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Compile Data Set for Download or QSAR

Found 365 hits of ic50 for UniProtKB: P0A0K8   
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 subunit B


(Staphylococcus aureus)
BDBM50047345
PNG
(CHEMBL3314588)
Show SMILES CO[C@H]1CN(CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc(c(s1)C(O)=O)-c1cncc(NCCN2CCN(C)CC2)n1 |r|
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n/an/a 1.20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50388101
PNG
(CHEMBL2059380)
Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cc(cnc1OC)-c1n[nH]c(=O)o1)-n1ccc(n1)C(F)(F)F
Show InChI InChI=1S/C22H17F3N8O4/c1-3-26-18(34)14-7-12-16(33-5-4-15(32-33)22(23,24)25)13(9-27-17(12)29-14)11-6-10(8-28-20(11)36-2)19-30-31-21(35)37-19/h4-9H,3H2,1-2H3,(H,26,34)(H,27,29)(H,31,35)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...


Bioorg Med Chem Lett 22: 5150-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.128
BindingDB Entry DOI: 10.7270/Q2D79CG0
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50388100
PNG
(CHEMBL2059379)
Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cnc(OC)c(c1)-c1n[nH]c(=O)o1)-n1ccc(n1)C(F)(F)F
Show InChI InChI=1S/C22H17F3N8O4/c1-3-26-18(34)14-7-11-16(33-5-4-15(32-33)22(23,24)25)13(9-27-17(11)29-14)10-6-12(19(36-2)28-8-10)20-30-31-21(35)37-20/h4-9H,3H2,1-2H3,(H,26,34)(H,27,29)(H,31,35)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...


Bioorg Med Chem Lett 22: 5150-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.128
BindingDB Entry DOI: 10.7270/Q2D79CG0
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50358854
PNG
(CHEMBL1923440)
Show SMILES Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@@H]2F)c2ncc(s2)C(O)=O)c(Cl)c1Cl |r|
Show InChI InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...


Bioorg Med Chem Lett 21: 7416-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.010
BindingDB Entry DOI: 10.7270/Q2RB7512
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50173889
PNG
(CHEMBL3809400)
Show SMILES C=CCn1c2[nH]nc(-c3cnc(s3)-c3cccnc3)c2ccc1=O
Show InChI InChI=1S/C17H13N5OS/c1-2-8-22-14(23)6-5-12-15(20-21-16(12)22)13-10-19-17(24-13)11-4-3-7-18-9-11/h2-7,9-10H,1,8H2,(H,20,21)
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n/an/a 4n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization ...


ACS Med Chem Lett 7: 374-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00368
BindingDB Entry DOI: 10.7270/Q20R9RB6
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50388092
PNG
(CHEMBL2059196)
Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cncc(c1)C(O)=O)-n1ccc(n1)C(F)(F)F
Show InChI InChI=1S/C20H15F3N6O3/c1-2-25-18(30)14-6-12-16(29-4-3-15(28-29)20(21,22)23)13(9-26-17(12)27-14)10-5-11(19(31)32)8-24-7-10/h3-9H,2H2,1H3,(H,25,30)(H,26,27)(H,31,32)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...


Bioorg Med Chem Lett 22: 5150-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.128
BindingDB Entry DOI: 10.7270/Q2D79CG0
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50173879
PNG
(CHEMBL3810359)
Show SMILES CCCn1c2[nH]nc(-c3cnc(s3)-c3cccnc3)c2ccc1=O
Show InChI InChI=1S/C17H15N5OS/c1-2-8-22-14(23)6-5-12-15(20-21-16(12)22)13-10-19-17(24-13)11-4-3-7-18-9-11/h3-7,9-10H,2,8H2,1H3,(H,20,21)
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n/an/a 6n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization ...


