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Compile Data Set for Download or QSAR

Found 1374 hits Enz. Inhib. hit(s) with Target = 'DNA topoisomerase I'   
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 I


(Mus musculus)
BDBM50249679
PNG
(CHEMBL447069 | edotecarin)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C29H28N4O12/c34-7-10(8-35)31-32-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(32)43)14-4-2-12(38)6-16(14)33(23)45-29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29+/m1/s1
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n/an/an/an/a 1.5n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by protinase K/SDS method


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249689
PNG
(2,10-Dihydroxy-6-({[6-(hydroxymethyl)pyridin-2-yl]...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5cccc(CO)n5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C33H29N5O11/c39-11-14-3-1-2-13(35-14)10-34-37-31(46)24-22-17-6-4-15(41)8-19(17)36-26(22)27-23(25(24)32(37)47)18-7-5-16(42)9-20(18)38(27)49-33-30(45)29(44)28(43)21(12-40)48-33/h1-9,21,28-30,33-34,36,39-45H,10-12H2/t21-,28-,29+,30-,33+/m1/s1
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n/an/an/an/a 3.30n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50086563
PNG
(CHEMBL135492 | NB-506 Analogue)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C28H26N4O10/c33-7-10(8-34)30-32-26(40)20-18-13-3-1-11(36)5-15(13)29-22(18)23-19(21(20)27(32)41)14-4-2-12(37)6-16(14)31(23)28-25(39)24(38)17(9-35)42-28/h1-6,10,17,24-25,28-30,33-39H,7-9H2/t17-,24-,25-,28-/m1/s1
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n/an/an/an/a 8n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect on topoisomerase-I mediated DNA cleavage using supercoiled pBR322 plasmid DNA


Bioorg Med Chem Lett 10: 419-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00004-4
BindingDB Entry DOI: 10.7270/Q2F76BSS
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249684
PNG
(2,10-Dihydroxy-6-[(4-hydroxybenzyl)amino]-13-(beta...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccc(O)cc5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C33H28N4O11/c38-12-21-28(42)29(43)30(44)33(47-21)48-37-20-10-16(41)6-8-18(20)23-25-24(22-17-7-5-15(40)9-19(17)35-26(22)27(23)37)31(45)36(32(25)46)34-11-13-1-3-14(39)4-2-13/h1-10,21,28-30,33-35,38-44H,11-12H2/t21-,28-,29+,30-,33+/m1/s1
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n/an/an/an/a 12n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249688
PNG
(2,10-Dihydroxy-6-{[2-(hydroxymethyl)benzyl]amino}-...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccccc5CO)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C34H30N4O11/c39-12-15-4-2-1-3-14(15)11-35-37-32(46)25-23-18-7-5-16(41)9-20(18)36-27(23)28-24(26(25)33(37)47)19-8-6-17(42)10-21(19)38(28)49-34-31(45)30(44)29(43)22(13-40)48-34/h1-10,22,29-31,34-36,39-45H,11-13H2/t22-,29-,30+,31-,34+/m1/s1
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n/an/an/an/a 16n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50086571
PNG
(CHEMBL135491 | NB-506 Analogue)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C28H26N4O10/c33-7-10(8-34)30-32-26(40)20-18-13-3-1-11(36)5-15(13)29-22(18)23-19(21(20)27(32)41)14-4-2-12(37)6-16(14)31(23)28-25(39)24(38)17(9-35)42-28/h1-6,10,17,24-25,28-30,33-39H,7-9H2/t17-,24+,25-,28-/m1/s1
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n/an/an/an/a 17n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect on topoisomerase-I mediated DNA cleavage using supercoiled pBR322 plasmid DNA


