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Compile Data Set for Download or QSAR

Found 1467 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 IV


(Escherichia coli (strain K12))
BDBM24616
PNG
(1-(6-(4-(Cyclopropylcarbamoyl)-1H-imidazol-1-yl)-4...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-c1ccccn1
Show InChI InChI=1S/C22H22N8O2/c1-2-23-22(32)29-21-27-17-10-14(9-15(19(17)28-21)16-5-3-4-8-24-16)30-11-18(25-12-30)20(31)26-13-6-7-13/h3-5,8-13H,2,6-7H2,1H3,(H,26,31)(H3,23,27,28,29,32)
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7n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24617
PNG
(3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(1-methyl-2-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1ccn(C)c(=O)c1)-c1ncccc1F
Show InChI InChI=1S/C21H19FN6O2/c1-3-23-21(30)27-20-25-16-10-13(12-6-8-28(2)17(29)11-12)9-14(19(16)26-20)18-15(22)5-4-7-24-18/h4-11H,3H2,1-2H3,(H3,23,25,26,27,30)
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11n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24615
PNG
(Benzimidazole urea analogue, 19 | N-cyclopropyl-1-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-n1cccn1
Show InChI InChI=1S/C20H21N9O2/c1-2-21-20(31)27-19-25-14-8-13(9-16(17(14)26-19)29-7-3-6-23-29)28-10-15(22-11-28)18(30)24-12-4-5-12/h3,6-12H,2,4-5H2,1H3,(H,24,30)(H3,21,25,26,27,31)
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12n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24609
PNG
(3-ethyl-1-[7-(pyridin-2-yl)-5-(pyridin-3-yl)-1H-1,...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ccccn1
Show InChI InChI=1S/C20H18N6O/c1-2-22-20(27)26-19-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)25-19)16-7-3-4-9-23-16/h3-12H,2H2,1H3,(H3,22,24,25,26,27)
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14n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24611
PNG
(3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(pyridin-3-y...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ncccc1F
Show InChI InChI=1S/C20H17FN6O/c1-2-23-20(28)27-19-25-16-10-13(12-5-3-7-22-11-12)9-14(18(16)26-19)17-15(21)6-4-8-24-17/h3-11H,2H2,1H3,(H3,23,25,26,27,28)
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23n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24606
PNG
(Benzimidazole urea analogue, 10 | methyl 2-[(ethyl...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)C(=O)OC
Show InChI InChI=1S/C17H17N5O3/c1-3-19-17(24)22-16-20-13-8-11(10-5-4-6-18-9-10)7-12(14(13)21-16)15(23)25-2/h4-9H,3H2,1-2H3,(H3,19,20,21,22,24)
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35n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24608
PNG
(3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyridin-3-yl)-1H...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-n1cccn1
Show InChI InChI=1S/C18H17N7O/c1-2-20-18(26)24-17-22-14-9-13(12-5-3-6-19-11-12)10-15(16(14)23-17)25-8-4-7-21-25/h3-11H,2H2,1H3,(H3,20,22,23,24,26)
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46n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24614
PNG
(3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cncnc1)-n1cccn1
Show InChI InChI=1S/C17H16N8O/c1-2-20-17(26)24-16-22-13-6-11(12-8-18-10-19-9-12)7-14(15(13)23-16)25-5-3-4-21-25/h3-10H,2H2,1H3,(H3,20,22,23,24,26)
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58n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24601
PNG
(Benzimidazole urea analogue, 5 | N-cyclopropyl-1-{...)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1
Show InChI InChI=1S/C17H18FN7O2/c1-2-19-17(27)24-16-22-11-5-10(18)14(6-12(11)23-16)25-7-13(20-8-25)15(26)21-9-3-4-9/h5-9H,2-4H2,1H3,(H,21,26)(H3,19,22,23,24,27)
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78n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM282
PNG
((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r|
Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
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110n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24607
PNG
(2-[(ethylcarbamoyl)amino]-N-methyl-5-(pyridin-3-yl...)
Show SMILES CCNC(=O)Nc1nc2cc(cc(C(=O)NC)c2[nH]1)-c1cccnc1
Show InChI InChI=1S/C17H18N6O2/c1-3-20-17(25)23-16-21-13-8-11(10-5-4-6-19-9-10)7-12(14(13)22-16)15(24)18-2/h4-9H,3H2,1-2H3,(H,18,24)(H3,20,21,22,23,25)
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150n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028339
PNG
(6-(3-Chloromethyl-4-methyl-phenylamino)-1H-pyrimid...)
Show SMILES Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1CCl
Show InChI InChI=1S/C12H12ClN3O2/c1-7-2-3-9(4-8(7)6-13)14-10-5-11(17)16-12(18)15-10/h2-5H,6H2,1H3,(H3,14,15,16,17,18)
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150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50077606
PNG
(6-(3-Ethyl-4-methyl-phenylamino)-1H-pyrimidine-2,4...)
Show SMILES CCc1cc(Nc2cc(=O)[nH]c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C13H15N3O2/c1-3-9-6-10(5-4-8(9)2)14-11-7-12(17)16-13(18)15-11/h4-7H,3H2,1-2H3,(H3,14,15,16,17,18)
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190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028339
PNG
(6-(3-Chloromethyl-4-methyl-phenylamino)-1H-pyrimid...)
Show SMILES Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1CCl
Show InChI InChI=1S/C12H12ClN3O2/c1-7-2-3-9(4-8(7)6-13)14-10-5-11(17)16-12(18)15-10/h2-5H,6H2,1H3,(H3,14,15,16,17,18)
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260n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)


