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Compile Data Set for Download or QSAR

Found 124 hits with Last Name = 'toma?ic' and Initial = 't'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA gyrase subunit A/B


(Staphylococcus aureus)
BDBM50226181
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
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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n/an/a 10n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 DNA as substrate after 3 hrs by DNA super-coiling assay


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit A/B


(Staphylococcus aureus)
BDBM50226181
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
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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n/an/a 10n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase assessed as supercoiling of relaxed pBR322 plasmid after 45 mins by ethidium bromide staining based ag...


Eur J Med Chem 117: 197-211 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.079
BindingDB Entry DOI: 10.7270/Q27946KH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198238
PNG
(CHEMBL3903891)
Show SMILES OC(=O)CCC(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
Show InChI InChI=1S/C16H12Br2N4O4S/c17-8-6-10(20-14(8)18)15(26)22-16-21-9-2-1-7(5-11(9)27-16)19-12(23)3-4-13(24)25/h1-2,5-6,20H,3-4H2,(H,19,23)(H,24,25)(H,21,22,26)
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n/an/a 33n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198237
PNG
(CHEMBL3898662)
Show SMILES OC(=O)C(=O)Nc1nc2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2s1
Show InChI InChI=1S/C14H8Br2N4O4S/c15-6-4-8(18-10(6)16)11(21)17-5-1-2-7-9(3-5)25-14(19-7)20-12(22)13(23)24/h1-4,18H,(H,17,21)(H,23,24)(H,19,20,22)
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n/an/a 38n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Staphylococcus aureus)
BDBM50226181
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
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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n/an/a 40n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence base...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50226181
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
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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n/an/a 40n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit A/B


(Staphylococcus aureus)
BDBM50226181
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
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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n/an/a 41n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase assessed as supercoiling of relaxed pNO1 plasmid after 30 mins by SybrGOLD staining based fluorescence...


Eur J Med Chem 117: 197-211 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.079
BindingDB Entry DOI: 10.7270/Q27946KH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095149
PNG
(CHEMBL3589536)
Show SMILES OC(=O)CCC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
Show InChI InChI=1S/C16H11N3O5/c20-12(21)4-7-1-2-9-8(3-7)5-11-13(9)18-15(22)14-17-10(16(23)24)6-19(11)14/h1-3,6H,4-5H2,(H,18,22)(H,20,21)(H,23,24)
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n/an/a 49n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198315
PNG
(CHEMBL3973476)
Show SMILES OC(=O)CCC(=O)Nc1nc2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2s1
Show InChI InChI=1S/C16H12Br2N4O4S/c17-8-6-10(20-14(8)18)15(26)19-7-1-2-9-11(5-7)27-16(21-9)22-12(23)3-4-13(24)25/h1-2,5-6,20H,3-4H2,(H,19,26)(H,24,25)(H,21,22,23)
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n/an/a 57n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095147
PNG
(CHEMBL3589534)
Show SMILES OC(=O)C(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
Show InChI InChI=1S/C11H11N5O4/c17-10-11(18)14-7-4-9(16(19)20)8(3-6(7)13-10)15-2-1-12-5-15/h3-4,12H,1-2,5H2,(H,13,17)(H,14,18)
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n/an/a 58n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198240
PNG
(CHEMBL3908487)
Show SMILES OC(=O)C(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
Show InChI InChI=1S/C14H8Br2N4O4S/c15-6-4-8(18-10(6)16)11(21)20-14-19-7-2-1-5(3-9(7)25-14)17-12(22)13(23)24/h1-4,18H,(H,17,22)(H,23,24)(H,19,20,21)
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n/an/a 58n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095148
PNG
(CHEMBL3589535)
Show SMILES OC(=O)CC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
Show InChI InChI=1S/C17H13N3O5/c21-13(22)4-8-2-1-3-10-11(8)6-12-15(10)19-17(25)16-18-9(5-14(23)24)7-20(12)16/h1-3,7H,4-6H2,(H,19,25)(H,21,22)(H,23,24)
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n/an/a 69n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50226181
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
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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n/an/a 80n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pBR322 DNA as substrate after 3 hrs by DNA super-coiling assay