Bioorg Med Chem Lett 10: 419-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00004-4
BindingDB Entry DOI: 10.7270/Q2F76BSS
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50086567
PNG
(CHEMBL133209 | NB-506 Analogue)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n([C@H]3O[C@H](CO)[C@H](O)[C@H]3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C28H26N4O10/c33-7-10(8-34)30-32-26(40)20-18-13-3-1-11(36)5-15(13)29-22(18)23-19(21(20)27(32)41)14-4-2-12(37)6-16(14)31(23)28-25(39)24(38)17(9-35)42-28/h1-6,10,17,24-25,28-30,33-39H,7-9H2/t17-,24+,25-,28+/m1/s1
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n/an/an/an/a 17n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect on topoisomerase-I mediated DNA cleavage using supercoiled pBR322 plasmid DNA


Bioorg Med Chem Lett 10: 419-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00004-4
BindingDB Entry DOI: 10.7270/Q2F76BSS
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249676
PNG
(2,10-Dihydroxy-6-[(quinolin-2-ylmethyl)amino]-13-(...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccc6ccccc6n5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C36H29N5O10/c42-14-24-31(45)32(46)33(47)36(50-24)51-41-23-12-18(44)8-10-20(23)26-28-27(25-19-9-7-17(43)11-22(19)39-29(25)30(26)41)34(48)40(35(28)49)37-13-16-6-5-15-3-1-2-4-21(15)38-16/h1-12,24,31-33,36-37,39,42-47H,13-14H2/t24-,31-,32+,33-,36+/m1/s1
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n/an/an/an/a 17n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249692
PNG
(2,10-Dihydroxy-6-({[3-(hydroxymethyl)pyridin-2-yl]...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ncccc5CO)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C33H29N5O11/c39-11-13-2-1-7-34-19(13)10-35-37-31(46)24-22-16-5-3-14(41)8-18(16)36-26(22)27-23(25(24)32(37)47)17-6-4-15(42)9-20(17)38(27)49-33-30(45)29(44)28(43)21(12-40)48-33/h1-9,21,28-30,33,35-36,39-45H,10-12H2/t21-,28-,29+,30-,33+/m1/s1
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n/an/an/an/a 19n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50086565
PNG
(CHEMBL135881 | NB-506 Analogue)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n([C@@H]3O[C@@H](C(O)CO)[C@@H](O)[C@H]3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-25(41)24(40)26(44-29)17(39)9-36/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17?,24-,25+,26-,29+/m0/s1
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Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect on topoisomerase-I mediated DNA cleavage using supercoiled pBR322 plasmid DNA