J Med Chem 23: 34-8 (1980)


BindingDB Entry DOI: 10.7270/Q2125RPK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028339
PNG
(6-(3-Chloromethyl-4-methyl-phenylamino)-1H-pyrimid...)
Show SMILES Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1CCl
Show InChI InChI=1S/C12H12ClN3O2/c1-7-2-3-9(4-8(7)6-13)14-10-5-11(17)16-12(18)15-10/h2-5H,6H2,1H3,(H3,14,15,16,17,18)
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260n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028359
PNG
(6-(3-Iodo-4-methyl-phenylamino)-1H-pyrimidine-2,4-...)
Show SMILES Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1I
Show InChI InChI=1S/C11H10IN3O2/c1-6-2-3-7(4-8(6)12)13-9-5-10(16)15-11(17)14-9/h2-5H,1H3,(H3,13,14,15,16,17)
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280n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028342
PNG
(6-(3,4-Dichloro-phenylamino)-1H-pyrimidine-2,4-dio...)
Show SMILES Clc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1Cl
Show InChI InChI=1S/C10H7Cl2N3O2/c11-6-2-1-5(3-7(6)12)13-8-4-9(16)15-10(17)14-8/h1-4H,(H3,13,14,15,16,17)
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330n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028359
PNG
(6-(3-Iodo-4-methyl-phenylamino)-1H-pyrimidine-2,4-...)
Show SMILES Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1I
Show InChI InChI=1S/C11H10IN3O2/c1-6-2-3-7(4-8(6)12)13-9-5-10(16)15-11(17)14-9/h2-5H,1H3,(H3,13,14,15,16,17)
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380n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028359
PNG
(6-(3-Iodo-4-methyl-phenylamino)-1H-pyrimidine-2,4-...)
Show SMILES Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1I
Show InChI InChI=1S/C11H10IN3O2/c1-6-2-3-7(4-8(6)12)13-9-5-10(16)15-11(17)14-9/h2-5H,1H3,(H3,13,14,15,16,17)
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380n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)


J Med Chem 23: 34-8 (1980)


BindingDB Entry DOI: 10.7270/Q2125RPK
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24612
PNG
(1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiaz...)
Show SMILES CCNC(=O)Nc1nc2cc(cc(OCc3ccccc3)c2[nH]1)-c1cccnc1
Show InChI InChI=1S/C22H21N5O2/c1-2-24-22(28)27-21-25-18-11-17(16-9-6-10-23-13-16)12-19(20(18)26-21)29-14-15-7-4-3-5-8-15/h3-13H,2,14H2,1H3,(H3,24,25,26,27,28)
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390n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50142519
PNG
(CHEMBL47027 | N-[2-(3,4,5-triihydroxy-benzoylamino...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)Nc1ccccc1NC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C20H16N2O8/c23-13-5-9(6-14(24)17(13)27)19(29)21-11-3-1-2-4-12(11)22-20(30)10-7-15(25)18(28)16(26)8-10/h1-8,23-28H,(H,21,29)(H,22,30)
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400n/an/an/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition of relaxation activities of DNA topoisomerase I with respect to pBR322 DNA


