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PubMed code 23432612

Compile data set for download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
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 1


(Homo sapiens (Human))		BDBM50008923
PNG
((S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O |r|
Show InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
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n/an/a 2.00E+4n/an/an/an/a7.837



Medical University



Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
DNA topoisomerase 2-alpha


(Homo sapiens (Human))		BDBM50127140
PNG
((-)-etoposide | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-d...)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12 |r|
Show InChI InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
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n/an/a 3.00E+4n/an/an/an/a7.837



Medical University



Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
DNA topoisomerase 2-alpha


(Homo sapiens (Human))		BDBM246599
PNG
(DNA topoisomerase inhibitor, 1)
Show SMILES Cc1nc[nH]c1C(=O)NNC(=S)NC(=O)c1ccccc1
Show InChI InChI=1S/C13H13N5O2S/c1-8-10(15-7-14-8)12(20)17-18-13(21)16-11(19)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)(H,17,20)(H2,16,18,19,21)
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n/an/a 5.00E+4n/an/an/an/a7.837



Medical University



Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))		BDBM246600
PNG
(DNA topoisomerase inhibitor, 2)
Show SMILES O=C(NNC(=S)NC(=O)c1ccccc1)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C17H14N4O2S/c22-15(11-6-2-1-3-7-11)19-17(24)21-20-16(23)14-10-12-8-4-5-9-13(12)18-14/h1-10,18H,(H,20,23)(H2,19,21,22,24)
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n/an/a 5.00E+4n/an/an/an/a7.837



Medical University



Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM246600
PNG
(DNA topoisomerase inhibitor, 2)
Show SMILES O=C(NNC(=S)NC(=O)c1ccccc1)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C17H14N4O2S/c22-15(11-6-2-1-3-7-11)19-17(24)21-20-16(23)14-10-12-8-4-5-9-13(12)18-14/h1-10,18H,(H,20,23)(H2,19,21,22,24)
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n/an/a 1.00E+5n/an/an/an/a7.837



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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM246599
PNG
(DNA topoisomerase inhibitor, 1)
Show SMILES Cc1nc[nH]c1C(=O)NNC(=S)NC(=O)c1ccccc1
Show InChI InChI=1S/C13H13N5O2S/c1-8-10(15-7-14-8)12(20)17-18-13(21)16-11(19)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)(H,17,20)(H2,16,18,19,21)
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n/an/a 1.00E+5n/an/an/an/a7.837



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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))		BDBM246603
PNG
(DNA topoisomerase inhibitor, 5)
Show SMILES Ic1ccc(NC(=S)NNC(=O)C2CCNCC2)cc1
Show InChI InChI=1S/C13H17IN4OS/c14-10-1-3-11(4-2-10)16-13(20)18-17-12(19)9-5-7-15-8-6-9/h1-4,9,15H,5-8H2,(H,17,19)(H2,16,18,20)
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n/an/a 2.50E+5n/an/an/an/a7.837



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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM246604
PNG
(DNA topoisomerase inhibitor, 6)
Show SMILES Brc1ccc(NC(=S)NNC(=O)C2CCNCC2)cc1
Show InChI InChI=1S/C13H17BrN4OS/c14-10-1-3-11(4-2-10)16-13(20)18-17-12(19)9-5-7-15-8-6-9/h1-4,9,15H,5-8H2,(H,17,19)(H2,16,18,20)
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n/an/a 2.50E+5n/an/an/an/a7.837



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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))		BDBM246601
PNG
(DNA topoisomerase inhibitor, 3)
Show SMILES O=C(NNC(=S)Nc1ccccc1)C1CCNCC1
Show InChI InChI=1S/C13H18N4OS/c18-12(10-6-8-14-9-7-10)16-17-13(19)15-11-4-2-1-3-5-11/h1-5,10,14H,6-9H2,(H,16,18)(H2,15,17,19)
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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))		BDBM246602
PNG
(DNA topoisomerase inhibitor, 4)
Show SMILES COc1ccc(NC(=S)NNC(=O)C2CCNCC2)cc1
Show InChI InChI=1S/C14H20N4O2S/c1-20-12-4-2-11(3-5-12)16-14(21)18-17-13(19)10-6-8-15-9-7-10/h2-5,10,15H,6-9H2,1H3,(H,17,19)(H2,16,18,21)
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n/an/a 2.50E+5n/an/an/an/a7.837