Bioorg Med Chem Lett 10: 419-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00004-4
BindingDB Entry DOI: 10.7270/Q2F76BSS
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249686
PNG
(2,10-Dihydroxy-6-[(3-hydroxybenzyl)amino]-13-(beta...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5cccc(O)c5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C33H28N4O11/c38-12-21-28(42)29(43)30(44)33(47-21)48-37-20-10-16(41)5-7-18(20)23-25-24(22-17-6-4-15(40)9-19(17)35-26(22)27(23)37)31(45)36(32(25)46)34-11-13-2-1-3-14(39)8-13/h1-10,21,28-30,33-35,38-44H,11-12H2/t21-,28-,29+,30-,33+/m1/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249678
PNG
(2,10-Dihydroxy-6-[(quinolin-4-ylmethyl)amino]-13-(...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccnc6ccccc56)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C36H29N5O10/c42-14-24-31(45)32(46)33(47)36(50-24)51-41-23-12-17(44)6-8-20(23)26-28-27(25-19-7-5-16(43)11-22(19)39-29(25)30(26)41)34(48)40(35(28)49)38-13-15-9-10-37-21-4-2-1-3-18(15)21/h1-12,24,31-33,36,38-39,42-47H,13-14H2/t24-,31-,32+,33-,36+/m1/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249691
PNG
(2,10-Dihydroxy-6-({[4-(hydroxymethyl)pyridin-2-yl]...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5cc(CO)ccn5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C33H29N5O11/c39-11-13-5-6-34-14(7-13)10-35-37-31(46)24-22-17-3-1-15(41)8-19(17)36-26(22)27-23(25(24)32(37)47)18-4-2-16(42)9-20(18)38(27)49-33-30(45)29(44)28(43)21(12-40)48-33/h1-9,21,28-30,33,35-36,39-45H,10-12H2/t21-,28-,29+,30-,33+/m1/s1
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n/an/an/an/a 22n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249674
PNG
(2,10-Dihydroxy-6-[(pyridin-4-ylmethyl)amino]-13-(b...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccncc5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C32H27N5O10/c38-12-20-27(41)28(42)29(43)32(46-20)47-37-19-10-15(40)2-4-17(19)22-24-23(21-16-3-1-14(39)9-18(16)35-25(21)26(22)37)30(44)36(31(24)45)34-11-13-5-7-33-8-6-13/h1-10,20,27-29,32,34-35,38-43H,11-12H2/t20-,27-,28+,29-,32+/m1/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249687
PNG
(2,10-Dihydroxy-6-{[3-(hydroxymethyl)benzyl]amino}-...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5cccc(CO)c5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C34H30N4O11/c39-12-15-3-1-2-14(8-15)11-35-37-32(46)25-23-18-6-4-16(41)9-20(18)36-27(23)28-24(26(25)33(37)47)19-7-5-17(42)10-21(19)38(28)49-34-31(45)30(44)29(43)22(13-40)48-34/h1-10,22,29-31,34-36,39-45H,11-13H2/t22-,29-,30+,31-,34+/m1/s1
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n/an/an/an/a 22n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249673
PNG
(2,10-Dihydroxy-6-[(pyridin-3-ylmethyl)amino]-13-(b...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5cccnc5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C32H27N5O10/c38-12-20-27(41)28(42)29(43)32(46-20)47-37-19-9-15(40)4-6-17(19)22-24-23(21-16-5-3-14(39)8-18(16)35-25(21)26(22)37)30(44)36(31(24)45)34-11-13-2-1-7-33-10-13/h1-10,20,27-29,32,34-35,38-43H,11-12H2/t20-,27-,28+,29-,32+/m1/s1
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n/an/an/an/a 23n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50249686
PNG
(2,10-Dihydroxy-6-[(3-hydroxybenzyl)amino]-13-(beta...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5cccc(O)c5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C33H28N4O11/c38-12-21-28(42)29(43)30(44)33(47-21)48-37-20-10-16(41)5-7-18(20)23-25-24(22-17-6-4-15(40)9-19(17)35-26(22)27(23)37)31(45)36(32(25)46)34-11-13-2-1-3-14(39)8-13/h1-10,21,28-30,33-35,38-44H,11-12H2/t21-,28-,29+,30-,33+/m1/s1
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n/an/an/an/a 23n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by protinase K/SDS method


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50249688
PNG
(2,10-Dihydroxy-6-{[2-(hydroxymethyl)benzyl]amino}-...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccccc5CO)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C34H30N4O11/c39-12-15-4-2-1-3-14(15)11-35-37-32(46)25-23-18-7-5-16(41)9-20(18)36-27(23)28-24(26(25)33(37)47)19-8-6-17(42)10-21(19)38(28)49-34-31(45)30(44)29(43)22(13-40)48-34/h1-10,22,29-31,34-36,39-45H,11-13H2/t22-,29-,30+,31-,34+/m1/s1
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n/an/an/an/a 24n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of DNA topoisomerase 1 in mouse P388/S cells assessed as formation of topoisomerase 1-DNA complex by protinase K/SDS method


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50086557
PNG
(CHEMBL334337 | NB-506 Analogue)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n([C@H]3C[C@H](O)[C@@H](CO)O3)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C28H26N4O9/c33-8-11(9-34)30-32-27(39)23-21-14-3-1-12(36)5-16(14)29-25(21)26-22(24(23)28(32)40)15-4-2-13(37)6-17(15)31(26)20-7-18(38)19(10-35)41-20/h1-6,11,18-20,29-30,33-38H,7-10H2/t18-,19+,20+/m0/s1
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n/an/an/an/a 25n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect on topoisomerase-I mediated DNA cleavage using supercoiled pBR322 plasmid DNA