Bioorg Med Chem Lett 14: 1669-72 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.060
BindingDB Entry DOI: 10.7270/Q2GX4B0X
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50022163
PNG
(6-(Indan-5-ylamino)-1H-pyrimidine-2,4-dione | CHEM...)
Show SMILES O=c1cc(Nc2ccc3CCCc3c2)[nH]c(=O)[nH]1
Show InChI InChI=1S/C13H13N3O2/c17-12-7-11(15-13(18)16-12)14-10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H3,14,15,16,17,18)
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400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration producing 50% inhibition of Bacillus subtilis DNA topoisomerase III in the presence of dGTP using DNA Polymerase assay


J Med Chem 29: 676-81 (1986)


BindingDB Entry DOI: 10.7270/Q2MP528D
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50022163
PNG
(6-(Indan-5-ylamino)-1H-pyrimidine-2,4-dione | CHEM...)
Show SMILES O=c1cc(Nc2ccc3CCCc3c2)[nH]c(=O)[nH]1
Show InChI InChI=1S/C13H13N3O2/c17-12-7-11(15-13(18)16-12)14-10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H3,14,15,16,17,18)
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420n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)


J Med Chem 23: 34-8 (1980)


BindingDB Entry DOI: 10.7270/Q2125RPK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50022163
PNG
(6-(Indan-5-ylamino)-1H-pyrimidine-2,4-dione | CHEM...)
Show SMILES O=c1cc(Nc2ccc3CCCc3c2)[nH]c(=O)[nH]1
Show InChI InChI=1S/C13H13N3O2/c17-12-7-11(15-13(18)16-12)14-10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H3,14,15,16,17,18)
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420n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028341
PNG
(6-(3-Chloro-4-methyl-phenylamino)-1H-pyrimidine-2,...)
Show SMILES Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1Cl
Show InChI InChI=1S/C11H10ClN3O2/c1-6-2-3-7(4-8(6)12)13-9-5-10(16)15-11(17)14-9/h2-5H,1H3,(H3,13,14,15,16,17)
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630n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)


J Med Chem 23: 34-8 (1980)


BindingDB Entry DOI: 10.7270/Q2125RPK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028341
PNG
(6-(3-Chloro-4-methyl-phenylamino)-1H-pyrimidine-2,...)
Show SMILES Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1Cl
Show InChI InChI=1S/C11H10ClN3O2/c1-6-2-3-7(4-8(6)12)13-9-5-10(16)15-11(17)14-9/h2-5H,1H3,(H3,13,14,15,16,17)
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630n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24602
PNG
(3-ethyl-1-[6-fluoro-5-(pyridin-3-yl)-1H-1,3-benzod...)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)cc2[nH]1)-c1cccnc1
Show InChI InChI=1S/C15H14FN5O/c1-2-18-15(22)21-14-19-12-6-10(9-4-3-5-17-8-9)11(16)7-13(12)20-14/h3-8H,2H2,1H3,(H3,18,19,20,21,22)
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680n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24613
PNG
(3-ethyl-1-[6-methoxy-5-(2-methoxypyrimidin-5-yl)-1...)
Show SMILES CCNC(=O)Nc1nc2cc(c(OC)cc2[nH]1)-c1cnc(OC)nc1
Show InChI InChI=1S/C16H18N6O3/c1-4-17-15(23)22-14-20-11-5-10(13(24-2)6-12(11)21-14)9-7-18-16(25-3)19-8-9/h5-8H,4H2,1-3H3,(H3,17,20,21,22,23)
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680n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028341
PNG
(6-(3-Chloro-4-methyl-phenylamino)-1H-pyrimidine-2,...)
Show SMILES Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1Cl
Show InChI InChI=1S/C11H10ClN3O2/c1-6-2-3-7(4-8(6)12)13-9-5-10(16)15-11(17)14-9/h2-5H,1H3,(H3,13,14,15,16,17)
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839n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028327
PNG
(6-(4-Bromo-3-methyl-phenylamino)-1H-pyrimidine-2,4...)
Show SMILES Cc1cc(Nc2cc(=O)[nH]c(=O)[nH]2)ccc1Br
Show InChI InChI=1S/C11H10BrN3O2/c1-6-4-7(2-3-8(6)12)13-9-5-10(16)15-11(17)14-9/h2-5H,1H3,(H3,13,14,15,16,17)
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849n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028350
PNG
(6-(3,4-Dimethyl-phenylamino)-1H-pyrimidine-2,4-dio...)
Show SMILES Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1C
Show InChI InChI=1S/C12H13N3O2/c1-7-3-4-9(5-8(7)2)13-10-6-11(16)15-12(17)14-10/h3-6H,1-2H3,(H3,13,14,15,16,17)
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920n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028350
PNG
(6-(3,4-Dimethyl-phenylamino)-1H-pyrimidine-2,4-dio...)
Show SMILES Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1C
Show InChI InChI=1S/C12H13N3O2/c1-7-3-4-9(5-8(7)2)13-10-6-11(16)15-12(17)14-10/h3-6H,1-2H3,(H3,13,14,15,16,17)
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920n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)