ACS Med Chem Lett 7: 374-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00368
BindingDB Entry DOI: 10.7270/Q20R9RB6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50173875
PNG
(CHEMBL3808756)
Show SMILES CCCn1c2[nH]nc(-c3nc(C(=O)OC)c(s3)-c3cccnc3)c2ccc1=O
Show InChI InChI=1S/C19H17N5O3S/c1-3-9-24-13(25)7-6-12-14(22-23-17(12)24)18-21-15(19(26)27-2)16(28-18)11-5-4-8-20-10-11/h4-8,10H,3,9H2,1-2H3,(H,22,23)
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n/an/a 6n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization ...


ACS Med Chem Lett 7: 374-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00368
BindingDB Entry DOI: 10.7270/Q20R9RB6
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50134212
PNG
(CHEMBL3741453)
Show SMILES CCCn1c2[nH]nc(-c3cnc(s3)-c3ccc(nc3)C(O)=O)c2ccc1=O
Show InChI InChI=1S/C18H15N5O3S/c1-2-7-23-14(24)6-4-11-15(21-22-16(11)23)13-9-20-17(27-13)10-3-5-12(18(25)26)19-8-10/h3-6,8-9H,2,7H2,1H3,(H,21,22)(H,25,26)
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n/an/a<8n/an/an/an/an/an/a



Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis


ACS Med Chem Lett 6: 1080-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00266
BindingDB Entry DOI: 10.7270/Q2GB25VF
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50135114
PNG
(CHEMBL3742072)
Show SMILES [Na+].[Na+].CCCOc1nccc2c(n[nH]c12)-c1cnc(s1)-c1ccc(COP([O-])([O-])=O)nc1
Show InChI InChI=1S/C18H18N5O5PS.2Na/c1-2-7-27-17-16-13(5-6-19-17)15(22-23-16)14-9-21-18(30-14)11-3-4-12(20-8-11)10-28-29(24,25)26;;/h3-6,8-9H,2,7,10H2,1H3,(H,22,23)(H2,24,25,26);;/q;2*+1/p-2
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n/an/a<8n/an/an/an/an/an/a



Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis


ACS Med Chem Lett 6: 1080-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00266
BindingDB Entry DOI: 10.7270/Q2GB25VF
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50135115
PNG
(CHEMBL3741066)
Show SMILES CCCOc1nccc2c(n[nH]c12)-c1cnc(s1)-c1ccc(CO)nc1
Show InChI InChI=1S/C18H17N5O2S/c1-2-7-25-17-16-13(5-6-19-17)15(22-23-16)14-9-21-18(26-14)11-3-4-12(10-24)20-8-11/h3-6,8-9,24H,2,7,10H2,1H3,(H,22,23)
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n/an/a<8n/an/an/an/an/an/a



Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis


ACS Med Chem Lett 6: 1080-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00266
BindingDB Entry DOI: 10.7270/Q2GB25VF
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50173823
PNG
(CHEMBL3809278)
Show SMILES CCCn1c2[nH]nc(-c3cnc(s3)-c3ccc(nc3)C(=O)N(C)C)c2ccc1=O
Show InChI InChI=1S/C20H20N6O2S/c1-4-9-26-16(27)8-6-13-17(23-24-18(13)26)15-11-22-19(29-15)12-5-7-14(21-10-12)20(28)25(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,23,24)
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n/an/a 8n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization ...


ACS Med Chem Lett 7: 374-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00368
BindingDB Entry DOI: 10.7270/Q20R9RB6
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50173641
PNG
(CHEMBL3810223)
Show SMILES CCCn1c2[nH]nc(-c3cnc(s3)-c3ccc(nc3)N3CCN(C)CC3)c2ccc1=O
Show InChI InChI=1S/C22H25N7OS/c1-3-8-29-19(30)7-5-16-20(25-26-21(16)29)17-14-24-22(31-17)15-4-6-18(23-13-15)28-11-9-27(2)10-12-28/h4-7,13-14H,3,8-12H2,1-2H3,(H,25,26)
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n/an/a 8n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization ...