Bioorg Med Chem Lett 10: 419-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00004-4
BindingDB Entry DOI: 10.7270/Q2F76BSS
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249668
PNG
(6-(Benzylamino)-2,10-dihydroxy-13-(beta-D-glucopyr...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccccc5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C33H28N4O10/c38-13-21-28(41)29(42)30(43)33(46-21)47-37-20-11-16(40)7-9-18(20)23-25-24(22-17-8-6-15(39)10-19(17)35-26(22)27(23)37)31(44)36(32(25)45)34-12-14-4-2-1-3-5-14/h1-11,21,28-30,33-35,38-43H,12-13H2/t21-,28-,29+,30-,33+/m1/s1
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n/an/an/an/a 25n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249693
PNG
(2,10-Dihydroxy-6-({[4-(hydroxymethyl)pyridin-3-yl]...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5cnccc5CO)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C33H29N5O11/c39-11-13-5-6-34-9-14(13)10-35-37-31(46)24-22-17-3-1-15(41)7-19(17)36-26(22)27-23(25(24)32(37)47)18-4-2-16(42)8-20(18)38(27)49-33-30(45)29(44)28(43)21(12-40)48-33/h1-9,21,28-30,33,35-36,39-45H,10-12H2/t21-,28-,29+,30-,33+/m1/s1
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n/an/an/an/a 25n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50086560
PNG
(CHEMBL338966 | NB-506 Analogue)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25-,26-,29-/m1/s1
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n/an/an/an/a 26n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect on topoisomerase-I mediated DNA cleavage using supercoiled pBR322 plasmid DNA


Bioorg Med Chem Lett 10: 419-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00004-4
BindingDB Entry DOI: 10.7270/Q2F76BSS
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50086576
PNG
(CHEMBL334869 | NB-506 Analogue)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n([C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25-,26-,29+/m1/s1
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n/an/an/an/a 26n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect on topoisomerase-I mediated DNA cleavage using supercoiled pBR322 plasmid DNA


