7e)
Show SMILES OC(=O)c1cn2c3cc(Cl)c(cc3oc3c(F)c(F)cc(c23)c1=O)[N+]([O-])=O
Show InChI InChI=1S/C16H5ClF2N2O6/c17-7-2-10-11(3-9(7)21(25)26)27-15-12(19)8(18)1-5-13(15)20(10)4-6(14(5)22)16(23)24/h1-4H,(H,23,24)
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n/an/a 1.25E+5n/an/an/an/an/an/a



University of Hawaii at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by et...


Eur J Med Chem 125: 515-527 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.053
BindingDB Entry DOI: 10.7270/Q2445PXH
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496622
PNG
(CHEBI:34640 | CHEMBL1739417)
Show SMILES Nc1ccc(\N=N\c2ccccc2)c(N)c1
Show InChI InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15+
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n/an/a 1.25E+5n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50496617
PNG
(CHEMBL3134419)
Show SMILES CCCCCc1cc(O)cc(O)c1C(=O)Oc1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C19H20O7/c1-2-3-4-5-11-8-12(20)9-16(22)17(11)19(25)26-13-6-7-14(18(23)24)15(21)10-13/h6-10,20-22H,2-5H2,1H3,(H,23,24)
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n/an/a 1.25E+5n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496607
PNG
(CHEMBL3134407)
Show SMILES CCCCCCCCCC(=O)N\N=C\c1ccc(OC(=O)c2cccc(Br)c2)cc1
Show InChI InChI=1S/C24H29BrN2O3/c1-2-3-4-5-6-7-8-12-23(28)27-26-18-19-13-15-22(16-14-19)30-24(29)20-10-9-11-21(25)17-20/h9-11,13-18H,2-8,12H2,1H3,(H,27,28)/b26-18+
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n/an/a>2.50E+5n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496617
PNG
(CHEMBL3134419)
Show SMILES CCCCCc1cc(O)cc(O)c1C(=O)Oc1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C19H20O7/c1-2-3-4-5-11-8-12(20)9-16(22)17(11)19(25)26-13-6-7-14(18(23)24)15(21)10-13/h6-10,20-22H,2-5H2,1H3,(H,23,24)
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n/an/a 2.50E+5n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496620
PNG
(CHEMBL3134413)
Show SMILES OC(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O
Show InChI InChI=1S/C14H11Cl2NO4/c15-8-3-7(13(19)11(16)4-8)6-17-9-1-2-10(14(20)21)12(18)5-9/h1-5,17-19H,6H2,(H,20,21)
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n/an/a>2.50E+5n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496619
PNG
(CHEMBL3134412)
Show SMILES CCOc1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C9H10O4/c1-2-13-6-3-4-7(9(11)12)8(10)5-6/h3-5,10H,2H2,1H3,(H,11,12)
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n/an/a>2.50E+5n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50496609
PNG
(CHEMBL3134418)
Show SMILES CCCCCc1cc(OC(=O)c2ccc(O)cc2O)cc(O)c1C(O)=O
Show InChI InChI=1S/C19H20O7/c1-2-3-4-5-11-8-13(10-16(22)17(11)18(23)24)26-19(25)14-7-6-12(20)9-15(14)21/h6-10,20-22H,2-5H2,1H3,(H,23,24)
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50061625
PNG
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)
Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496606
PNG
(CHEMBL3134409)
Show SMILES Cc1ccc(C)c(\C=C\c2cc(C)ccc2C)c1
Show InChI InChI=1S/C18H20/c1-13-5-7-15(3)17(11-13)9-10-18-12-14(2)6-8-16(18)4/h5-12H,1-4H3/b10-9+
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496612
PNG
(CHEMBL3134410)
Show SMILES COc1ccc(\C=C(/C#N)c2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H12N2O3/c1-21-16-8-2-12(3-9-16)10-14(11-17)13-4-6-15(7-5-13)18(19)20/h2-10H,1H3/b14-10+
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496605
PNG
(CHEMBL3134411)
Show SMILES OC(=O)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496621
PNG
(CHEMBL3134405)
Show SMILES [O-][N+](=O)c1cccc(NC(=O)c2ccc(cc2Cl)[N+]([O-])=O)c1
Show InChI InChI=1S/C13H8ClN3O5/c14-12-7-10(17(21)22)4-5-11(12)13(18)15-8-2-1-3-9(6-8)16(19)20/h1-7H,(H,15,18)
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496618
PNG
(CHEMBL3134408)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C21H26O2/c1-20(2,3)15-21(4,5)17-11-13-18(14-12-17)23-19(22)16-9-7-6-8-10-16/h6-14H,15H2,1-5H3
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50496614
PNG
(CHEMBL3134421)
Show SMILES CCCCCc1cc(O)cc(OC(=O)c2c(O)cc(O)cc2CCCCC)c1
Show InChI InChI=1S/C23H30O5/c1-3-5-7-9-16-11-18(24)14-20(12-16)28-23(27)22-17(10-8-6-4-2)13-19(25)15-21(22)26/h11-15,24-26H,3-10H2,1-2H3
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50259246
PNG
(CHEMBL4066307 | US10266550, Compound 10a)
Show SMILES CN1CCN(CC1)c1c(F)cc2c3c1oc1cc(ccc1n3cc(C(O)=O)c2=O)[N+]([O-])=O
Show InChI InChI=1S/C21H17FN4O6/c1-23-4-6-24(7-5-23)18-14(22)9-12-17-20(18)32-16-8-11(26(30)31)2-3-15(16)25(17)10-13(19(12)27)21(28)29/h2-3,8-10H,4-7H2,1H3,(H,28,29)
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University of Hawaii at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by et...


