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20 similar compounds to monomer 50330309

Compile data set for download or QSAR
Wt: 697.1
BDBM283
Wt: 697.1
BDBM92360
Wt: 659.0
BDBM50330293
Wt: 639.0
BDBM50330297
Wt: 657.0
BDBM50330298
Wt: 613.0
BDBM50330299
Wt: 659.1
BDBM50330300
Wt: 689.4
BDBM50330307
Wt: 592.5
BDBM50330308
Wt: 685.0
BDBM50330302
Wt: 639.0
BDBM50330312
Wt: 638.6
BDBM50330313
Wt: 659.1
BDBM50330314
Wt: 714.1
BDBM50330316
Wt: 697.1
BDBM50330317
Displayed 1 to 15 (of 20 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 29 hits for monomerid = 283,92360,50330293,50330297,50330298,50330299,50330300,50330307,50330308,50330302,50330312,50330313,50330314,50330316,50330317   
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
hypothetical protein SA1422


(Staphylococcus aureus subsp. aureus N315)
BDBM283
PNG
(6-[(8-chloro-4-hydroxy-3-{[4-hydroxy-3-(3-methylbu...)
Show SMILES COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)
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n/an/a 7.01E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2BV7F7H
More data for this
Ligand-Target Pair
DNA Gyrase Subunit A


(Staphylococcus aureus)
BDBM50330317
PNG
(5-Methyl-1H-pyrrole-2-carboxylic acid (3R,4S,5R,6S...)
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(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1
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n/an/a 929n/an/an/an/an/an/a



VIT University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase A expressed in Escherichia coli BL21(DE3) using relaxed pBR322 DNA as substrate incubated for 1 hr by ...


Bioorg Med Chem 25: 1448-1455 (2017)


Article DOI: 10.1016/j.bmc.2017.01.007
BindingDB Entry DOI: 10.7270/Q2RJ4MNF
More data for this
Ligand-Target Pair
HuR RNA binding protein


(Homo sapiens (Human))
BDBM283
PNG
(6-[(8-chloro-4-hydroxy-3-{[4-hydroxy-3-(3-methylbu...)
Show SMILES COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)
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n/an/a 4.19E+4n/an/an/an/an/an/a



11762

Curated by PubChem BioAssay




PubChem Bioassay (2015)


BindingDB Entry DOI: 10.7270/Q2HQ3XQ7
More data for this
Ligand-Target Pair
UDP-galactose 4-epimerase


(Trypanosoma brucei)
BDBM283
PNG
(6-[(8-chloro-4-hydroxy-3-{[4-hydroxy-3-(3-methylbu...)
Show SMILES COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Inhibition of hexahistidine-tagged Trypanosoma brucei UDP-galactose-4'epimerase expressed in Escherichia coli


J Med Chem 53: 5025-32 (2010)