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198322
PNG
(CHEMBL3936261)
Show SMILES CCOC(=O)C(=O)Nc1nc2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2s1
Show InChI InChI=1S/C16H12Br2N4O4S/c1-2-26-15(25)14(24)22-16-21-9-4-3-7(5-11(9)27-16)19-13(23)10-6-8(17)12(18)20-10/h3-6,20H,2H2,1H3,(H,19,23)(H,21,22,24)
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n/an/a 81n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198235
PNG
(CHEMBL3931016)
Show SMILES OC(=O)C(=O)Nc1ccc2nc(NC(=O)c3cc(Cl)c(Cl)[nH]3)sc2c1
Show InChI InChI=1S/C14H8Cl2N4O4S/c15-6-4-8(18-10(6)16)11(21)20-14-19-7-2-1-5(3-9(7)25-14)17-12(22)13(23)24/h1-4,18H,(H,17,22)(H,23,24)(H,19,20,21)
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n/an/a 87n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095290
PNG
(CHEMBL3589531)
Show SMILES COC(=O)CCC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
Show InChI InChI=1S/C17H12Cl2N6O/c1-26-10-2-3-11-12(4-10)17(25-9-21-8-22-25)24-23-16(11)5-13-14(18)6-20-7-15(13)19/h2-4,6-9H,5H2,1H3
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n/an/a 93n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095254
PNG
(CHEMBL3589530)
Show SMILES COC(=O)CC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
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n/an/a 96n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095216
PNG
(CHEMBL3589529)
Show SMILES CCOC(=O)C(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
Show InChI InChI=1S/C16H16Br2N4O4S/c1-2-26-15(25)14(24)22-16-21-9-4-3-7(5-11(9)27-16)19-13(23)10-6-8(17)12(18)20-10/h6-7,20H,2-5H2,1H3,(H,19,23)(H,21,22,24)/t7-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198323
PNG
(CHEMBL3917118)
Show SMILES OC(=O)CC(=O)Nc1ccc2nc(NC(=O)c3cc(Cl)c(Cl)[nH]3)sc2c1
Show InChI InChI=1S/C15H10Cl2N4O4S/c16-7-4-9(19-13(7)17)14(25)21-15-20-8-2-1-6(3-10(8)26-15)18-11(22)5-12(23)24/h1-4,19H,5H2,(H,18,22)(H,23,24)(H,20,21,25)
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n/an/a 120n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095211
PNG
(CHEMBL3589079)
Show SMILES OC(=O)CC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Cl)c(Cl)[nH]1 |r|
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n/an/a 130n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198320
PNG
(CHEMBL3936438)
Show SMILES OC(=O)CC(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
Show InChI InChI=1S/C15H10Br2N4O4S/c16-7-4-9(19-13(7)17)14(25)21-15-20-8-2-1-6(3-10(8)26-15)18-11(22)5-12(23)24/h1-4,19H,5H2,(H,18,22)(H,23,24)(H,20,21,25)
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n/an/a 140n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095159
PNG
(CHEMBL3589539)
Show SMILES CC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
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n/an/a 150n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50226181
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
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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n/an/a 170n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50226181
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
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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n/an/a 170n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198298