Eur J Med Chem 125: 515-527 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.053
BindingDB Entry DOI: 10.7270/Q2445PXH
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50052414
PNG
(4-(1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthale...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496609
PNG
(CHEMBL3134418)
Show SMILES CCCCCc1cc(OC(=O)c2ccc(O)cc2O)cc(O)c1C(O)=O
Show InChI InChI=1S/C19H20O7/c1-2-3-4-5-11-8-13(10-16(22)17(11)18(23)24)26-19(25)14-7-6-12(20)9-15(14)21/h6-10,20-22H,2-5H2,1H3,(H,23,24)
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496614
PNG
(CHEMBL3134421)
Show SMILES CCCCCc1cc(O)cc(OC(=O)c2c(O)cc(O)cc2CCCCC)c1
Show InChI InChI=1S/C23H30O5/c1-3-5-7-9-16-11-18(24)14-20(12-16)28-23(27)22-17(10-8-6-4-2)13-19(25)15-21(22)26/h11-15,24-26H,3-10H2,1-2H3
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50496613
PNG
(CHEMBL3134404)
Show SMILES CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(CCCCC)c2C(=O)OC(C)(C)Oc2c1
Show InChI InChI=1S/C27H34O7/c1-5-7-9-11-17-13-19(28)15-21(29)23(17)25(30)32-20-14-18(12-10-8-6-2)24-22(16-20)33-27(3,4)34-26(24)31/h13-16,28-29H,5-12H2,1-4H3
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50259212
PNG
(CHEMBL2002459 | US10266550, Compound 1)
Show SMILES Nc1ccc2c(c1)oc1c(F)c(F)cc3c1n2cc(C(O)=O)c3=O
Show InChI InChI=1S/C16H8F2N2O4/c17-9-4-7-13-15(12(9)18)24-11-3-6(19)1-2-10(11)20(13)5-8(14(7)21)16(22)23/h1-5H,19H2,(H,22,23)
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University of Hawaii at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by et...


