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Compile Data Set for Download or QSAR

Found 125 hits with Last Name = 'katsamakas' and Initial = 's'   
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 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


(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
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))
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 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 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
Low-density lipoprotein receptor-related protein 6


(Homo sapiens (Human))
BDBM50135174
PNG
(CHEMBL3747431)
Show SMILES Cl.CN(C)c1ccc2nc3c(cc(=O)c(O)c3oc2c1)C(O)=O
Show InChI InChI=1S/C15H12N2O5.ClH/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19;/h3-6,19H,1-2H3,(H,20,21);1H
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n/an/a 3.00E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned ...


Bioorg Med Chem 24: 1014-22 (2016)


Article DOI: 10.1016/j.bmc.2016.01.025
BindingDB Entry DOI: 10.7270/Q2J67JRS
More data for this
Ligand-Target Pair
Dickkopf-related protein 1


(Mus musculus)
BDBM50135174
PNG
(CHEMBL3747431)
Show SMILES Cl.CN(C)c1ccc2nc3c(cc(=O)c(O)c3oc2c1)C(O)=O
Show InChI InChI=1S/C15H12N2O5.ClH/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19;/h3-6,19H,1-2H3,(H,20,21);1H
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n/an/a 3.00E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of mouse DKK1 assessed as inhibition of DKK1-alkaline phophatase binding to LRP5 transfected in HEK293 cells


Eur J Med Chem 108: 28-38 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.024
BindingDB Entry DOI: 10.7270/Q2TF0067
More data for this
Ligand-Target Pair
Low-density lipoprotein receptor-related protein 6


(Homo sapiens (Human))
BDBM50145410
PNG
(CHEMBL3764819)
Show SMILES CCCCOC(=O)c1c(NCc2ccc(OC)cc2)c(=O)c(O)c2oc3cc(ccc3nc12)N(C)C
Show InChI InChI=1S/C27H29N3O6/c1-5-6-13-35-27(33)21-22(28-15-16-7-10-18(34-4)11-8-16)24(31)25(32)26-23(21)29-19-12-9-17(30(2)3)14-20(19)36-26/h7-12,14,28,32H,5-6,13,15H2,1-4H3
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n/an/a 3.38E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned ...


Bioorg Med Chem 24: 1014-22 (2016)


Article DOI: 10.1016/j.bmc.2016.01.025
BindingDB Entry DOI: 10.7270/Q2J67JRS
More data for this
Ligand-Target Pair
Low-density lipoprotein receptor-related protein 6


(Homo sapiens (Human))
BDBM50145403
PNG
(CHEMBL3764323)
Show SMILES COC(=O)c1c(N2CCOCC2)c(=O)c(O)c2oc3cc(ccc3nc12)N(C)C
Show InChI InChI=1S/C20H21N3O6/c1-22(2)11-4-5-12-13(10-11)29-19-15(21-12)14(20(26)27-3)16(17(24)18(19)25)23-6-8-28-9-7-23/h4-5,10,25H,6-9H2,1-3H3
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n/an/a 3.74E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned ...


Bioorg Med Chem 24: 1014-22 (2016)


Article DOI: 10.1016/j.bmc.2016.01.025
BindingDB Entry DOI: 10.7270/Q2J67JRS
More data for this
Ligand-Target Pair
Low-density lipoprotein receptor-related protein 6


(Homo sapiens (Human))
BDBM50145379
PNG
(CHEMBL3765769)
Show SMILES COC(=O)c1c(Nc2ccc(C)cc2)c(=O)c(O)c2oc3cc(ccc3nc12)N(C)C
Show InChI InChI=1S/C23H21N3O5/c1-12-5-7-13(8-6-12)24-18-17(23(29)30-4)19-22(21(28)20(18)27)31-16-11-14(26(2)3)9-10-15(16)25-19/h5-11,24,28H,1-4H3
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n/an/a 3.77E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned ...


Bioorg Med Chem 24: 1014-22 (2016)


Article DOI: 10.1016/j.bmc.2016.01.025
BindingDB Entry DOI: 10.7270/Q2J67JRS
More data for this
Ligand-Target Pair
Low-density lipoprotein receptor-related protein 6


(Homo sapiens (Human))
BDBM50145384
PNG
(CHEMBL3764205)
Show SMILES COC(=O)c1c(NC2CCCCC2)c(=O)c(O)c2oc3cc(ccc3nc12)N(C)C
Show InChI InChI=1S/C22H25N3O5/c1-25(2)13-9-10-14-15(11-13)30-21-18(24-14)16(22(28)29-3)17(19(26)20(21)27)23-12-7-5-4-6-8-12/h9-12,23,27H,4-8H2,1-3H3
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n/an/a 4.06E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned ...


