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Found 77 hits Enz. Inhib. hit(s) with Target = 'DNA topoisomerase I' AND taxid = 10090   
Target
(Institution)
LigandTarget
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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7 -47.3n/an/an/an/an/a7.530



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 ...


Citation and Details
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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PubMed
11 -46.2n/an/an/an/an/a7.530



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 ...


Citation and Details
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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12 -46.0n/an/an/an/an/a7.530



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 ...


Citation and Details
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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14 -45.6n/an/an/an/an/a7.530



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 ...


Citation and Details
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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23 -44.3n/an/an/an/an/a7.530



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 ...


Citation and Details
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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35 -43.3n/an/an/an/an/a7.530



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 ...


Citation and Details
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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46 -42.6n/an/an/an/an/a7.530



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 ...


Citation and Details
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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58 -42.0n/an/an/an/an/a7.530



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 ...


Citation and Details
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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78 -41.3n/an/an/an/an/a7.530



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 ...


Citation and Details
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 CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
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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110 -40.4n/an/an/an/an/a7.530



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 ...


Citation and Details
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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150 -39.6n/an/an/an/an/a7.530



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 ...


Citation and Details
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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390 -37.2n/an/an/an/an/a7.530



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 ...


Citation and Details
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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680 -35.8n/an/an/an/an/a7.530



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 ...


Citation and Details
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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680 -35.8n/an/an/an/an/a7.530



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 ...


Citation and Details
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+3 -34.6n/an/an/an/an/a7.530



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 ...


Citation and Details
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+3 -34.2n/an/an/an/an/a7.530



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 ...


Citation and Details
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+3 -34.0n/an/an/an/an/a7.530



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 ...


Citation and Details
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+3 -32.7n/an/an/an/an/a7.530



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 ...


Citation and Details
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+3 -31.8n/an/an/an/an/a7.530



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 ...


Citation and Details
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+3 -31.7n/an/an/an/an/a7.530



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 ...


Citation and Details
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24599
PNG
(3-ethyl-1-(5-phenyl-1H-1,3-benzodiazol-2-yl)urea |...)
Show SMILES CCNC(=O)Nc1nc2ccc(cc2[nH]1)-c1ccccc1
Show InChI InChI=1S/C16H16N4O/c1-2-17-16(21)20-15-18-13-9-8-12(10-14(13)19-15)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H3,17,18,19,20,21)
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9.50E+3 -29.1n/an/an/an/an/a7.530



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 ...


Citation and Details
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Escherichia coli (strain K12))
BDBM24597
PNG
(Benzimidazole carbamate analogue, 1 | ethyl N-{5-[...)
Show SMILES CCOC(=O)Nc1nc2ccc(C=Cc3ccc(O)cc3)cc2[nH]1
Show InChI InChI=1S/C18H17N3O3/c1-2-24-18(23)21-17-19-15-10-7-13(11-16(15)20-17)4-3-12-5-8-14(22)9-6-12/h3-11,22H,2H2,1H3,(H2,19,20,21,23)
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>6.00E+4>-24.5n/an/an/an/an/a7.530



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 ...


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


(Mus musculus)
BDBM50242319
PNG
(4-hydroxysaprothoquinone | CHEMBL453303)
Show SMILES CC(C)C1=Cc2ccc(C)c(CCCC(C)(C)O)c2C(=O)C1=O
Show InChI InChI=1S/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H3
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n/an/a 800n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of topoisomerase 1 extracted from mouse EAC cells assessed as inhibition of Escherichia coli pBR322 relaxation


J Nat Prod 65: 1016-20 (2002)

More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Bacillus subtilis)
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/a 1.70E+3n/an/an/an/a7.530



Microbiotix



Assay Description
The 50% inhibitory concentration (IC50) is defined as the concentration of compound that inhibits the decatenation of kinetoplast DNA by 50%.


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


(Mus musculus)
BDBM50092821
PNG
((R)-4-Ethyl-4-methyl-1,4a,12,13a-tetrahydro-4H-2-o...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccccc12
Show InChI InChI=1S/C22H20N2O4/c1-3-12-13-7-5-6-8-17(13)23-19-14(12)10-24-18(19)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h5-9,27H,3-4,10-11H2,1-2H3/t22-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Life Science Research Center

Curated by ChEMBL


Assay Description
Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay


J Med Chem 44: 1594-602 (2001)

More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Bacillus subtilis)
BDBM21689
PNG
(1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-...)
Show SMILES CC1CN(CCN1)c1c(F)cc2c(c1F)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C18H19F2N3O3/c1-9-7-22(5-4-21-9)16-13(19)6-11-15(14(16)20)23(10-2-3-10)8-12(17(11)24)18(25)26/h6,8-10,21H,2-5,7H2,1H3,(H,25,26)
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n/an/a 4.20E+3n/an/an/an/a7.530



Microbiotix



Assay Description
The 50% inhibitory concentration (IC50) is defined as the concentration of compound that inhibits the decatenation of kinetoplast DNA by 50%.