Bioorg Med Chem Lett 10: 419-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00004-4
BindingDB Entry DOI: 10.7270/Q2F76BSS
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249690
PNG
(2,10-Dihydroxy-6-({[5-(hydroxymethyl)pyridin-2-yl]...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccc(CO)cn5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C33H29N5O11/c39-11-13-1-2-14(34-9-13)10-35-37-31(46)24-22-17-5-3-15(41)7-19(17)36-26(22)27-23(25(24)32(37)47)18-6-4-16(42)8-20(18)38(27)49-33-30(45)29(44)28(43)21(12-40)48-33/h1-9,21,28-30,33,35-36,39-45H,10-12H2/t21-,28-,29+,30-,33+/m1/s1
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n/an/an/an/a 27n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249696
PNG
(2,10-Dihydroxy-6-({[3-(hydroxymethyl)pyridin-4-yl]...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccncc5CO)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C33H29N5O11/c39-11-14-9-34-6-5-13(14)10-35-37-31(46)24-22-17-3-1-15(41)7-19(17)36-26(22)27-23(25(24)32(37)47)18-4-2-16(42)8-20(18)38(27)49-33-30(45)29(44)28(43)21(12-40)48-33/h1-9,21,28-30,33,35-36,39-45H,10-12H2/t21-,28-,29+,30-,33+/m1/s1
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n/an/an/an/a 29n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249670
PNG
(6-[(3-Furylmethyl)amino]-2,10-dihydroxy-13-(beta-D...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccoc5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C31H26N4O11/c36-10-19-26(39)27(40)28(41)31(45-19)46-35-18-8-14(38)2-4-16(18)21-23-22(29(42)34(30(23)43)32-9-12-5-6-44-11-12)20-15-3-1-13(37)7-17(15)33-24(20)25(21)35/h1-8,11,19,26-28,31-33,36-41H,9-10H2/t19-,26-,27+,28-,31+/m1/s1
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n/an/an/an/a 30n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249671
PNG
(2,10-Dihydroxy-6-[(1H-pyrrol-2-ylmethyl)amino]-13-...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccc[nH]5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C31H27N5O10/c37-11-19-26(40)27(41)28(42)31(45-19)46-36-18-9-14(39)4-6-16(18)21-23-22(29(43)35(30(23)44)33-10-12-2-1-7-32-12)20-15-5-3-13(38)8-17(15)34-24(20)25(21)36/h1-9,19,26-28,31-34,37-42H,10-11H2/t19-,26-,27+,28-,31+/m1/s1
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n/an/an/an/a 30n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249677
PNG
(2,10-Dihydroxy-6-[(quinolin-3-ylmethyl)amino]-13-(...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5cnc6ccccc6c5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C36H29N5O10/c42-14-24-31(45)32(46)33(47)36(50-24)51-41-23-11-18(44)6-8-20(23)26-28-27(25-19-7-5-17(43)10-22(19)39-29(25)30(26)41)34(48)40(35(28)49)38-13-15-9-16-3-1-2-4-21(16)37-12-15/h1-12,24,31-33,36,38-39,42-47H,13-14H2/t24-,31-,32+,33-,36+/m1/s1
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n/an/an/an/a 30n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50086559
PNG
(CHEMBL135970 | NB-506 Analogue)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C28H26N4O10/c33-7-10(8-34)30-32-26(40)20-18-13-3-1-11(36)5-15(13)29-22(18)23-19(21(20)27(32)41)14-4-2-12(37)6-16(14)31(23)28-25(39)24(38)17(9-35)42-28/h1-6,10,17,24-25,28-30,33-39H,7-9H2/t17-,24-,25-,28+/m1/s1
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n/an/an/an/a 30n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect on topoisomerase-I mediated DNA cleavage using supercoiled pBR322 plasmid DNA


Bioorg Med Chem Lett 10: 419-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00004-4
BindingDB Entry DOI: 10.7270/Q2F76BSS
More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/an/an/a 30n/an/an/an/a


TBA

Assay Description
Inhibitory activity against HeLa cell Topoisomerase II


Citation and Details
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249695
PNG
(2,10-Dihydroxy-6-({[6-(hydroxymethyl)pyridin-3-yl]...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccc(CO)nc5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C33H29N5O11/c39-11-14-2-1-13(9-34-14)10-35-37-31(46)24-22-17-5-3-15(41)7-19(17)36-26(22)27-23(25(24)32(37)47)18-6-4-16(42)8-20(18)38(27)49-33-30(45)29(44)28(43)21(12-40)48-33/h1-9,21,28-30,33,35-36,39-45H,10-12H2/t21-,28-,29+,30-,33+/m1/s1
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n/an/an/an/a 30n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249672
PNG
(2,10-Dihydroxy-6-[(pyridin-2-ylmethyl)amino]-13-(b...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccccn5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C32H27N5O10/c38-12-20-27(41)28(42)29(43)32(46-20)47-37-19-10-15(40)5-7-17(19)22-24-23(21-16-6-4-14(39)9-18(16)35-25(21)26(22)37)30(44)36(31(24)45)34-11-13-3-1-2-8-33-13/h1-10,20,27-29,32,34-35,38-43H,11-12H2/t20-,27-,28+,29-,32+/m1/s1
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n/an/an/an/a 30n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249697
PNG
(2,10-Dihydroxy-6-({[2-(hydroxymethyl)pyridin-4-yl]...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccnc(CO)c5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C33H29N5O11/c39-11-14-7-13(5-6-34-14)10-35-37-31(46)24-22-17-3-1-15(41)8-19(17)36-26(22)27-23(25(24)32(37)47)18-4-2-16(42)9-20(18)38(27)49-33-30(45)29(44)28(43)21(12-40)48-33/h1-9,21,28-30,33,35-36,39-45H,10-12H2/t21-,28-,29+,30-,33+/m1/s1
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n/an/an/an/a 31n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50086575
PNG
(CHEMBL132533 | NB-506 Analogue)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C28H26N4O10/c33-7-10(8-34)30-32-26(40)20-18-13-3-1-11(36)5-15(13)29-22(18)23-19(21(20)27(32)41)14-4-2-12(37)6-16(14)31(23)28-25(39)24(38)17(9-35)42-28/h1-6,10,17,24-25,28-30,33-39H,7-9H2/t17-,24-,25+,28-/m1/s1
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n/an/an/an/a 32n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect on topoisomerase-I mediated DNA cleavage using supercoiled pBR322 plasmid DNA