Bioorg Med Chem 24: 1014-22 (2016)


Article DOI: 10.1016/j.bmc.2016.01.025
BindingDB Entry DOI: 10.7270/Q2J67JRS
More data for this
Ligand-Target Pair
Low-density lipoprotein receptor-related protein 6


(Homo sapiens (Human))
BDBM50145382
PNG
(CHEMBL3765415)
Show SMILES COC(=O)c1c(NCc2ccc(OC)cc2)c(=O)c(O)c2oc3cc(ccc3nc12)N(C)C
Show InChI InChI=1S/C24H23N3O6/c1-27(2)14-7-10-16-17(11-14)33-23-20(26-16)18(24(30)32-4)19(21(28)22(23)29)25-12-13-5-8-15(31-3)9-6-13/h5-11,25,29H,12H2,1-4H3
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n/an/a 4.33E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned ...


Bioorg Med Chem 24: 1014-22 (2016)


Article DOI: 10.1016/j.bmc.2016.01.025
BindingDB Entry DOI: 10.7270/Q2J67JRS
More data for this
Ligand-Target Pair
Low-density lipoprotein receptor-related protein 6


(Homo sapiens (Human))
BDBM50145409
PNG
(CHEMBL3765394)
Show SMILES COC(=O)c1c(NC2CCCC2)c(=O)c(O)c2oc3cc(ccc3nc12)N(C)C
Show InChI InChI=1S/C21H23N3O5/c1-24(2)12-8-9-13-14(10-12)29-20-17(23-13)15(21(27)28-3)16(18(25)19(20)26)22-11-6-4-5-7-11/h8-11,22,26H,4-7H2,1-3H3
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n/an/a 4.61E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned ...


Bioorg Med Chem 24: 1014-22 (2016)


Article DOI: 10.1016/j.bmc.2016.01.025
BindingDB Entry DOI: 10.7270/Q2J67JRS
More data for this
Ligand-Target Pair
Low-density lipoprotein receptor-related protein 6


(Homo sapiens (Human))
BDBM50145380
PNG
(CHEMBL3765591)
Show SMILES COC(=O)c1c(Nc2ccc(OC)cc2)c(=O)c(O)c2oc3cc(ccc3nc12)N(C)C
Show InChI InChI=1S/C23H21N3O6/c1-26(2)13-7-10-15-16(11-13)32-22-19(25-15)17(23(29)31-4)18(20(27)21(22)28)24-12-5-8-14(30-3)9-6-12/h5-11,24,28H,1-4H3
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n/an/a 4.71E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned ...


Bioorg Med Chem 24: 1014-22 (2016)


Article DOI: 10.1016/j.bmc.2016.01.025
BindingDB Entry DOI: 10.7270/Q2J67JRS
More data for this
Ligand-Target Pair
Low-density lipoprotein receptor-related protein 6


(Homo sapiens (Human))
BDBM50145381
PNG
(CHEMBL3763214)
Show SMILES COC(=O)c1c(Nc2ccc(Cl)c(Cl)c2)c(=O)c(O)c2oc3cc(ccc3nc12)N(C)C
Show InChI InChI=1S/C22H17Cl2N3O5/c1-27(2)11-5-7-14-15(9-11)32-21-18(26-14)16(22(30)31-3)17(19(28)20(21)29)25-10-4-6-12(23)13(24)8-10/h4-9,25,29H,1-3H3
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n/an/a 4.87E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned ...


Bioorg Med Chem 24: 1014-22 (2016)


Article DOI: 10.1016/j.bmc.2016.01.025
BindingDB Entry DOI: 10.7270/Q2J67JRS
More data for this
Ligand-Target Pair
Low-density lipoprotein receptor-related protein 6


(Homo sapiens (Human))
BDBM50145377
PNG
(CHEMBL3764713)
Show SMILES COC(=O)c1c(N)c(=O)c(O)c2oc3cc(ccc3nc12)N(C)C
Show InChI InChI=1S/C16H15N3O5/c1-19(2)7-4-5-8-9(6-7)24-15-12(18-8)10(16(22)23-3)11(17)13(20)14(15)21/h4-6,21H,17H2,1-3H3
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n/an/a 5.23E+3n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned ...


Bioorg Med Chem 24: 1014-22 (2016)


Article DOI: 10.1016/j.bmc.2016.01.025
BindingDB Entry DOI: 10.7270/Q2J67JRS
More data for this
Ligand-Target Pair
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