PNG
(CHEMBL3917447)
Show SMILES COC(=O)CC(=O)Nc1ccc2nc(NC(=O)c3cc(Cl)c(Cl)[nH]3)sc2c1
Show InChI InChI=1S/C16H12Cl2N4O4S/c1-26-13(24)6-12(23)19-7-2-3-9-11(4-7)27-16(21-9)22-15(25)10-5-8(17)14(18)20-10/h2-5,20H,6H2,1H3,(H,19,23)(H,21,22,25)
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n/an/a 220n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198319
PNG
(CHEMBL3896465)
Show SMILES COC(=O)CC(=O)Nc1nc2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2s1
Show InChI InChI=1S/C16H12Br2N4O4S/c1-26-13(24)6-12(23)22-16-21-9-3-2-7(4-11(9)27-16)19-15(25)10-5-8(17)14(18)20-10/h2-5,20H,6H2,1H3,(H,19,25)(H,21,22,23)
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n/an/a 240n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095212
PNG
(CHEMBL3589080)
Show SMILES OC(=O)CCC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Cl)c(Cl)[nH]1 |r|
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n/an/a 300n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095208
PNG
(CHEMBL3589076)
Show SMILES COC(=O)CC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Cl)c(Cl)[nH]1 |r|
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n/an/a 400n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095206
PNG
(CHEMBL3589075)
Show SMILES CCOC(=O)C(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Cl)c(Cl)[nH]1 |r|
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n/an/a 400n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198317
PNG
(CHEMBL3905948)
Show SMILES OC(=O)CCC(=O)Nc1ccc2nc(NC(=O)c3cc(Cl)c(Cl)[nH]3)sc2c1
Show InChI InChI=1S/C16H12Cl2N4O4S/c17-8-6-10(20-14(8)18)15(26)22-16-21-9-2-1-7(5-11(9)27-16)19-12(23)3-4-13(24)25/h1-2,5-6,20H,3-4H2,(H,19,23)(H,24,25)(H,21,22,26)
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n/an/a 430n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095153
PNG
(CHEMBL3589537)
Show SMILES OC(=O)CC(=O)Nc1nc2CC[C@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
Show InChI InChI=1S/C25H31N5O8/c1-14(28-22(34)18(26)11-16-7-9-17(31)10-8-16)21(33)27-13-20(32)29-19(12-15-5-3-2-4-6-15)23(35)30-24(36)25(37)38/h2-10,14,18-19,24,31,36H,11-13,26H2,1H3,(H,27,33)(H,28,34)(H,29,32)(H,30,35)(H,37,38)/t14-,18-,19-,24?/m0/s1
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n/an/a 500n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50198235
PNG
(CHEMBL3931016)
Show SMILES OC(=O)C(=O)Nc1ccc2nc(NC(=O)c3cc(Cl)c(Cl)[nH]3)sc2c1
Show InChI InChI=1S/C14H8Cl2N4O4S/c15-6-4-8(18-10(6)16)11(21)20-14-19-7-2-1-5(3-9(7)25-14)17-12(22)13(23)24/h1-4,18H,(H,17,22)(H,23,24)(H,19,20,21)
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n/an/a 510n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095210
PNG
(CHEMBL3589078)
Show SMILES OC(=O)C(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Cl)c(Cl)[nH]1 |r|
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n/an/a 590n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50130734
PNG
(CHEMBL3632931)
Show SMILES Cc1cc(no1)-c1onc(C)c1C(=O)Sc1ccccc1
Show InChI InChI=1S/C15H12N2O3S/c1-9-8-12(17-19-9)14-13(10(2)16-20-14)15(18)21-11-6-4-3-5-7-11/h3-8H,1-2H3
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n/an/a 850n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Antagonist activity at PXR (unknown origin)