ACS Med Chem Lett 7: 374-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00368
BindingDB Entry DOI: 10.7270/Q20R9RB6
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50173644
PNG
(CHEMBL3810048)
Show SMILES CCCn1c2[nH]nc(-c3cnc(s3)-c3ccc(C)nc3)c2ccc1=O
Show InChI InChI=1S/C18H17N5OS/c1-3-8-23-15(24)7-6-13-16(21-22-17(13)23)14-10-20-18(25-14)12-5-4-11(2)19-9-12/h4-7,9-10H,3,8H2,1-2H3,(H,21,22)
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Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization ...


ACS Med Chem Lett 7: 374-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00368
BindingDB Entry DOI: 10.7270/Q20R9RB6
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50173718
PNG
(CHEMBL3809821)
Show SMILES CCCn1c2[nH]nc(-c3cnc(s3)-c3ccc(CO)nc3)c2ccc1=O
Show InChI InChI=1S/C18H17N5O2S/c1-2-7-23-15(25)6-5-13-16(21-22-17(13)23)14-9-20-18(26-14)11-3-4-12(10-24)19-8-11/h3-6,8-9,24H,2,7,10H2,1H3,(H,21,22)
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Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization ...


ACS Med Chem Lett 7: 374-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00368
BindingDB Entry DOI: 10.7270/Q20R9RB6
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50173720
PNG
(CHEMBL3809947)
Show SMILES CCCn1c2[nH]nc(-c3cnc(s3)-c3ccc(CN4CCOCC4)nc3)c2ccc1=O
Show InChI InChI=1S/C22H24N6O2S/c1-2-7-28-19(29)6-5-17-20(25-26-21(17)28)18-13-24-22(31-18)15-3-4-16(23-12-15)14-27-8-10-30-11-9-27/h3-6,12-13H,2,7-11,14H2,1H3,(H,25,26)
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Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization ...


ACS Med Chem Lett 7: 374-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00368
BindingDB Entry DOI: 10.7270/Q20R9RB6
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50173857
PNG
(CHEMBL3808789)
Show SMILES CCCn1c2[nH]nc(-c3cnc(s3)-c3ccc(nc3)C(=O)NCCN(CC)CC)c2ccc1=O
Show InChI InChI=1S/C24H29N7O2S/c1-4-12-31-20(32)10-8-17-21(28-29-22(17)31)19-15-27-24(34-19)16-7-9-18(26-14-16)23(33)25-11-13-30(5-2)6-3/h7-10,14-15H,4-6,11-13H2,1-3H3,(H,25,33)(H,28,29)
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Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization ...


ACS Med Chem Lett 7: 374-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00368
BindingDB Entry DOI: 10.7270/Q20R9RB6
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50499015
PNG
(CHEMBL3736321)
Show SMILES CCNC(=O)Nc1cn(-c2ncc(Br)cn2)c2cc(cnc12)-c1ccn(CCO)c(=O)c1
Show InChI InChI=1S/C21H20BrN7O3/c1-2-23-21(32)27-16-12-29(20-25-10-15(22)11-26-20)17-7-14(9-24-19(16)17)13-3-4-28(5-6-30)18(31)8-13/h3-4,7-12,30H,2,5-6H2,1H3,(H2,23,27,32)
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n/an/a 8n/an/an/an/an/an/a



Cubist Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarizati...


J Med Chem 58: 8503-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00961
BindingDB Entry DOI: 10.7270/Q24B34BK
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50135116
PNG
(CHEMBL3740365)
Show SMILES CCCOc1nccc2c(n[nH]c12)-c1cnc(s1)-c1ccc(nc1)C(O)=O
Show InChI InChI=1S/C18H15N5O3S/c1-2-7-26-16-15-11(5-6-19-16)14(22-23-15)13-9-21-17(27-13)10-3-4-12(18(24)25)20-8-10/h3-6,8-9H,2,7H2,1H3,(H,22,23)(H,24,25)
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n/an/a<8n/an/an/an/an/an/a



Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis


ACS Med Chem Lett 6: 1080-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00266
BindingDB Entry DOI: 10.7270/Q2GB25VF
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50173874
PNG
(CHEMBL3808699)
Show SMILES CCCn1c2[nH]nc(-c3ncc(s3)-c3cccnc3)c2ccc1=O
Show InChI InChI=1S/C17H15N5OS/c1-2-8-22-14(23)6-5-12-15(20-21-16(12)22)17-19-10-13(24-17)11-4-3-7-18-9-11/h3-7,9-10H,2,8H2,1H3,(H,20,21)
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Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization ...