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


(Mus musculus)
BDBM50099251
PNG
(9,16-diethyl-9-hydroxy-(9S)-2,3,9,10,13,15-hexahyd...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc3OCCNc3c12
Show InChI InChI=1S/C24H23N3O5/c1-3-12-13-10-27-17(9-15-14(22(27)28)11-32-23(29)24(15,30)4-2)20(13)26-16-5-6-18-21(19(12)16)25-7-8-31-18/h5-6,9,25,30H,3-4,7-8,10-11H2,1-2H3/t24-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Life Science Research Center

Curated by ChEMBL


Assay Description
Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay


J Med Chem 44: 1594-602 (2001)

More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
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
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 1.20E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition topoisomerase 1 in mouse NIH/3T3 cells assessed as conversion of supercoiled pBR322 DNA to relaxed form


J Nat Prod 64: 204-7 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I


(Mus musculus)
BDBM50099248
PNG
(1,9-diethyl-9-hydroxy-(9S)-2,3,9,10,13,15-hexahydr...)
Show SMILES CCN1CCOc2ccc3nc-4c(Cn5c-4cc4c(COC(=O)[C@]4(O)CC)c5=O)cc3c12
Show InChI InChI=1S/C24H23N3O5/c1-3-24(30)16-10-18-20-13(11-27(18)22(28)15(16)12-32-23(24)29)9-14-17(25-20)5-6-19-21(14)26(4-2)7-8-31-19/h5-6,9-10,30H,3-4,7-8,11-12H2,1-2H3/t24-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Life Science Research Center

Curated by ChEMBL


Assay Description
Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay


J Med Chem 44: 1594-602 (2001)

More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50099250
PNG
(2-[9-ethyl-9-hydroxy-10,13-dioxo-(9S)-2,3,9,10,13,...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc5OCCN(CC#N)c5c4cc3Cn1c2=O
Show InChI InChI=1S/C24H20N4O5/c1-2-24(31)16-10-18-20-13(11-28(18)22(29)15(16)12-33-23(24)30)9-14-17(26-20)3-4-19-21(14)27(6-5-25)7-8-32-19/h3-4,9-10,31H,2,6-8,11-12H2,1H3/t24-/m0/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



Life Science Research Center

Curated by ChEMBL


Assay Description
Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay


J Med Chem 44: 1594-602 (2001)

More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
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/a 2.00E+4n/an/an/an/an/an/a



Life Science Research Center

Curated by ChEMBL


Assay Description
Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay


J Med Chem 44: 1594-602 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I


(Mus musculus)
BDBM50099246
PNG
(9-ethyl-9-hydroxy-1-methyl-(9S)-2,3,9,10,13,15-hex...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc5OCCN(C)c5c4cc3Cn1c2=O
Show InChI InChI=1S/C23H21N3O5/c1-3-23(29)15-9-17-19-12(10-26(17)21(27)14(15)11-31-22(23)28)8-13-16(24-19)4-5-18-20(13)25(2)6-7-30-18/h4-5,8-9,29H,3,6-7,10-11H2,1-2H3/t23-/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Life Science Research Center

Curated by ChEMBL


Assay Description
Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay


J Med Chem 44: 1594-602 (2001)

More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
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
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 4.00E+4n/an/an/an/an/an/a



Life Science Research Center

Curated by ChEMBL


Assay Description
Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay


J Med Chem 44: 1594-602 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I


(Mus musculus)
BDBM50099244
PNG
(9-ethyl-9-hydroxy-(9S)-2,3,9,10,13,15-hexahydro-1H...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc5OCCNc5c4cc3Cn1c2=O
Show InChI InChI=1S/C22H19N3O5/c1-2-22(28)14-8-16-18-11(9-25(16)20(26)13(14)10-30-21(22)27)7-12-15(24-18)3-4-17-19(12)23-5-6-29-17/h3-4,7-8,23,28H,2,5-6,9-10H2,1H3/t22-/m0/s1
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n/an/a 4.10E+4n/an/an/an/an/an/a



