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10 similar compounds to monomer 50226181

Compile data set for download or QSAR
Wt: 612.6
BDBM282
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Wt: 648.6
BDBM50330292
Wt: 650.6
BDBM50330295
Wt: 529.5
BDBM50330296
Wt: 648.6
BDBM50330310
Wt: 650.6
BDBM50330315
Wt: 485.4
BDBM50330321
Wt: 531.5
BDBM50330322
Wt: 543.5
BDBM50330323
Wt: 612.6
BDBM50423645
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 34 hits for monomerid = 282,50330292,50330295,50330296,50330310,50330315,50330321,50330322,50330323,50423645   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA Gyrase


(Staphylococcus aureus)
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=1/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-/s2
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10 -11.1n/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 ...


J Med Chem 51: 5243-63 (2008)


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


(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=1/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-/s2
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14n/an/an/an/an/an/an/an/a



Vertex



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


J Med Chem 51: 5243-63 (2008)


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


(Escherichia coli (strain K12))
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=1/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-/s2
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110n/an/an/an/an/an/an/an/a



Vertex



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


J Med Chem 51: 5243-63 (2008)


Article DOI: 10.1021/jm800318d
BindingDB Entry DOI: 10.7270/Q2J67F7T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/a 1.04E+5n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay


Bioorg Med Chem Lett 20: 180-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay


Bioorg Med Chem 22: 6552-63 (2015)


Article DOI: 10.1016/j.bmc.2014.10.016
BindingDB Entry DOI: 10.7270/Q2D50PJH
More data for this
Ligand-Target Pair
Heat shock protein HSP 90


(Oryctolagus cuniculus)
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/a 4.14E+5n/an/an/an/an/an/a



Tufts University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 in rabbit reticulocyte lysate after 90 mins by luciferase renaturation assay


Bioorg Med Chem 22: 3989-93 (2014)


Article DOI: 10.1016/j.bmc.2014.06.006
BindingDB Entry DOI: 10.7270/Q24F1SDM
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/a 2.31E+5n/an/an/an/an/an/a



Tufts University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocorticoid receptor-dependent luciferase expression after 18 hrs by firefly l...


Bioorg Med Chem 22: 3989-93 (2014)


Article DOI: 10.1016/j.bmc.2014.06.006
BindingDB Entry DOI: 10.7270/Q24F1SDM
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
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=1/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-/s2
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n/an/a 180n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate...


Bioorg Med Chem 23: 2062-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.004
BindingDB Entry DOI: 10.7270/Q2HT2R1V
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/a 46n/an/an/an/an/a25



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA GyrB domain assessed as inhibition of inorganic phosphate release after 100 mins at room temperature by ATP...


Bioorg Med Chem 23: 1402-12 (2015)


Article DOI: 10.1016/j.bmc.2015.02.032
BindingDB Entry DOI: 10.7270/Q2QF8VKM
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50330292
PNG
((2R,3R,4R,5R)-2-(3-(3-allyl-4-hydroxybenzamido)-4-...)
Show SMILES CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C)c4)c(=O)oc3c2C)OC1(C)C
Show InChI InChI=1/C34H36N2O11/c1-7-8-18-15-19(10-13-22(18)37)30(40)36-24-25(38)20-11-14-23(17(3)27(20)45-32(24)42)44-33-28(26(39)29(43-6)34(4,5)47-33)46-31(41)21-12-9-16(2)35-21/h7,9-15,26,28-29,33,35,37-39H,1,8H2,2-6H3,(H,36,40)/t26-,28+,29+,33+/s2
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n/an/a 460n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay


Antimicrob Agents Chemother 52: 1982-90 (2008)


Article DOI: 10.1128/AAC.01235-07
BindingDB Entry DOI: 10.7270/Q2PG1S0J
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50330295
PNG
((2R,3R,4R,5R)-4-hydroxy-2-(4-hydroxy-3-(4-hydroxy-...)
Show SMILES CCCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3OC(=O)c3ccc(C)[nH]3)c(C)c2oc1=O
Show InChI InChI=1/C34H38N2O11/c1-7-8-18-15-19(10-13-22(18)37)30(40)36-24-25(38)20-11-14-23(17(3)27(20)45-32(24)42)44-33-28(26(39)29(43-6)34(4,5)47-33)46-31(41)21-12-9-16(2)35-21/h9-15,26,28-29,33,35,37-39H,7-8H2,1-6H3,(H,36,40)/t26-,28+,29+,33+/s2
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n/an/a 140n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay


Antimicrob Agents Chemother 52: 1982-90 (2008)


Article DOI: 10.1128/AAC.01235-07
BindingDB Entry DOI: 10.7270/Q2PG1S0J
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50330296
PNG
(CHEMBL1276309 | N-(7-((2R,3R,4S,5R)-3,4-dihydroxy-...)
Show SMILES CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2C)OC1(C)C
Show InChI InChI=1/C27H31NO10/c1-11-9-14(10-12(2)18(11)29)24(33)28-17-19(30)15-7-8-16(13(3)22(15)37-25(17)34)36-26-21(32)20(31)23(35-6)27(4,5)38-26/h7-10,20-21,23,26,29-32H,1-6H3,(H,28,33)/t20-,21+,23+,26+/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay


Antimicrob Agents Chemother 52: 1982-90 (2008)


Article DOI: 10.1128/AAC.01235-07
BindingDB Entry DOI: 10.7270/Q2PG1S0J
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50330292
PNG
((2R,3R,4R,5R)-2-(3-(3-allyl-4-hydroxybenzamido)-4-...)
Show SMILES CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C)c4)c(=O)oc3c2C)OC1(C)C
Show InChI InChI=1/C34H36N2O11/c1-7-8-18-15-19(10-13-22(18)37)30(40)36-24-25(38)20-11-14-23(17(3)27(20)45-32(24)42)44-33-28(26(39)29(43-6)34(4,5)47-33)46-31(41)21-12-9-16(2)35-21/h7,9-15,26,28-29,33,35,37-39H,1,8H2,2-6H3,(H,36,40)/t26-,28+,29+,33+/s2
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n/an/a 2.79E+3n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay


Antimicrob Agents Chemother 52: 1982-90 (2008)


Article DOI: 10.1128/AAC.01235-07
BindingDB Entry DOI: 10.7270/Q2PG1S0J
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/a 154n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay


Antimicrob Agents Chemother 52: 1982-90 (2008)


Article DOI: 10.1128/AAC.01235-07
BindingDB Entry DOI: 10.7270/Q2PG1S0J
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50330310
PNG
((3R,4S,5R,6R)-6-(3-(3-allyl-4-hydroxybenzamido)-4-...)
Show SMILES CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C)c4)c(=O)oc3c2C)OC1(C)C
Show InChI InChI=1/C34H36N2O11/c1-7-8-18-15-19(10-13-22(18)37)30(40)36-24-25(38)20-11-14-23(17(3)27(20)45-32(24)42)44-33-26(39)28(29(43-6)34(4,5)47-33)46-31(41)21-12-9-16(2)35-21/h7,9-15,26,28-29,33,35,37-39H,1,8H2,2-6H3,(H,36,40)/t26-,28+,29-,33-/s2
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n/an/a 116n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay


Antimicrob Agents Chemother 52: 1982-90 (2008)


Article DOI: 10.1128/AAC.01235-07
BindingDB Entry DOI: 10.7270/Q2PG1S0J
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50330315
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
Show SMILES CCCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(=O)c4ccc(C)[nH]4)[C@H]3O)c(C)c2oc1=O
Show InChI InChI=1/C34H38N2O11/c1-7-8-18-15-19(10-13-22(18)37)30(40)36-24-25(38)20-11-14-23(17(3)27(20)45-32(24)42)44-33-26(39)28(29(43-6)34(4,5)47-33)46-31(41)21-12-9-16(2)35-21/h9-15,26,28-29,33,35,37-39H,7-8H2,1-6H3,(H,36,40)/t26-,28+,29-,33-/s2
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n/an/a 84n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay


Antimicrob Agents Chemother 52: 1982-90 (2008)


Article DOI: 10.1128/AAC.01235-07
BindingDB Entry DOI: 10.7270/Q2PG1S0J
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50330310
PNG
((3R,4S,5R,6R)-6-(3-(3-allyl-4-hydroxybenzamido)-4-...)
Show SMILES CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C)c4)c(=O)oc3c2C)OC1(C)C
Show InChI InChI=1/C34H36N2O11/c1-7-8-18-15-19(10-13-22(18)37)30(40)36-24-25(38)20-11-14-23(17(3)27(20)45-32(24)42)44-33-26(39)28(29(43-6)34(4,5)47-33)46-31(41)21-12-9-16(2)35-21/h7,9-15,26,28-29,33,35,37-39H,1,8H2,2-6H3,(H,36,40)/t26-,28+,29-,33-/s2
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n/an/a 34n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay


Antimicrob Agents Chemother 52: 1982-90 (2008)


Article DOI: 10.1128/AAC.01235-07
BindingDB Entry DOI: 10.7270/Q2PG1S0J
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50330315
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
Show SMILES CCCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(=O)c4ccc(C)[nH]4)[C@H]3O)c(C)c2oc1=O
Show InChI InChI=1/C34H38N2O11/c1-7-8-18-15-19(10-13-22(18)37)30(40)36-24-25(38)20-11-14-23(17(3)27(20)45-32(24)42)44-33-26(39)28(29(43-6)34(4,5)47-33)46-31(41)21-12-9-16(2)35-21/h9-15,26,28-29,33,35,37-39H,7-8H2,1-6H3,(H,36,40)/t26-,28+,29-,33-/s2
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n/an/a 19n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay


Antimicrob Agents Chemother 52: 1982-90 (2008)


Article DOI: 10.1128/AAC.01235-07
BindingDB Entry DOI: 10.7270/Q2PG1S0J
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50330321
PNG
(CHEMBL1276306 | N-(7-((2R,3R,4S,5R)-3,4-dihydroxy-...)
Show SMILES CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C
Show InChI InChI=1/C25H27NO9/c1-12-15(33-24-19(29)18(28)21(32-4)25(2,3)35-24)11-10-14-17(27)16(23(31)34-20(12)14)26-22(30)13-8-6-5-7-9-13/h5-11,18-19,21,24,27-29H,1-4H3,(H,26,30)/t18-,19+,21+,24+/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay


Antimicrob Agents Chemother 52: 1982-90 (2008)


Article DOI: 10.1128/AAC.01235-07
BindingDB Entry DOI: 10.7270/Q2PG1S0J
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50330322
PNG
(CHEMBL1276305 | N-(7-((2R,3R,4S,5R)-3,4-dihydroxy-...)
Show SMILES CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(OC)c4)c(=O)oc3c2C)OC1(C)C
Show InChI InChI=1/C26H29NO11/c1-11-15(36-25-20(31)19(30)22(35-5)26(2,3)38-25)9-7-13-18(29)17(24(33)37-21(11)13)27-23(32)12-6-8-14(28)16(10-12)34-4/h6-10,19-20,22,25,28-31H,1-5H3,(H,27,32)/t19-,20+,22+,25+/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay


Antimicrob Agents Chemother 52: 1982-90 (2008)


Article DOI: 10.1128/AAC.01235-07
BindingDB Entry DOI: 10.7270/Q2PG1S0J
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50330323
PNG
(CHEMBL1276304 | N-(7-((2R,3R,4S,5R)-3,4-dihydroxy-...)
Show SMILES CCCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)c(C)c2oc1=O
Show InChI InChI=1/C28H33NO10/c1-6-7-14-12-15(8-10-17(14)30)25(34)29-19-20(31)16-9-11-18(13(2)23(16)38-26(19)35)37-27-22(33)21(32)24(36-5)28(3,4)39-27/h8-12,21-22,24,27,30-33H,6-7H2,1-5H3,(H,29,34)/t21-,22+,24+,27+/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay


Antimicrob Agents Chemother 52: 1982-90 (2008)


Article DOI: 10.1128/AAC.01235-07
BindingDB Entry DOI: 10.7270/Q2PG1S0J
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Birla Institute of Technology& Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) after 2 hrs


Eur J Med Chem 70: 143-53 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.025
BindingDB Entry DOI: 10.7270/Q2T72JWH
More data for this
Ligand-Target Pair
Serum albumin


(Homo sapiens (Human))
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/an/a 1.20E+4n/an/an/an/an/a



CNRS-CPBS/UMR 5236

Curated by ChEMBL


Assay Description
Binding affinity to first site on human serum albumin by SPR


Antimicrob Agents Chemother 53: 1528-31 (2009)


Article DOI: 10.1128/AAC.00971-08
BindingDB Entry DOI: 10.7270/Q2SN09ZK
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Escherichia coli)
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/an/a 28n/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli GyrB