Eur J Med Chem 103: 551-62 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.005
BindingDB Entry DOI: 10.7270/Q2N87CMJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50018938
PNG
(CHEMBL1445606)
Show SMILES Cc1cc(no1)-c1onc(C)c1C(=O)Sc1ccc(C)cc1
Show InChI InChI=1S/C16H14N2O3S/c1-9-4-6-12(7-5-9)22-16(19)14-11(3)17-21-15(14)13-8-10(2)20-18-13/h4-8H,1-3H3
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n/an/a 850n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Antagonist activity at PXR (unknown origin) transfected in human HepG2 cells assessed as inhibition of rifampicin-induced reporter gene transcription


J Med Chem 57: 4819-33 (2014)


Article DOI: 10.1021/jm500351m
BindingDB Entry DOI: 10.7270/Q2XD137W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198241
PNG
(CHEMBL3904782)
Show SMILES COC(=O)CCC(=O)Nc1nc2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)cc2s1
Show InChI InChI=1S/C17H14Br2N4O4S/c1-27-14(25)5-4-13(24)23-17-22-10-3-2-8(6-12(10)28-17)20-16(26)11-7-9(18)15(19)21-11/h2-3,6-7,21H,4-5H2,1H3,(H,20,26)(H,22,23,24)
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n/an/a 870n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095209
PNG
(CHEMBL3589077)
Show SMILES COC(=O)CCC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Cl)c(Cl)[nH]1 |r|
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n/an/a 890n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095161
PNG
(CHEMBL3589541)
Show SMILES NC(=O)CC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198239
PNG
(CHEMBL3921420)
Show SMILES CCOC(=O)C(=O)Nc1nc2ccc(NC(=O)c3cc(Cl)c(Cl)[nH]3)cc2s1
Show InChI InChI=1S/C16H12Cl2N4O4S/c1-2-26-15(25)14(24)22-16-21-9-4-3-7(5-11(9)27-16)19-13(23)10-6-8(17)12(18)20-10/h3-6,20H,2H2,1H3,(H,19,23)(H,21,22,24)
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198321
PNG
(CHEMBL3944293)
Show SMILES Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
Show InChI InChI=1S/C12H8Br2N4OS/c13-6-4-8(16-10(6)14)11(19)18-12-17-7-2-1-5(15)3-9(7)20-12/h1-4,16H,15H2,(H,17,18,19)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198236
PNG
(CHEMBL3962799)
Show SMILES COC(=O)CC(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
Show InChI InChI=1S/C16H12Br2N4O4S/c1-26-13(24)6-12(23)19-7-2-3-9-11(4-7)27-16(21-9)22-15(25)10-5-8(17)14(18)20-10/h2-5,20H,6H2,1H3,(H,19,23)(H,21,22,25)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095286
PNG
(CHEMBL3589525)
Show SMILES COC(=O)CC(=O)Nc1ncc2CC(CCc2n1)NC(=O)c1cc(Br)c(Br)[nH]1
Show InChI InChI=1S/C21H15Cl2N3O/c1-27-14-7-8-15-16(9-14)21(13-5-3-2-4-6-13)26-25-20(15)10-17-18(22)11-24-12-19(17)23/h2-9,11-12H,10H2,1H3
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095284
PNG
(CHEMBL3589523)
Show SMILES Nc1ncc2CC(CCc2n1)NC(=O)c1cc(Br)c(Br)[nH]1
Show InChI InChI=1S/C17H11Cl2N3O/c1-3-16-12-6-10(23-2)4-5-11(12)17(22-21-16)7-13-14(18)8-20-9-15(13)19/h1,4-6,8-9H,7H2,2H3
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50198320
PNG
(CHEMBL3936438)
Show SMILES OC(=O)CC(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
Show InChI InChI=1S/C15H10Br2N4O4S/c16-7-4-9(19-13(7)17)14(25)21-15-20-8-2-1-6(3-10(8)26-15)18-11(22)5-12(23)24/h1-4,19H,5H2,(H,18,22)(H,23,24)(H,20,21,25)
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n/an/a 5.60E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095255
PNG
(CHEMBL3589521)
Show SMILES Nc1ncc2CC(CCc2n1)NC(=O)c1cc(Cl)c(Cl)[nH]1
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n/an/a 5.70E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198318
PNG
(CHEMBL3926428)
Show SMILES COC(=O)CCC(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
Show InChI InChI=1S/C17H14Br2N4O4S/c1-27-14(25)5-4-13(24)20-8-2-3-10-12(6-8)28-17(22-10)23-16(26)11-7-9(18)15(19)21-11/h2-3,6-7,21H,4-5H2,1H3,(H,20,24)(H,22,23,26)
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095168
PNG
(CHEMBL3589072)
Show SMILES OC(=O)CC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc2ccccc2[nH]1 |r|
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n/an/a 7.60E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095167
PNG
(CHEMBL3589071)
Show SMILES OC(=O)C(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc2ccccc2[nH]1 |r|
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n/an/a 7.70E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli (strain K12))
BDBM50198316
PNG
(CHEMBL3948353)
Show SMILES COC(=O)CC(=O)Nc1nc2ccc(NC(=O)c3cc(Cl)c(Cl)[nH]3)cc2s1
Show InChI InChI=1S/C16H12Cl2N4O4S/c1-26-13(24)6-12(23)22-16-21-9-3-2-7(4-11(9)27-16)19-15(25)10-5-8(17)14(18)20-10/h2-5,20H,6H2,1H3,(H,19,25)(H,21,22,23)
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n/an/a 7.90E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase B ATP binding site assessed as reduction in supercoiling of relaxed pNO1 DNA after 30 mins in presence of b...


J Med Chem 59: 8941-8954 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00864
BindingDB Entry DOI: 10.7270/Q25B04GJ
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50095169
PNG
(CHEMBL3589073)
Show SMILES OC(=O)CCC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc2ccccc2[nH]1 |r|
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n/an/a 8.10E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA...


J Med Chem 58: 5501-21 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00489
BindingDB Entry DOI: 10.7270/Q2MP551H
More data for this
Ligand-Target Pair
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