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PubMed code 27100032

Compile data set for download or QSAR
Found 4 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/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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PC sid
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PDB
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.ejmech.2016.03.079
BindingDB Entry DOI: 10.7270/Q27946KH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit 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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Article
PubMed
n/an/a 41n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


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


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


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


(Staphylococcus aureus)
BDBM50174319
PNG
(CHEMBL3809184)
Show SMILES OC(=O)C(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
Show InChI InChI=1S/C13H9Br2N3O4/c14-8-5-9(18-10(8)15)11(19)16-6-1-3-7(4-2-6)17-12(20)13(21)22/h1-5,18H,(H,16,19)(H,17,20)(H,21,22)
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Article
PubMed
n/an/a 5.10E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


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


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


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


(Staphylococcus aureus)
BDBM50174318
PNG
(CHEMBL3808620)
Show SMILES OC(=O)C1CCCN(C1)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
Show InChI InChI=1S/C17H17Br2N3O3/c18-13-8-14(21-15(13)19)16(23)20-11-3-5-12(6-4-11)22-7-1-2-10(9-22)17(24)25/h3-6,8,10,21H,1-2,7,9H2,(H,20,23)(H,24,25)
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Article
PubMed
n/an/a 4.20E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.ejmech.2016.03.079
BindingDB Entry DOI: 10.7270/Q27946KH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%