Article DOI: 10.1021/jm100456a
BindingDB Entry DOI: 10.7270/Q2M045N9
More data for this
Ligand-Target Pair
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50330293
PNG
((2S,3R,4R,5R)-2-(8-chloro-4-hydroxy-3-(4-hydroxy-3...)
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(OC)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C31H31ClN2O12/c1-13-6-9-16(33-13)28(39)45-25-23(37)26(42-5)31(2,3)46-30(25)43-18-11-8-15-22(36)21(29(40)44-24(15)20(18)32)34-27(38)14-7-10-17(35)19(12-14)41-4/h6-12,23,25-26,30,33,35-37H,1-5H3,(H,34,38)/t23-,25+,26+,30+/m0/s1
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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))
BDBM50330293
PNG
((2S,3R,4R,5R)-2-(8-chloro-4-hydroxy-3-(4-hydroxy-3...)
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(OC)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C31H31ClN2O12/c1-13-6-9-16(33-13)28(39)45-25-23(37)26(42-5)31(2,3)46-30(25)43-18-11-8-15-22(36)21(29(40)44-24(15)20(18)32)34-27(38)14-7-10-17(35)19(12-14)41-4/h6-12,23,25-26,30,33,35-37H,1-5H3,(H,34,38)/t23-,25+,26+,30+/m0/s1
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n/an/a 891n/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))
BDBM50330297
PNG
((2S,3R,4R,5R)-2-(8-chloro-3-cinnamamido-4-hydroxy-...)
Show SMILES CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)\C=C\c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C32H31ClN2O10/c1-16-10-13-19(34-16)29(39)44-27-25(38)28(41-4)32(2,3)45-31(27)42-20-14-12-18-24(37)23(30(40)43-26(18)22(20)33)35-21(36)15-11-17-8-6-5-7-9-17/h5-15,25,27-28,31,34,37-38H,1-4H3,(H,35,36)/b15-11+/t25-,27+,28+,31+/m0/s1
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n/an/a 598n/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))
BDBM50330298
PNG
((2S,3R,4R,5R)-2-(8-chloro-4-hydroxy-3-(4-hydroxy-3...)
Show SMILES CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C32H33ClN2O11/c1-13-11-16(12-14(2)22(13)36)28(39)35-21-23(37)17-8-10-19(20(33)25(17)44-30(21)41)43-31-26(24(38)27(42-6)32(4,5)46-31)45-29(40)18-9-7-15(3)34-18/h7-12,24,26-27,31,34,36-38H,1-6H3,(H,35,39)/t24-,26+,27+,31+/m0/s1
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n/an/a 376n/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))
BDBM50330299
PNG
((2S,3R,4R,5R)-2-(3-benzamido-8-chloro-4-hydroxy-2-...)
Show SMILES CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C30H29ClN2O10/c1-14-10-12-17(32-14)27(37)42-24-22(35)25(39-4)30(2,3)43-29(24)40-18-13-11-16-21(34)20(28(38)41-23(16)19(18)31)33-26(36)15-8-6-5-7-9-15/h5-13,22,24-25,29,32,34-35H,1-4H3,(H,33,36)/t22-,24+,25+,29+/m0/s1
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n/an/a 297n/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))
BDBM50330300
PNG
((2S,3R,4R,5R)-2-(8-chloro-4-hydroxy-3-(4-(methylth...)
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(SC)cc4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C31H31ClN2O10S/c1-14-6-12-18(33-14)28(38)43-25-23(36)26(40-4)31(2,3)44-30(25)41-19-13-11-17-22(35)21(29(39)42-24(17)20(19)32)34-27(37)15-7-9-16(45-5)10-8-15/h6-13,23,25-26,30,33,35-36H,1-5H3,(H,34,37)/t23-,25+,26+,30+/m0/s1
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n/an/a 280n/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))
BDBM50330302
PNG
((3R,4S,5R,6S)-6-(8-chloro-4-hydroxy-3-((E)-3-(4-hy...)
Show SMILES CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)\C=C\c4ccc(O)c(OC)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C33H33ClN2O12/c1-15-6-10-18(35-15)30(41)47-28-26(40)32(48-33(2,3)29(28)44-5)45-20-12-9-17-25(39)24(31(42)46-27(17)23(20)34)36-22(38)13-8-16-7-11-19(37)21(14-16)43-4/h6-14,26,28-29,32,35,37,39-40H,1-5H3,(H,36,38)/b13-8+/t26-,28+,29-,32-/m1/s1