Bioorg Med Chem Lett 10: 419-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00004-4
BindingDB Entry DOI: 10.7270/Q2F76BSS
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249685
PNG
(2,10-Dihydroxy-6-{[4-(hydroxymethyl)benzyl]amino}-...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccc(CO)cc5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C34H30N4O11/c39-12-15-3-1-14(2-4-15)11-35-37-32(46)25-23-18-7-5-16(41)9-20(18)36-27(23)28-24(26(25)33(37)47)19-8-6-17(42)10-21(19)38(28)49-34-31(45)30(44)29(43)22(13-40)48-34/h1-10,22,29-31,34-36,39-45H,11-13H2/t22-,29-,30+,31-,34+/m1/s1
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n/an/an/an/a 34n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249675
PNG
(2,10-Dihydroxy-6-[(pyrazin-2-ylmethyl)amino]-13-(b...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5cnccn5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C31H26N6O10/c38-11-19-26(41)27(42)28(43)31(46-19)47-37-18-8-14(40)2-4-16(18)21-23-22(20-15-3-1-13(39)7-17(15)35-24(20)25(21)37)29(44)36(30(23)45)34-10-12-9-32-5-6-33-12/h1-9,19,26-28,31,34-35,38-43H,10-11H2/t19-,26-,27+,28-,31+/m1/s1
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n/an/an/an/a 35n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249694
PNG
(2,10-Dihydroxy-6-({[5-(hydroxymethyl)pyridin-3-yl]...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5cncc(CO)c5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C33H29N5O11/c39-11-14-5-13(8-34-9-14)10-35-37-31(46)24-22-17-3-1-15(41)6-19(17)36-26(22)27-23(25(24)32(37)47)18-4-2-16(42)7-20(18)38(27)49-33-30(45)29(44)28(43)21(12-40)48-33/h1-9,21,28-30,33,35-36,39-45H,10-12H2/t21-,28-,29+,30-,33+/m1/s1
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n/an/an/an/a 35n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50083604
PNG
(2,9-dihydroxy-6-(2-hydroxy-1-hydroxymethylethylami...)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n(C3OC(CO)C(O)C(O)C3O)c1c1[nH]c3ccc(O)cc3c21
Show InChI InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-14-5-11(37)2-4-15(14)30-22(18)23-19(21(20)28(33)43)13-3-1-12(38)6-16(13)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2
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n/an/an/an/a 37n/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.


Bioorg Med Chem Lett 9: 3307-12 (2000)


Article DOI: 10.1016/s0960-894x(99)00595-8
BindingDB Entry DOI: 10.7270/Q2KD1X4C
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50249669
PNG
(6-[(2-Furylmethyl)amino]-2,10-dihydroxy-13-(beta-D...)
Show SMILES OC[C@H]1O[C@@H](On2c3cc(O)ccc3c3c4C(=O)N(NCc5ccco5)C(=O)c4c4c5ccc(O)cc5[nH]c4c23)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C31H26N4O11/c36-11-19-26(39)27(40)28(41)31(45-19)46-35-18-9-13(38)4-6-16(18)21-23-22(29(42)34(30(23)43)32-10-14-2-1-7-44-14)20-15-5-3-12(37)8-17(15)33-24(20)25(21)35/h1-9,19,26-28,31-33,36-41H,10-11H2/t19-,26-,27+,28-,31+/m1/s1
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n/an/an/an/a 38n/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer


J Med Chem 52: 3225-37 (2009)


Article DOI: 10.1021/jm801641t
BindingDB Entry DOI: 10.7270/Q23F4PJ0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50164200
PNG
(2,3,9,10-tetrafluoro-13-(5-fluoro-3,4-dihydroxy-6-...)
Show SMILES OCC1OC(C(O)C(O)C1F)n1c2cc(F)c(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)c(F)cc4sc3c12
Show InChI InChI=1S/C26H15F5N2O6S/c27-8-1-6-12(3-10(8)29)33(26-22(36)21(35)19(31)13(5-34)39-26)20-15(6)17-18(25(38)32-24(17)37)16-7-2-9(28)11(30)4-14(7)40-23(16)20/h1-4,13,19,21-22,26,34-36H,5H2,(H,32,37,38)
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n/an/an/an/a 40n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate


J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50086562
PNG
(CHEMBL334360 | NB-506 Analogue)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n([C@@H]3OC[C@@H](O)[C@H]3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C27H24N4O9/c32-7-10(8-33)29-31-25(38)20-18-13-3-1-11(34)5-15(13)28-22(18)23-19(21(20)26(31)39)14-4-2-12(35)6-16(14)30(23)27-24(37)17(36)9-40-27/h1-6,10,17,24,27-29,32-37H,7-9H2/t17-,24-,27-/m1/s1
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n/an/an/an/a 40n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect on topoisomerase-I mediated DNA cleavage using supercoiled pBR322 plasmid DNA


Bioorg Med Chem Lett 10: 419-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00004-4
BindingDB Entry DOI: 10.7270/Q2F76BSS
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50086566
PNG
(CHEMBL336626 | NB-506 Analogue)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n([C@@H]3O[C@H](C(O)CO)[C@@H](O)[C@H]3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-25(41)24(40)26(44-29)17(39)9-36/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17?,24-,25+,26+,29+/m0/s1
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n/an/an/an/a 42n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect on topoisomerase-I mediated DNA cleavage using supercoiled pBR322 plasmid DNA


Bioorg Med Chem Lett 10: 419-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00004-4
BindingDB Entry DOI: 10.7270/Q2F76BSS
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50164201
PNG
(12-(6-aminomethyl-5,5-difluoro-3,4-dihydroxytetrah...)
Show SMILES NCC1OC(C(O)C(O)C1(F)F)n1c2cc(F)c(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)c(F)cc4[nH]c3c12
Show InChI InChI=1S/C26H16F6N4O5/c27-8-1-6-12(3-10(8)29)34-19-15(6)17-18(24(40)35-23(17)39)16-7-2-9(28)11(30)4-13(7)36(20(16)19)25-21(37)22(38)26(31,32)14(5-33)41-25/h1-4,14,21-22,25,34,37-38H,5,33H2,(H,35,39,40)
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n/an/an/an/a 50n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate


J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50036133
PNG
(7-ethyl-7-hydroxy-(7S)-7,8,11,13-tetrahydro-10H-[1...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4cc3Cn1c2=O
Show InChI InChI=1S/C21H16N2O6/c1-2-21(26)13-5-15-18-11(7-23(15)19(24)12(13)8-27-20(21)25)3-10-4-16-17(29-9-28-16)6-14(10)22-18/h3-6,26H,2,7-9H2,1H3/t21-/m0/s1
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n/an/an/an/a 50n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Effective concentration against DNA topoisomerase I