J Med Chem 23: 34-8 (1980)


BindingDB Entry DOI: 10.7270/Q2125RPK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028342
PNG
(6-(3,4-Dichloro-phenylamino)-1H-pyrimidine-2,4-dio...)
Show SMILES Clc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1Cl
Show InChI InChI=1S/C10H7Cl2N3O2/c11-6-2-1-5(3-7(6)12)13-8-4-9(16)15-10(17)14-8/h1-4H,(H3,13,14,15,16,17)
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929n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028342
PNG
(6-(3,4-Dichloro-phenylamino)-1H-pyrimidine-2,4-dio...)
Show SMILES Clc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1Cl
Show InChI InChI=1S/C10H7Cl2N3O2/c11-6-2-1-5(3-7(6)12)13-8-4-9(16)15-10(17)14-8/h1-4H,(H3,13,14,15,16,17)
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930n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)


J Med Chem 23: 34-8 (1980)


BindingDB Entry DOI: 10.7270/Q2125RPK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028327
PNG
(6-(4-Bromo-3-methyl-phenylamino)-1H-pyrimidine-2,4...)
Show SMILES Cc1cc(Nc2cc(=O)[nH]c(=O)[nH]2)ccc1Br
Show InChI InChI=1S/C11H10BrN3O2/c1-6-4-7(2-3-8(6)12)13-9-5-10(16)15-11(17)14-9/h2-5H,1H3,(H3,13,14,15,16,17)
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1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)


J Med Chem 23: 34-8 (1980)


BindingDB Entry DOI: 10.7270/Q2125RPK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028327
PNG
(6-(4-Bromo-3-methyl-phenylamino)-1H-pyrimidine-2,4...)
Show SMILES Cc1cc(Nc2cc(=O)[nH]c(=O)[nH]2)ccc1Br
Show InChI InChI=1S/C11H10BrN3O2/c1-6-4-7(2-3-8(6)12)13-9-5-10(16)15-11(17)14-9/h2-5H,1H3,(H3,13,14,15,16,17)
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1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24600
PNG
(3-ethyl-1-[5-(pyrimidin-5-yl)-1H-1,3-benzodiazol-2...)
Show SMILES CCNC(=O)Nc1nc2cc(ccc2[nH]1)-c1cncnc1
Show InChI InChI=1S/C14H14N6O/c1-2-17-14(21)20-13-18-11-4-3-9(5-12(11)19-13)10-6-15-8-16-7-10/h3-8H,2H2,1H3,(H3,17,18,19,20,21)
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1.10E+3n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24610
PNG
(1-[5,7-bis(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-...)
Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1cccnc1
Show InChI InChI=1S/C20H18N6O/c1-2-23-20(27)26-19-24-17-10-15(13-5-3-7-21-11-13)9-16(18(17)25-19)14-6-4-8-22-12-14/h3-12H,2H2,1H3,(H3,23,24,25,26,27)
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1.30E+3n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24603
PNG
(3-ethyl-1-[6-methyl-5-(pyridin-3-yl)-1H-1,3-benzod...)
Show SMILES CCNC(=O)Nc1nc2cc(c(C)cc2[nH]1)-c1cccnc1
Show InChI InChI=1S/C16H17N5O/c1-3-18-16(22)21-15-19-13-7-10(2)12(8-14(13)20-15)11-5-4-6-17-9-11/h4-9H,3H2,1-2H3,(H3,18,19,20,21,22)
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1.40E+3n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50077606
PNG
(6-(3-Ethyl-4-methyl-phenylamino)-1H-pyrimidine-2,4...)
Show SMILES CCc1cc(Nc2cc(=O)[nH]c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C13H15N3O2/c1-3-9-6-10(5-4-8(9)2)14-11-7-12(17)16-13(18)15-11/h4-7H,3H2,1-2H3,(H3,14,15,16,17,18)
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1.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50022163
PNG
(6-(Indan-5-ylamino)-1H-pyrimidine-2,4-dione | CHEM...)
Show SMILES O=c1cc(Nc2ccc3CCCc3c2)[nH]c(=O)[nH]1
Show InChI InChI=1S/C13H13N3O2/c17-12-7-11(15-13(18)16-12)14-10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H3,14,15,16,17,18)
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1.95E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50022167
PNG
(2-Amino-6-(indan-5-ylamino)-3H-pyrimidin-4-one | C...)
Show SMILES Nc1nc(Nc2ccc3CCCc3c2)cc(=O)[nH]1
Show InChI InChI=1S/C13H14N4O/c14-13-16-11(7-12(18)17-13)15-10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H4,14,15,16,17,18)
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2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration producing 50% inhibition of Bacillus subtilis DNA topoisomerase III in the presence of dATP using DNA Polymerase assay