Life Science Research Center

Curated by ChEMBL


Assay Description
Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay


J Med Chem 44: 1594-602 (2001)

More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Bacillus subtilis)
BDBM21688
PNG
(1-cyclopropyl-7-[4-(4-{4-[(3-ethyl-4-methylphenyl)...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3C)c3c(F)cc4c(c3F)n(cc(C(O)=O)c4=O)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H40F2N6O5/c1-4-22-15-23(8-7-20(22)2)38-28-17-29(44)42(35(48)39-28)12-6-5-11-40-13-14-41(18-21(40)3)32-27(36)16-25-31(30(32)37)43(24-9-10-24)19-26(33(25)45)34(46)47/h7-8,15-17,19,21,24,38H,4-6,9-14,18H2,1-3H3,(H,39,48)(H,46,47)
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n/an/a 4.36E+4n/an/an/an/a7.530



Microbiotix



Assay Description
The 50% inhibitory concentration (IC50) is defined as the concentration of compound that inhibits the decatenation of kinetoplast DNA by 50%.


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


(Mus musculus)
BDBM50242374
PNG
(CHEMBL505529 | topostatin)
Show SMILES CCCCCCCC(C)CC=C(C)C=CC(=O)C(C)CCC1OC(=O)[C@H](CC(OS(O)(=O)=O)C(N)=O)NC(=O)[C@@H](C)CNC(=O)C(=C)NC(=O)C1C
Show InChI InChI=1S/C36H58N4O11S/c1-8-9-10-11-12-13-22(2)14-15-23(3)16-18-29(41)24(4)17-19-30-26(6)34(44)39-27(7)35(45)38-21-25(5)33(43)40-28(36(46)50-30)20-31(32(37)42)51-52(47,48)49/h15-16,18,22,24-26,28,30-31H,7-14,17,19-21H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)(H,47,48,49)/t22?,24?,25-,26?,28-,30?,31?/m0/s1
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n/an/a 4.70E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition topoisomerase 1 in mouse NIH/3T3 cells assessed as conversion of supercoiled pBR322 DNA to relaxed form


J Nat Prod 64: 204-7 (2001)

More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50081429
PNG
((4R,4aS)-4,8-Dihydroxy-6-methyl-9-oxo-4,9-dihydro-...)
Show SMILES Cc1cc(O)c2C(=O)C3=CC=C[C@@H](O)[C@]3(Oc2c1)C(N)=O
Show InChI InChI=1S/C15H13NO5/c1-7-5-9(17)12-10(6-7)21-15(14(16)20)8(13(12)19)3-2-4-11(15)18/h2-6,11,17-18H,1H3,(H2,16,20)/t11-,15+/m1/s1
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n/an/a 6.30E+4n/an/an/an/an/an/a



Ajinomoto Co., Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against topoisomerase I (Topo I) by using relaxation assay


Bioorg Med Chem Lett 9: 2653-6 (1999)

More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50081428
PNG
((4R,4aS)-4,8-Dihydroxy-6-methyl-9-oxo-4,9-dihydro-...)
Show SMILES Cc1cc(O)c2C(=O)C3=CC=C[C@@H](O)[C@]3(Oc2c1)C(=O)NCCO
Show InChI InChI=1S/C17H17NO6/c1-9-7-11(20)14-12(8-9)24-17(16(23)18-5-6-19)10(15(14)22)3-2-4-13(17)21/h2-4,7-8,13,19-21H,5-6H2,1H3,(H,18,23)/t13-,17+/m1/s1
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n/an/a 1.02E+5n/an/an/an/an/an/a



Ajinomoto Co., Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against topoisomerase I (Topo I) by using relaxation assay


Bioorg Med Chem Lett 9: 2653-6 (1999)

More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50099245
PNG
(1-(2-aminoethyl)-9-ethyl-9-hydroxy-(9S)-2,3,9,10,1...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc5OCCN(CCN)c5c4cc3Cn1c2=O
Show InChI InChI=1S/C24H24N4O5/c1-2-24(31)16-10-18-20-13(11-28(18)22(29)15(16)12-33-23(24)30)9-14-17(26-20)3-4-19-21(14)27(6-5-25)7-8-32-19/h3-4,9-10,31H,2,5-8,11-12,25H2,1H3/t24-/m0/s1
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n/an/a 1.33E+5n/an/an/an/an/an/a