Eur J Med Chem 125: 515-527 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.053
BindingDB Entry DOI: 10.7270/Q2445PXH
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496616
PNG
(CHEMBL3134415)
Show SMILES CCCCCc1cc(OC(=O)c2c(CCCCC)cc(OCc3ccccc3)cc2OCc2ccccc2)cc(O)c1C(=O)OCc1ccccc1
Show InChI InChI=1S/C45H48O7/c1-3-5-10-24-36-27-39(28-40(46)42(36)44(47)51-32-35-22-16-9-17-23-35)52-45(48)43-37(25-11-6-4-2)26-38(49-30-33-18-12-7-13-19-33)29-41(43)50-31-34-20-14-8-15-21-34/h7-9,12-23,26-29,46H,3-6,10-11,24-25,30-32H2,1-2H3
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496615
PNG
(CHEMBL3134417)
Show SMILES Oc1cc(OC(=O)c2ccc(OCc3ccccc3)cc2OCc2ccccc2)ccc1C(=O)OCc1ccccc1
Show InChI InChI=1S/C35H28O7/c36-32-20-29(17-18-30(32)34(37)41-24-27-14-8-3-9-15-27)42-35(38)31-19-16-28(39-22-25-10-4-1-5-11-25)21-33(31)40-23-26-12-6-2-7-13-26/h1-21,36H,22-24H2
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496610
PNG
(CHEMBL3134420)
Show SMILES OC(=O)c1ccc(OC(=O)c2ccc(O)cc2O)cc1O
Show InChI InChI=1S/C14H10O7/c15-7-1-3-10(11(16)5-7)14(20)21-8-2-4-9(13(18)19)12(17)6-8/h1-6,15-17H,(H,18,19)
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50496616
PNG
(CHEMBL3134415)
Show SMILES CCCCCc1cc(OC(=O)c2c(CCCCC)cc(OCc3ccccc3)cc2OCc2ccccc2)cc(O)c1C(=O)OCc1ccccc1
Show InChI InChI=1S/C45H48O7/c1-3-5-10-24-36-27-39(28-40(46)42(36)44(47)51-32-35-22-16-9-17-23-35)52-45(48)43-37(25-11-6-4-2)26-38(49-30-33-18-12-7-13-19-33)29-41(43)50-31-34-20-14-8-15-21-34/h7-9,12-23,26-29,46H,3-6,10-11,24-25,30-32H2,1-2H3
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50496615
PNG
(CHEMBL3134417)
Show SMILES Oc1cc(OC(=O)c2ccc(OCc3ccccc3)cc2OCc2ccccc2)ccc1C(=O)OCc1ccccc1
Show InChI InChI=1S/C35H28O7/c36-32-20-29(17-18-30(32)34(37)41-24-27-14-8-3-9-15-27)42-35(38)31-19-16-28(39-22-25-10-4-1-5-11-25)21-33(31)40-23-26-12-6-2-7-13-26/h1-21,36H,22-24H2
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496608
PNG
(CHEBI:66955 | CHEMBL3134414)
Show SMILES CCCCCc1cc(O)cc(O)c1C(O)=O
Show InChI InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Yersinia pestis)
BDBM50496613
PNG
(CHEMBL3134404)
Show SMILES CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(CCCCC)c2C(=O)OC(C)(C)Oc2c1
Show InChI InChI=1S/C27H34O7/c1-5-7-9-11-17-13-19(28)15-21(29)23(17)25(30)32-20-14-18(12-10-8-6-2)24-22(16-20)33-27(3,4)34-26(24)31/h13-16,28-29H,5-12H2,1-4H3
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University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50496610
PNG
(CHEMBL3134420)
Show SMILES OC(=O)c1ccc(OC(=O)c2ccc(O)cc2O)cc1O
Show InChI InChI=1S/C14H10O7/c15-7-1-3-10(11(16)5-7)14(20)21-8-2-4-9(13(18)19)12(17)6-8/h1-6,15-17H,(H,18,19)
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UniChem
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50496608
PNG
(CHEBI:66955 | CHEMBL3134414)
Show SMILES CCCCCc1cc(O)cc(O)c1C(O)=O
Show InChI InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis


Medchemcomm 4: (2013)


Article DOI: 10.1039/C3MD00238A
BindingDB Entry DOI: 10.7270/Q23F4SM4
More data for this
Ligand-Target Pair