J Med Chem 29: 676-81 (1986)


BindingDB Entry DOI: 10.7270/Q2MP528D
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24598
PNG
(3-ethyl-1-[5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-y...)
Show SMILES CCNC(=O)Nc1nc2ccc(cc2[nH]1)-c1cccnc1
Show InChI InChI=1S/C15H15N5O/c1-2-17-15(21)20-14-18-12-6-5-10(8-13(12)19-14)11-4-3-7-16-9-11/h3-9H,2H2,1H3,(H3,17,18,19,20,21)
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2.30E+3n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50366826
PNG
(DR-3355 | Floxacin | Iquix | LEVOFLOXACIN | Levaqu...)
Show SMILES C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O |r|
Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
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2.49E+3n/an/an/an/an/an/an/an/a



Kansas University

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor


J Med Chem 30: 2283-6 (1987)

More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028320
PNG
(6-(3-Ethyl-phenylamino)-1H-pyrimidine-2,4-dione | ...)
Show SMILES CCc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1
Show InChI InChI=1S/C12H13N3O2/c1-2-8-4-3-5-9(6-8)13-10-7-11(16)15-12(17)14-10/h3-7H,2H2,1H3,(H3,13,14,15,16,17)
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2.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028320
PNG
(6-(3-Ethyl-phenylamino)-1H-pyrimidine-2,4-dione | ...)
Show SMILES CCc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1
Show InChI InChI=1S/C12H13N3O2/c1-2-8-4-3-5-9(6-8)13-10-7-11(16)15-12(17)14-10/h3-7H,2H2,1H3,(H3,13,14,15,16,17)
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2.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Bacillus subtilis DNA topoisomerase III (wild type)


J Med Chem 23: 34-8 (1980)


BindingDB Entry DOI: 10.7270/Q2125RPK
More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM50045000
PNG
((NFLX)1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1
Show InChI InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
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3.13E+3n/an/an/an/an/an/an/an/a



Kansas University

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor


J Med Chem 30: 2283-6 (1987)

More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24605
PNG
(3-ethyl-1-[6-(piperidin-1-yl)-5-(pyridin-3-yl)-1H-...)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(cc2[nH]1)N1CCCCC1
Show InChI InChI=1S/C20H24N6O/c1-2-22-20(27)25-19-23-16-11-15(14-7-6-8-21-13-14)18(12-17(16)24-19)26-9-4-3-5-10-26/h6-8,11-13H,2-5,9-10H2,1H3,(H3,22,23,24,25,27)
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3.30E+3n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
DNA topoisomerase III


(Bacillus subtilis)
BDBM50028350
PNG
(6-(3,4-Dimethyl-phenylamino)-1H-pyrimidine-2,4-dio...)
Show SMILES Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1C
Show InChI InChI=1S/C12H13N3O2/c1-7-3-4-9(5-8(7)2)13-10-6-11(16)15-12(17)14-10/h3-6H,1-2H3,(H3,13,14,15,16,17)
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3.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).


J Med Chem 27: 181-5 (1984)


BindingDB Entry DOI: 10.7270/Q2Q241FK
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24604
PNG
(3-ethyl-1-[6-methoxy-5-(pyridin-3-yl)-1H-1,3-benzo...)
Show SMILES CCNC(=O)Nc1nc2cc(c(OC)cc2[nH]1)-c1cccnc1
Show InChI InChI=1S/C16H17N5O2/c1-3-18-16(22)21-15-19-12-7-11(10-5-4-6-17-9-10)14(23-2)8-13(12)20-15/h4-9H,3H2,1-2H3,(H3,18,19,20,21,22)
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3.50E+3n/an/an/an/an/an/an/an/a



Vertex



Assay Description
Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
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