Life Science Research Center

Curated by ChEMBL


Assay Description
Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay


J Med Chem 44: 1594-602 (2001)

More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50081427
PNG
((4R,4aS)-4,8-Dihydroxy-6-methyl-9-oxo-4,9-dihydro-...)
Show SMILES COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2O
Show InChI InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3/t12-,16+/m1/s1
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n/an/a 1.72E+5n/an/an/an/an/an/a



Ajinomoto Co., Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against topoisomerase I (Topo I) by using relaxation assay


Bioorg Med Chem Lett 9: 2653-6 (1999)

More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition topoisomerase 1 in mouse NIH/3T3 cells assessed as conversion of supercoiled pBR322 DNA to relaxed form


J Nat Prod 64: 204-7 (2001)

More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50081431
PNG
(7,16-dihydroxy-5,14-dimethyl-(1S,13S,16R)-2-oxa-14...)
Show SMILES CN1C2CC=C3C(=O)c4c(O)cc(C)cc4O[C@@]3([C@@H]2O)C1=O
Show InChI InChI=1S/C16H15NO5/c1-7-5-10(18)12-11(6-7)22-16-8(13(12)19)3-4-9(14(16)20)17(2)15(16)21/h3,5-6,9,14,18,20H,4H2,1-2H3/t9?,14-,16+/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Ajinomoto Co., Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against topoisomerase I (Topo I) by using relaxation assay


Bioorg Med Chem Lett 9: 2653-6 (1999)

More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50081426
PNG
((4R,4aS)-4,8-Dihydroxy-6-methyl-9-oxo-4,9-dihydro-...)
Show SMILES CNC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2O
Show InChI InChI=1S/C16H15NO5/c1-8-6-10(18)13-11(7-8)22-16(15(21)17-2)9(14(13)20)4-3-5-12(16)19/h3-7,12,18-19H,1-2H3,(H,17,21)/t12-,16+/m1/s1
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Ajinomoto Co., Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against topoisomerase I (Topo I) by using relaxation assay


Bioorg Med Chem Lett 9: 2653-6 (1999)

More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50164888
PNG
(6-Hydroxy-3-[1-(4-hydroxy-phenyl)-meth-(E)-ylidene...)
Show SMILES Oc1ccc(\C=C2\C(=O)Oc3cc(O)ccc23)cc1
Show InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-13-12-6-5-11(17)8-14(12)19-15(13)18/h1-8,16-17H/b13-7+
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n/an/a>4.00E+5n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition topoisomerase 1 in mouse NIH/3T3 cells assessed as conversion of supercoiled pBR322 DNA to relaxed form


J Nat Prod 64: 204-7 (2001)

More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Bacillus subtilis)
BDBM21686
PNG
(3-(4-hydroxybutyl)-6-(3-ethyl-4-methylanilino)urac...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C17H23N3O3/c1-3-13-10-14(7-6-12(13)2)18-15-11-16(22)20(17(23)19-15)8-4-5-9-21/h6-7,10-11,18,21H,3-5,8-9H2,1-2H3,(H,19,23)
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n/an/a>5.00E+5n/an/an/an/a7.530



Microbiotix



Assay Description
The 50% inhibitory concentration (IC50) is defined as the concentration of compound that inhibits the decatenation of kinetoplast DNA by 50%.


Citation and Details
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Bacillus subtilis)
BDBM21691
PNG
(1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridi...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12
Show InChI InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
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n/an/a 1.09E+6n/an/an/an/a7.530



Microbiotix



Assay Description
The 50% inhibitory concentration (IC50) is defined as the concentration of compound that inhibits the decatenation of kinetoplast DNA by 50%.


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


(Mus musculus)
BDBM50099253
PNG
(9,16-diethyl-9-hydroxy-1-methyl-(9S)-2,3,9,10,13,1...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc3OCCN(C)c3c12
Show InChI InChI=1S/C25H25N3O5/c1-4-13-14-11-28-18(10-16-15(23(28)29)12-33-24(30)25(16,31)5-2)21(14)26-17-6-7-19-22(20(13)17)27(3)8-9-32-19/h6-7,10,31H,4-5,8-9,11-12H2,1-3H3/t25-/m0/s1
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n/an/a 1.60E+6n/an/an/an/an/an/a



Life Science Research Center

Curated by ChEMBL


Assay Description
Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay


J Med Chem 44: 1594-602 (2001)

More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
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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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


Citation and Details
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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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


Citation and Details
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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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


Citation and Details
More data for this
Ligand-Target Pair
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