ACS Med Chem Lett 7: 374-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00368
BindingDB Entry DOI: 10.7270/Q20R9RB6
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50173723
PNG
(CHEMBL3809816)
Show SMILES CCCn1c2[nH]nc(-c3cnc(s3)-c3ccc(CN(CC)CC)nc3)c2ccc1=O
Show InChI InChI=1S/C22H26N6OS/c1-4-11-28-19(29)10-9-17-20(25-26-21(17)28)18-13-24-22(30-18)15-7-8-16(23-12-15)14-27(5-2)6-3/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,25,26)
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Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization ...


ACS Med Chem Lett 7: 374-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00368
BindingDB Entry DOI: 10.7270/Q20R9RB6
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50388097
PNG
(CHEMBL2059375)
Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cncc(c1)C(N)=O)-n1ccc(n1)C(F)(F)F
Show InChI InChI=1S/C20H16F3N7O2/c1-2-26-19(32)14-6-12-16(30-4-3-15(29-30)20(21,22)23)13(9-27-18(12)28-14)10-5-11(17(24)31)8-25-7-10/h3-9H,2H2,1H3,(H2,24,31)(H,26,32)(H,27,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...


Bioorg Med Chem Lett 22: 5150-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.128
BindingDB Entry DOI: 10.7270/Q2D79CG0
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50499034
PNG
(CHEMBL3736385)
Show SMILES CCNC(=O)Nc1cn(-c2nccc(CCO)n2)c2cc(cnc12)-c1cccnc1
Show InChI InChI=1S/C21H21N7O2/c1-2-23-21(30)27-17-13-28(20-24-8-5-16(26-20)6-9-29)18-10-15(12-25-19(17)18)14-4-3-7-22-11-14/h3-5,7-8,10-13,29H,2,6,9H2,1H3,(H2,23,27,30)
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Cubist Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarizati...


J Med Chem 58: 8503-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00961
BindingDB Entry DOI: 10.7270/Q24B34BK
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50406470
PNG
(Kibdelomycin)
Show SMILES [H][C@@]1(C[C@@](O)([C@H](C)NC(=O)c2[nH]c(C)c(Cl)c2Cl)[C@H](O)[C@@H](C)O1)O[C@@H]1CCC(=C)[C@]2([H])C([C@@H](C)C=C[C@@]12[H])C(\O)=C1/C(=O)[C@H](C(C)C)N([C@H]2O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]2OC)C1=O |r,c:36|
Show InChI InChI=1S/C20H20N6O6/c21-20-25-16-13(18(30)26-20)7-12(9-23-16)22-8-10-1-3-11(4-2-10)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,7,9,14,22H,5-6,8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,23,25,26,30)
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Islamia College University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus GyrB


Eur J Med Chem 152: 393-400 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.059
BindingDB Entry DOI: 10.7270/Q2DV1NF1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047346
PNG
(CHEMBL3314589)
Show SMILES CO[C@H]1CN(CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc(c(s1)C(O)=O)-c1ccccn1 |r|
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047347
PNG
(CHEMBL3314590)
Show SMILES CO[C@H]1CN(CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc(-c2nccs2)c(s1)C(O)=O |r|
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047348
PNG
(CHEMBL3314591)
Show SMILES CO[C@H]1CN(CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc(-c2csc(N)n2)c(s1)C(O)=O |r|
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50499014
PNG
(CHEMBL3735341)
Show SMILES CCNC(=O)Nc1cn(-c2ncccn2)c2cc(cnc12)-n1cnc(c1)C(=O)NC1CC1
Show InChI InChI=1S/C21H21N9O2/c1-2-22-21(32)28-15-11-30(20-23-6-3-7-24-20)17-8-14(9-25-18(15)17)29-10-16(26-12-29)19(31)27-13-4-5-13/h3,6-13H,2,4-5H2,1H3,(H,27,31)(H2,22,28,32)
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Cubist Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarizati...