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n/an/a 263n/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))
BDBM50330307
PNG
((3R,4S,5R,6S)-6-(8-chloro-3-((E)-3-(3-chloro-4-hyd...)
Show SMILES CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)\C=C\c4ccc(O)c(Cl)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C32H30Cl2N2O11/c1-14-5-9-18(35-14)29(41)46-27-25(40)31(47-32(2,3)28(27)43-4)44-20-11-8-16-24(39)23(30(42)45-26(16)22(20)34)36-21(38)12-7-15-6-10-19(37)17(33)13-15/h5-13,25,27-28,31,35,37,39-40H,1-4H3,(H,36,38)/b12-7+/t25-,27+,28-,31-/m1/s1
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n/an/a 137n/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))
BDBM50330308
PNG
((3R,4S,5R,6R)-6-(3-benzamido-4-hydroxy-8-methyl-2-...)
Show SMILES CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C
Show InChI InChI=1S/C31H32N2O10/c1-15-11-13-19(32-15)28(37)42-25-23(35)30(43-31(3,4)26(25)39-5)40-20-14-12-18-22(34)21(29(38)41-24(18)16(20)2)33-27(36)17-9-7-6-8-10-17/h6-14,23,25-26,30,32,34-35H,1-5H3,(H,33,36)/t23-,25+,26-,30-/m1/s1
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n/an/a 131n/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))
BDBM50330312
PNG
((3R,4S,5R,6S)-6-(8-chloro-3-cinnamamido-4-hydroxy-...)
Show SMILES CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)\C=C\c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C32H31ClN2O10/c1-16-10-13-19(34-16)29(39)44-27-25(38)31(45-32(2,3)28(27)41-4)42-20-14-12-18-24(37)23(30(40)43-26(18)22(20)33)35-21(36)15-11-17-8-6-5-7-9-17/h5-15,25,27-28,31,34,37-38H,1-4H3,(H,35,36)/b15-11+/t25-,27+,28-,31-/m1/s1
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n/an/a 90n/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))
BDBM50330313
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
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(OC)c4)c(=O)oc3c2C)OC1(C)C
Show InChI InChI=1S/C32H34N2O12/c1-14-7-10-18(33-14)29(39)45-26-24(37)31(46-32(3,4)27(26)42-6)43-20-12-9-17-23(36)22(30(40)44-25(17)15(20)2)34-28(38)16-8-11-19(35)21(13-16)41-5/h7-13,24,26-27,31,33,35-37H,1-6H3,(H,34,38)/t24-,26+,27-,31-/m1/s1
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n/an/a 86n/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))
BDBM50330314
PNG
((3R,4S,5R,6S)-6-(8-chloro-4-hydroxy-3-(4-(methylth...)
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(SC)cc4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C31H31ClN2O10S/c1-14-6-12-18(33-14)28(38)43-25-23(36)30(44-31(2,3)26(25)40-4)41-19-13-11-17-22(35)21(29(39)42-24(17)20(19)32)34-27(37)15-7-9-16(45-5)10-8-15/h6-13,23,25-26,30,33,35-36H,1-5H3,(H,34,37)/t23-,25+,26-,30-/m1/s1
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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))
BDBM50330316
PNG
((3R,4S,5R,6S)-6-(8-chloro-4-hydroxy-3-(4-hydroxy-3...)
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(NC(=O)C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C34H36ClN3O12/c1-14(2)29(42)37-19-13-16(8-11-20(19)39)30(43)38-23-24(40)17-9-12-21(22(35)26(17)48-32(23)45)47-33-25(41)27(28(46-6)34(4,5)50-33)49-31(44)18-10-7-15(3)36-18/h7-14,25,27-28,33,36,39-41H,1-6H3,(H,37,42)(H,38,43)/t25-,27+,28-,33-/m1/s1
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n/an/a 73n/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))
BDBM50330317
PNG
(5-Methyl-1H-pyrrole-2-carboxylic acid (3R,4S,5R,6S...)
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(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1
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n/an/a 73n/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
3D
3D Structure (crystal)
DNA Gyrase Subunit B