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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM246603
PNG
(DNA topoisomerase inhibitor, 5)
Show SMILES Ic1ccc(NC(=S)NNC(=O)C2CCNCC2)cc1
Show InChI InChI=1S/C13H17IN4OS/c14-10-1-3-11(4-2-10)16-13(20)18-17-12(19)9-5-7-15-8-6-9/h1-4,9,15H,5-8H2,(H,17,19)(H2,16,18,20)
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n/an/a 2.50E+5n/an/an/an/a7.837



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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))		BDBM246604
PNG
(DNA topoisomerase inhibitor, 6)
Show SMILES Brc1ccc(NC(=S)NNC(=O)C2CCNCC2)cc1
Show InChI InChI=1S/C13H17BrN4OS/c14-10-1-3-11(4-2-10)16-13(20)18-17-12(19)9-5-7-15-8-6-9/h1-4,9,15H,5-8H2,(H,17,19)(H2,16,18,20)
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n/an/a 2.50E+5n/an/an/an/a7.837



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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM246602
PNG
(DNA topoisomerase inhibitor, 4)
Show SMILES COc1ccc(NC(=S)NNC(=O)C2CCNCC2)cc1
Show InChI InChI=1S/C14H20N4O2S/c1-20-12-4-2-11(3-5-12)16-14(21)18-17-13(19)10-6-8-15-9-7-10/h2-5,10,15H,6-9H2,1H3,(H,17,19)(H2,16,18,21)
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n/an/a 2.50E+5n/an/an/an/a7.837



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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM246601
PNG
(DNA topoisomerase inhibitor, 3)
Show SMILES O=C(NNC(=S)Nc1ccccc1)C1CCNCC1
Show InChI InChI=1S/C13H18N4OS/c18-12(10-6-8-14-9-7-10)16-17-13(19)15-11-4-2-1-3-5-11/h1-5,10,14H,6-9H2,(H,16,18)(H2,15,17,19)
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n/an/a 2.50E+5n/an/an/an/a7.837



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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM246606
PNG
(DNA topoisomerase inhibitor, 8)
Show SMILES CCNC(=S)NNC(=O)C1CCNCC1
Show InChI InChI=1S/C9H18N4OS/c1-2-11-9(15)13-12-8(14)7-3-5-10-6-4-7/h7,10H,2-6H2,1H3,(H,12,14)(H2,11,13,15)
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n/an/a>3.50E+5n/an/an/an/a7.837



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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50127140
PNG
((-)-etoposide | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-d...)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12 |r|
Show InChI InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
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n/an/a>3.50E+5n/an/an/an/a7.837



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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))		BDBM50008923
PNG
((S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O |r|
Show InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
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n/an/a>3.50E+5n/an/an/an/a7.837



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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))		BDBM246605
PNG
(DNA topoisomerase inhibitor, 7)
Show SMILES CCc1ccc(NC(=S)NNC(=O)C2CCNCC2)cc1
Show InChI InChI=1S/C15H22N4OS/c1-2-11-3-5-13(6-4-11)17-15(21)19-18-14(20)12-7-9-16-10-8-12/h3-6,12,16H,2,7-10H2,1H3,(H,18,20)(H2,17,19,21)
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n/an/a>3.50E+5n/an/an/an/a7.837



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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))		BDBM246606
PNG
(DNA topoisomerase inhibitor, 8)
Show SMILES CCNC(=S)NNC(=O)C1CCNCC1
Show InChI InChI=1S/C9H18N4OS/c1-2-11-9(15)13-12-8(14)7-3-5-10-6-4-7/h7,10H,2-6H2,1H3,(H,12,14)(H2,11,13,15)
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n/an/a>3.50E+5n/an/an/an/a7.837



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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM246605
PNG
(DNA topoisomerase inhibitor, 7)
Show SMILES CCc1ccc(NC(=S)NNC(=O)C2CCNCC2)cc1
Show InChI InChI=1S/C15H22N4OS/c1-2-11-3-5-13(6-4-11)17-15(21)19-18-14(20)12-7-9-16-10-8-12/h3-6,12,16H,2,7-10H2,1H3,(H,18,20)(H2,17,19,21)
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Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...

J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%