J Med Chem 58: 8503-12 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00961
BindingDB Entry DOI: 10.7270/Q24B34BK
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047328
PNG
(CHEMBL3314537)
Show SMILES Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@@H]2Cl)c2ncc(s2)C(O)=O)c(Cl)c1Cl |r|
Show InChI InChI=1S/C15H15Cl3N4O3S/c1-6-10(17)11(18)12(20-6)13(23)21-8-2-3-22(5-7(8)16)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047329
PNG
(CHEMBL3314538)
Show SMILES CS[C@H]1CN(CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl)c1ncc(s1)C(O)=O |r|
Show InChI InChI=1S/C16H18Cl2N4O3S2/c1-7-11(17)12(18)13(20-7)14(23)21-8-3-4-22(6-10(8)26-2)16-19-5-9(27-16)15(24)25/h5,8,10,20H,3-4,6H2,1-2H3,(H,21,23)(H,24,25)/t8-,10+/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047330
PNG
(CHEMBL3314539)
Show SMILES Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@@H]2S(C)(=O)=O)c2ncc(s2)C(O)=O)c(Cl)c1Cl |r|
Show InChI InChI=1S/C16H18Cl2N4O5S2/c1-7-11(17)12(18)13(20-7)14(23)21-8-3-4-22(6-10(8)29(2,26)27)16-19-5-9(28-16)15(24)25/h5,8,10,20H,3-4,6H2,1-2H3,(H,21,23)(H,24,25)/t8-,10+/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047331
PNG
(CHEMBL3314540)
Show SMILES Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@@H]2N=[N+]=[N-])c2ncc(s2)C(O)=O)c(Cl)c1Cl |r|
Show InChI InChI=1S/C15H15Cl2N7O3S/c1-6-10(16)11(17)12(20-6)13(25)21-7-2-3-24(5-8(7)22-23-18)15-19-4-9(28-15)14(26)27/h4,7-8,20H,2-3,5H2,1H3,(H,21,25)(H,26,27)/t7-,8+/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047334
PNG
(CHEMBL3314543)
Show SMILES Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@]22OCCCO2)c2ncc(s2)C(O)=O)c(Cl)c1Cl |r|
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047335
PNG
(CHEMBL3353959)
Show SMILES COC1COC2(CN(CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)c2ncc(s2)C(O)=O)OC1 |r,wD:10.11,(17.01,-23.51,;18.55,-23.45,;19.26,-22.09,;18.44,-20.78,;19.15,-19.42,;20.69,-19.36,;22.23,-19.29,;22.95,-17.93,;22.11,-16.63,;20.57,-16.7,;19.87,-18.07,;18.33,-18.14,;17.5,-16.84,;18.21,-15.47,;15.97,-16.91,;15.12,-18.19,;13.64,-17.78,;12.44,-18.74,;13.57,-16.24,;12.28,-15.39,;15.01,-15.7,;15.42,-14.22,;24.49,-17.86,;25.44,-19.06,;26.89,-18.51,;26.82,-16.98,;25.33,-16.57,;28.02,-16.01,;29.45,-16.58,;27.79,-14.49,;21.52,-20.65,;20.8,-22.02,)|
Show InChI InChI=1S/C19H22Cl2N4O6S/c1-9-13(20)14(21)15(23-9)16(26)24-12-3-4-25(18-22-5-11(32-18)17(27)28)8-19(12)30-6-10(29-2)7-31-19/h5,10,12,23H,3-4,6-8H2,1-2H3,(H,24,26)(H,27,28)/t10?,12-,19?/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047336
PNG
(CHEMBL3314545)
Show SMILES CO[C@H]1CO[C@]2(CN(CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)c2ncc(s2)C(O)=O)OC1 |r,wD:5.4,10.11,2.1,(17.01,-23.51,;18.55,-23.45,;19.26,-22.09,;20.8,-22.02,;21.52,-20.65,;20.69,-19.36,;22.23,-19.29,;22.95,-17.93,;22.11,-16.63,;20.57,-16.7,;19.87,-18.07,;18.33,-18.14,;17.5,-16.84,;18.21,-15.47,;15.97,-16.91,;15.12,-18.19,;13.64,-17.78,;12.44,-18.74,;13.57,-16.24,;12.28,-15.39,;15.01,-15.7,;15.42,-14.22,;24.49,-17.86,;25.44,-19.06,;26.89,-18.51,;26.82,-16.98,;25.33,-16.57,;28.02,-16.01,;29.45,-16.58,;27.79,-14.49,;19.15,-19.42,;18.44,-20.78,)|
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047337
PNG
(CHEMBL3314546)
Show SMILES Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@]22OCC(C)(C)CO2)c2ncc(s2)C(O)=O)c(Cl)c1Cl |r|
Show InChI InChI=1S/C20H24Cl2N4O5S/c1-10-13(21)14(22)15(24-10)16(27)25-12-4-5-26(18-23-6-11(32-18)17(28)29)7-20(12)30-8-19(2,3)9-31-20/h6,12,24H,4-5,7-9H2,1-3H3,(H,25,27)(H,28,29)/t12-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047338
PNG
(CHEMBL3314582)
Show SMILES CO[C@H]1CN(CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc(c(s1)C(O)=O)-c1nccn1C |r|
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047339
PNG
(CHEMBL3314583)
Show SMILES CO[C@H]1CN(CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc(-c2cn(C)cn2)c(s1)C(O)=O |r|
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047340
PNG
(CHEMBL3314584)
Show SMILES CO[C@H]1CN(CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc(-c2ccn[nH]2)c(s1)C(O)=O |r|
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047341
PNG
(CHEMBL3314585)
Show SMILES CO[C@H]1CN(CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc(-c2ncc[nH]2)c(s1)C(O)=O |r|
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047343
PNG
(CHEMBL3314586)
Show SMILES CO[C@H]1CN(CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc(-c2nc(C)no2)c(s1)C(O)=O |r|
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50047344
PNG
(CHEMBL3314587)
Show SMILES CO[C@H]1CN(CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc(c(s1)C(O)=O)-c1cncc(OCCN(C)C)n1 |r|
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Staphylococcus aureus GyrB