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/a 6.61E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay


Bioorg Med Chem 16: 8224-36 (2008)


Article DOI: 10.1016/j.bmc.2008.07.034
BindingDB Entry DOI: 10.7270/Q2765GK5
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Streptococcus pneumoniae)
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay


Bioorg Med Chem Lett 19: 5302-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.141
BindingDB Entry DOI: 10.7270/Q23X87KD
More data for this
Ligand-Target Pair
ParE


(Streptococcus pneumoniae)
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/a 2.03E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins


Bioorg Med Chem Lett 19: 5302-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.141
BindingDB Entry DOI: 10.7270/Q23X87KD
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/a 8.51E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay


Bioorg Med Chem Lett 20: 180-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of reconstituted Escherichia coli DNA gyrase subunit AB assessed as reduction of DNA supercoiling activity using pBR322 DNA substrate


Antimicrob Agents Chemother 52: 1382-90 (2008)


Article DOI: 10.1128/AAC.01551-07
BindingDB Entry DOI: 10.7270/Q2348KKM
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50423645
PNG
(Albamycin | Cathomycin | NOVOBIOCIN)
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-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay


Antimicrob Agents Chemother 52: 1982-90 (2008)


Article DOI: 10.1128/AAC.01235-07
BindingDB Entry DOI: 10.7270/Q2PG1S0J
More data for this
Ligand-Target Pair
DNA gyrase subunit B (DNA gyraseB)


(Staphylococcus aureus (Firmicutes))
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=1/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-/s2
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n/an/a 30n/an/an/an/a7.625



Birla Institute of Technology & Science-Pilani, Hyderabad Campus



Assay Description
Supercoiling assay was performed using the commercially available kit (DNA gyrase supercoiling assay kit: SAS4001) from Inspiralis Pvt.limited, Norwi...


Chem Biol Drug Des 86: 918-25 (2015)


Article DOI: 10.1111/cbdd.12529
BindingDB Entry DOI: 10.7270/Q2610Z29
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit B (DNA gyraseB)


(Staphylococcus aureus (Firmicutes))
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=1/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-/s2
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n/an/a 125n/an/an/an/a7.5n/a



Birla Institute of Technology & Science-Pilani, Hyderabad Campus



Assay Description
Initially, equimolar quantities of about 0.5ÁM each of E. coli gyraseA and S. aureus gyraseB were incubated for a period of 45 min with salmon sperm ...


Chem Biol Drug Des 86: 918-25 (2015)


Article DOI: 10.1111/cbdd.12529
BindingDB Entry DOI: 10.7270/Q2610Z29
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AcrAB-TolC


(Escherichia coli)
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=1/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-/s2
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MMDB

KEGG

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n/an/an/a 5.30E+5n/an/an/a7.5n/a



University of Oklahoma



Assay Description
Binding of inhibitors and substrates to immobilized AcrB.


Chem Biol 18: 454-63 (2011)


Article DOI: 10.1016/j.chembiol.2011.02.011
BindingDB Entry DOI: 10.7270/Q2DN43JT
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50330295
PNG
((2R,3R,4R,5R)-4-hydroxy-2-(4-hydroxy-3-(4-hydroxy-...)
Show SMILES CCCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3OC(=O)c3ccc(C)[nH]3)c(C)c2oc1=O
Show InChI InChI=1/C34H38N2O11/c1-7-8-18-15-19(10-13-22(18)37)30(40)36-24-25(38)20-11-14-23(17(3)27(20)45-32(24)42)44-33-28(26(39)29(43-6)34(4,5)47-33)46-31(41)21-12-9-16(2)35-21/h9-15,26,28-29,33,35,37-39H,7-8H2,1-6H3,(H,36,40)/t26-,28+,29+,33+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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n/an/a 758n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay


Antimicrob Agents Chemother 52: 1982-90 (2008)


Article DOI: 10.1128/AAC.01235-07
BindingDB Entry DOI: 10.7270/Q2PG1S0J
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 282,50330292,50330295,50330296,50330310,50330315,50330321,50330322,50330323,50423645
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
DNA Gyrase

(Escherichia coli)
BDBM282
JPEG
((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
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PDB
-10.22.17-12.47.457.525



UMR CNRS 6032





Biochemistry 41: 7217-23 (2002)