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PubMed code 28094220

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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


(Staphylococcus aureus)		BDBM50211505
PNG
(CHEMBL3898703)
Show SMILES Oc1c(Cl)cc2nc(cc(-c3ccccc3)c2c1Cl)-c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C27H17Cl2NO2/c28-22-16-24-25(26(29)27(22)31)21(17-8-3-1-4-9-17)15-23(30-24)18-10-7-13-20(14-18)32-19-11-5-2-6-12-19/h1-16,31H
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n/an/a 466n/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
DNA gyrase subunit A


(Staphylococcus aureus)		BDBM50211477
PNG
(CHEMBL3935890)
Show SMILES Brc1ccc2nc(cc(-c3ccccc3)c2c1)-c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C27H18BrNO/c28-21-14-15-26-25(17-21)24(19-8-3-1-4-9-19)18-27(29-26)20-10-7-13-23(16-20)30-22-11-5-2-6-12-22/h1-18H
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n/an/a 473n/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
DNA gyrase subunit A


(Staphylococcus aureus)		BDBM50211474
PNG
(CHEMBL3889861)
Show SMILES Clc1ccc2nc(cc(-c3ccccc3)c2c1)-c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C27H18ClNO/c28-21-14-15-26-25(17-21)24(19-8-3-1-4-9-19)18-27(29-26)20-10-7-13-23(16-20)30-22-11-5-2-6-12-22/h1-18H
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n/an/a 524n/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
DNA gyrase subunit A


(Staphylococcus aureus)		BDBM50211475
PNG
(CHEMBL3889783)
Show SMILES COc1ccc2nc(cc(-c3ccccc3)c2c1)-c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C28H21NO2/c1-30-23-15-16-27-26(18-23)25(20-9-4-2-5-10-20)19-28(29-27)21-11-8-14-24(17-21)31-22-12-6-3-7-13-22/h2-19H,1H3
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n/an/a 530n/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
DNA gyrase subunit A


(Staphylococcus aureus)		BDBM50211506
PNG
(CHEMBL3961159)
Show SMILES Cc1cc2nc(cc(-c3ccccc3)c2cc1C)-c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C29H23NO/c1-20-16-27-26(22-10-5-3-6-11-22)19-28(30-29(27)17-21(20)2)23-12-9-15-25(18-23)31-24-13-7-4-8-14-24/h3-19H,1-2H3
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n/an/a 533n/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
DNA gyrase subunit A


(Staphylococcus aureus)		BDBM50211504
PNG
(CHEMBL3979162)
Show SMILES N#Cc1ccc2nc(cc(-c3ccccc3)c2c1)-c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C28H18N2O/c29-19-20-14-15-27-26(16-20)25(21-8-3-1-4-9-21)18-28(30-27)22-10-7-13-24(17-22)31-23-11-5-2-6-12-23/h1-18H
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n/an/a 537n/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
DNA gyrase subunit A


(Staphylococcus aureus)		BDBM50211507
PNG
(CHEMBL3908837)
Show SMILES Oc1ccc2nc(cc(-c3ccccc3)c2c1)-c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C27H19NO2/c29-21-14-15-26-25(17-21)24(19-8-3-1-4-9-19)18-27(28-26)20-10-7-13-23(16-20)30-22-11-5-2-6-12-22/h1-18,29H
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n/an/a 842n/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
DNA gyrase subunit A


(Staphylococcus aureus)		BDBM50211476
PNG
(CHEMBL3899795)
Show SMILES Fc1ccc2nc(cc(-c3ccccc3)c2c1)-c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C27H18FNO/c28-21-14-15-26-25(17-21)24(19-8-3-1-4-9-19)18-27(29-26)20-10-7-13-23(16-20)30-22-11-5-2-6-12-22/h1-18H
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PubMed
n/an/a 912n/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
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 |r,wU:3.3,13.14,wD:2.1,15.16,(-8.34,-2.73,;-8.34,-1.19,;-7.01,-.42,;-7.01,1.12,;-8.34,1.89,;-9.68,1.12,;-9.68,-.42,;-11.01,1.89,;-11.17,3.42,;-12.68,3.74,;-13.45,2.4,;-14.98,2.24,;-12.42,1.26,;-5.68,1.89,;-5.68,3.43,;-4.34,1.12,;-3.01,1.89,;-1.67,1.12,;-1.67,-.42,;-.34,-1.19,;.99,-.42,;2.33,-1.19,;2.33,-2.73,;3.66,-.42,;4.99,-1.19,;6.33,-.42,;6.33,1.12,;7.66,-1.19,;7.66,-2.73,;8.99,-3.5,;10.33,-2.73,;11.66,-3.5,;10.33,-1.19,;11.66,-.42,;13,-1.19,;14.33,-.42,;15.66,-1.19,;14.33,1.12,;8.99,-.42,;3.66,1.12,;4.99,1.89,;2.33,1.89,;.99,1.12,;-.34,1.89,;-.34,3.43,;-4.34,-.42,;-5.68,-1.19,;-6.67,-2.37,;-4.69,-2.37,)|
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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PubMed
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
* indicates data uncertainty>20%