J Med Chem 57: 6060-82 (2014)


Article DOI: 10.1021/jm500462x
BindingDB Entry DOI: 10.7270/Q24J0GR1
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50134213
PNG
(CHEMBL3741270)
Show SMILES CCCc1cccc2c(n[nH]c12)-c1cnc(s1)-c1ccc(nc1)C(O)=O
Show InChI InChI=1S/C19H16N4O2S/c1-2-4-11-5-3-6-13-16(11)22-23-17(13)15-10-21-18(26-15)12-7-8-14(19(24)25)20-9-12/h3,5-10H,2,4H2,1H3,(H,22,23)(H,24,25)
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Gyrase B ATPase activity by fluorescence analysis


ACS Med Chem Lett 6: 1080-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00266
BindingDB Entry DOI: 10.7270/Q2GB25VF
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50173722
PNG
(CHEMBL3809648)
Show SMILES CCCn1c2[nH]nc(-c3cnc(s3)-c3ccc(CN4CCN(C)CC4)nc3)c2ccc1=O
Show InChI InChI=1S/C23H27N7OS/c1-3-8-30-20(31)7-6-18-21(26-27-22(18)30)19-14-25-23(32-19)16-4-5-17(24-13-16)15-29-11-9-28(2)10-12-29/h4-7,13-14H,3,8-12,15H2,1-2H3,(H,26,27)
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Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization ...


ACS Med Chem Lett 7: 374-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00368
BindingDB Entry DOI: 10.7270/Q20R9RB6
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50358847
PNG
(CHEMBL1923432)
Show SMILES Cc1[nH]c(C(=O)NC2CCN(CC2)c2cc(cc(Cl)n2)C(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C17H17Cl3N4O3/c1-8-13(19)14(20)15(21-8)16(25)22-10-2-4-24(5-3-10)12-7-9(17(26)27)6-11(18)23-12/h6-7,10,21H,2-5H2,1H3,(H,22,25)(H,26,27)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...