(Escherichia coli (strain K12))
BDBM50330297
PNG
((2S,3R,4R,5R)-2-(8-chloro-3-cinnamamido-4-hydroxy-...)
Show SMILES CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)\C=C\c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C32H31ClN2O10/c1-16-10-13-19(34-16)29(39)44-27-25(38)28(41-4)32(2,3)45-31(27)42-20-14-12-18-24(37)23(30(40)43-26(18)22(20)33)35-21(36)15-11-17-8-6-5-7-9-17/h5-15,25,27-28,31,34,37-38H,1-4H3,(H,35,36)/b15-11+/t25-,27+,28+,31+/m0/s1
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n/an/a 1.20E+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 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))
BDBM50330298
PNG
((2S,3R,4R,5R)-2-(8-chloro-4-hydroxy-3-(4-hydroxy-3...)
Show SMILES CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C32H33ClN2O11/c1-13-11-16(12-14(2)22(13)36)28(39)35-21-23(37)17-8-10-19(20(33)25(17)44-30(21)41)43-31-26(24(38)27(42-6)32(4,5)46-31)45-29(40)18-9-7-15(3)34-18/h7-12,24,26-27,31,34,36-38H,1-6H3,(H,35,39)/t24-,26+,27+,31+/m0/s1
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n/an/a 320n/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))
BDBM50330299
PNG
((2S,3R,4R,5R)-2-(3-benzamido-8-chloro-4-hydroxy-2-...)
Show SMILES CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C30H29ClN2O10/c1-14-10-12-17(32-14)27(37)42-24-22(35)25(39-4)30(2,3)43-29(24)40-18-13-11-16-21(34)20(28(38)41-23(16)19(18)31)33-26(36)15-8-6-5-7-9-15/h5-13,22,24-25,29,32,34-35H,1-4H3,(H,33,36)/t22-,24+,25+,29+/m0/s1
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n/an/a 110n/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))
BDBM50330302
PNG
((3R,4S,5R,6S)-6-(8-chloro-4-hydroxy-3-((E)-3-(4-hy...)
Show SMILES CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)\C=C\c4ccc(O)c(OC)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C33H33ClN2O12/c1-15-6-10-18(35-15)30(41)47-28-26(40)32(48-33(2,3)29(28)44-5)45-20-12-9-17-25(39)24(31(42)46-27(17)23(20)34)36-22(38)13-8-16-7-11-19(37)21(14-16)43-4/h6-14,26,28-29,32,35,37,39-40H,1-5H3,(H,36,38)/b13-8+/t26-,28+,29-,32-/m1/s1
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n/an/a 43n/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))
BDBM50330307
PNG
((3R,4S,5R,6S)-6-(8-chloro-3-((E)-3-(3-chloro-4-hyd...)
Show SMILES CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)\C=C\c4ccc(O)c(Cl)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C32H30Cl2N2O11/c1-14-5-9-18(35-14)29(41)46-27-25(40)31(47-32(2,3)28(27)43-4)44-20-11-8-16-24(39)23(30(42)45-26(16)22(20)34)36-21(38)12-7-15-6-10-19(37)17(33)13-15/h5-13,25,27-28,31,35,37,39-40H,1-4H3,(H,36,38)/b12-7+/t25-,27+,28-,31-/m1/s1
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n/an/a 32n/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))
BDBM50330312
PNG
((3R,4S,5R,6S)-6-(8-chloro-3-cinnamamido-4-hydroxy-...)
Show SMILES CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)\C=C\c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C32H31ClN2O10/c1-16-10-13-19(34-16)29(39)44-27-25(38)31(45-32(2,3)28(27)41-4)42-20-14-12-18-24(37)23(30(40)43-26(18)22(20)33)35-21(36)15-11-17-8-6-5-7-9-17/h5-15,25,27-28,31,34,37-38H,1-4H3,(H,35,36)/b15-11+/t25-,27+,28-,31-/m1/s1
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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))
BDBM50330313
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
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(OC)c4)c(=O)oc3c2C)OC1(C)C
Show InChI InChI=1S/C32H34N2O12/c1-14-7-10-18(33-14)29(39)45-26-24(37)31(46-32(3,4)27(26)42-6)43-20-12-9-17-23(36)22(30(40)44-25(17)15(20)2)34-28(38)16-8-11-19(35)21(13-16)41-5/h7-13,24,26-27,31,33,35-37H,1-6H3,(H,34,38)/t24-,26+,27-,31-/m1/s1
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n/an/a 25n/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))
BDBM50330314
PNG
((3R,4S,5R,6S)-6-(8-chloro-4-hydroxy-3-(4-(methylth...)
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(SC)cc4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C31H31ClN2O10S/c1-14-6-12-18(33-14)28(38)43-25-23(36)30(44-31(2,3)26(25)40-4)41-19-13-11-17-22(35)21(29(39)42-24(17)20(19)32)34-27(37)15-7-9-16(45-5)10-8-15/h6-13,23,25-26,30,33,35-36H,1-5H3,(H,34,37)/t23-,25+,26-,30-/m1/s1
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n/an/a 20n/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))
BDBM50330316
PNG
((3R,4S,5R,6S)-6-(8-chloro-4-hydroxy-3-(4-hydroxy-3...)
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(NC(=O)C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C34H36ClN3O12/c1-14(2)29(42)37-19-13-16(8-11-20(19)39)30(43)38-23-24(40)17-9-12-21(22(35)26(17)48-32(23)45)47-33-25(41)27(28(46-6)34(4,5)50-33)49-31(44)18-10-7-15(3)36-18/h7-14,25,27-28,33,36,39-41H,1-6H3,(H,37,42)(H,38,43)/t25-,27+,28-,33-/m1/s1
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n/an/a 41n/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)
BDBM50330317
PNG
(5-Methyl-1H-pyrrole-2-carboxylic acid (3R,4S,5R,6S...)
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(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1
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n/an/an/a 1.20n/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
3D
3D Structure (crystal)
Cruzipain


(Trypanosoma cruzi)
BDBM92360
PNG
(NSC227186)
Show SMILES CO[C@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
Show InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30+,34?/m1/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



University of California San Diego



Assay Description
Enzymatic inhibition using cruzain.


Chem Biol Drug Des 80: 398-405 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01416.x
BindingDB Entry DOI: 10.7270/Q2XK8D53
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 283,92360,50330293,50330297,50330298,50330299,50330300,50330307,50330308,50330302,50330312,50330313,50330314,50330316,50330317
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)
BDBM283
JPEG
(6-[(8-chloro-4-hydroxy-3-{[4-hydroxy-3-(3-methylbu...)
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-12.2-2.73-9.468.937.525



UMR CNRS 6032





Biochemistry 41: 7217-23 (2002)