Bioorg Med Chem Lett 14: 5377-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.010
BindingDB Entry DOI: 10.7270/Q2D799WJ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50086570
PNG
(CHEMBL435191 | Edotecarin | NB-506 Analogue)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29-/m1/s1
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n/an/an/an/a 51n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory effect on topoisomerase-I mediated DNA cleavage using supercoiled pBR322 plasmid DNA


Bioorg Med Chem Lett 10: 419-22 (2000)


Article DOI: 10.1016/s0960-894x(00)00004-4
BindingDB Entry DOI: 10.7270/Q2F76BSS
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50083600
PNG
(2,10-dihydroxy-6-(2-hydroxy-1-hydroxymethylethylam...)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n(C3OC(CO)C(O)C(O)C3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2
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n/an/an/an/a 51n/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.


Bioorg Med Chem Lett 9: 3307-12 (2000)


Article DOI: 10.1016/s0960-894x(99)00595-8
BindingDB Entry DOI: 10.7270/Q2KD1X4C
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50076926
PNG
(1,11-dihydroxy-5,7-dioxo-6-phenylcarboxamido-12-(3...)
Show SMILES OCC1OC(C(O)C(O)C1O)n1c2c(O)cccc2c2c3C(=O)N(NC(=O)c4ccccc4)C(=O)c3c3c4cccc(O)c4[nH]c3c12
Show InChI InChI=1S/C33H26N4O10/c38-12-18-27(41)28(42)29(43)33(47-18)36-25-15(9-5-11-17(25)40)20-22-21(19-14-8-4-10-16(39)23(14)34-24(19)26(20)36)31(45)37(32(22)46)35-30(44)13-6-2-1-3-7-13/h1-11,18,27-29,33-34,38-43H,12H2,(H,35,44)
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n/an/an/an/a 52n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
In vitro activity against topoisomerase-I mediated cleavage of supercoiled pBR322 plasmid DNA


Bioorg Med Chem Lett 9: 1219-24 (1999)


Article DOI: 10.1016/s0960-894x(99)00188-2
BindingDB Entry DOI: 10.7270/Q2W37VG0
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/an/an/a 54n/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of topoisomerase-1 in human U251 cells assessed as inhibition of hypoxia-induced HIF-1alpha accumulation in nuclear extract after 6 to 24 ...


Eur J Med Chem 49: 24-40 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.033
BindingDB Entry DOI: 10.7270/Q26D5V4N
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50083608
PNG
(2,9-dihydroxy-6-(2-hydroxy-1-hydroxymethylethylami...)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3cc(O)ccc3n(C3OC(CO)C(O)C(O)C3O)c1c1[nH]c3cc(O)ccc3c21
Show InChI InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-12(38)6-15(13)30-22(18)23-19(21(20)28(33)43)14-5-11(37)2-4-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2
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Article
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n/an/an/an/a 55n/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.


Bioorg Med Chem Lett 9: 3307-12 (2000)


Article DOI: 10.1016/s0960-894x(99)00595-8
BindingDB Entry DOI: 10.7270/Q2KD1X4C
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50083609
PNG
(1,10-dihydroxy-6-(2-hydroxy-1-hydroxymethylethylam...)
Show SMILES OCC(CO)NN1C(=O)c2c(C1=O)c1c3ccc(O)cc3n(C3OC(CO)C(O)C(O)C3O)c1c1[nH]c3c(O)cccc3c21
Show InChI InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)19-17-13-2-1-3-15(38)21(13)30-22(17)23-18(20(19)28(33)43)12-5-4-11(37)6-14(12)32(23)29-26(41)25(40)24(39)16(9-36)44-29/h1-6,10,16,24-26,29-31,34-41H,7-9H2
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UniChem

Similars

Article
PubMed
n/an/an/an/a 55n/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.


Bioorg Med Chem Lett 9: 3307-12 (2000)


Article DOI: 10.1016/s0960-894x(99)00595-8
BindingDB Entry DOI: 10.7270/Q2KD1X4C
More data for this
Ligand-Target Pair
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