Bioorg Med Chem Lett 21: 7416-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.010
BindingDB Entry DOI: 10.7270/Q2RB7512
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50006565
PNG
(CHEMBL3235085)
Show SMILES CCNC(=O)Nc1cc(-c2nc(cs2)C(F)(F)F)c(cn1)-c1cncc(c1)C(O)=O
Show InChI InChI=1S/C18H14F3N5O3S/c1-2-23-17(29)26-14-4-11(15-25-13(8-30-15)18(19,20)21)12(7-24-14)9-3-10(16(27)28)6-22-5-9/h3-8H,2H2,1H3,(H,27,28)(H2,23,24,26,29)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based...


Cell Chem Biol 56: 8712-35 (2013)


Article DOI: 10.1021/jm401208b
BindingDB Entry DOI: 10.7270/Q26H4JWF
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50006566
PNG
(CHEMBL3235086)
Show SMILES CCNC(=O)Nc1cc(-c2nc(cs2)C(F)(F)F)c(cn1)-c1cncc(c1)C(N)=O
Show InChI InChI=1S/C18H15F3N6O2S/c1-2-24-17(29)27-14-4-11(16-26-13(8-30-16)18(19,20)21)12(7-25-14)9-3-10(15(22)28)6-23-5-9/h3-8H,2H2,1H3,(H2,22,28)(H2,24,25,27,29)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based...


Cell Chem Biol 56: 8712-35 (2013)


Article DOI: 10.1021/jm401208b
BindingDB Entry DOI: 10.7270/Q26H4JWF
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50006567
PNG
(CHEMBL3235087)
Show SMILES CCNC(=O)Nc1cc(-c2nc(cs2)C(F)(F)F)c(cn1)-c1ncc(s1)C(O)=O
Show InChI InChI=1S/C16H12F3N5O3S2/c1-2-20-15(27)24-11-3-7(13-23-10(6-28-13)16(17,18)19)8(4-21-11)12-22-5-9(29-12)14(25)26/h3-6H,2H2,1H3,(H,25,26)(H2,20,21,24,27)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based...


Cell Chem Biol 56: 8712-35 (2013)


Article DOI: 10.1021/jm401208b
BindingDB Entry DOI: 10.7270/Q26H4JWF
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50006568
PNG
(CHEMBL3235088)
Show SMILES CCNC(=O)Nc1cc(-c2nc(cs2)C(F)(F)F)c(cn1)-c1nc2cccc(C(O)=O)c2s1
Show InChI InChI=1S/C20H14F3N5O3S2/c1-2-24-19(31)28-14-6-10(16-27-13(8-32-16)20(21,22)23)11(7-25-14)17-26-12-5-3-4-9(18(29)30)15(12)33-17/h3-8H,2H2,1H3,(H,29,30)(H2,24,25,28,31)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based...


Cell Chem Biol 56: 8712-35 (2013)


Article DOI: 10.1021/jm401208b
BindingDB Entry DOI: 10.7270/Q26H4JWF
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)
BDBM50006569
PNG
(CHEMBL3235089)
Show SMILES CCNC(=O)Nc1cc(-c2nc(cs2)C(F)(F)F)c(cn1)-c1cncc(c1)-c1n[nH]c(=O)o1
Show InChI InChI=1S/C19H14F3N7O3S/c1-2-24-17(30)27-14-4-11(16-26-13(8-33-16)19(20,21)22)12(7-25-14)9-3-10(6-23-5-9)15-28-29-18(31)32-15/h3-8H,2H2,1H3,(H,29,31)(H2,24,25,27,30)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based...


Cell Chem Biol 56: 8712-35 (2013)


Article DOI: 10.1021/jm401208b
BindingDB Entry DOI: 10.7270/Q26H4JWF
More data for this
Ligand-Target Pair
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