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Compile Data Set for Download or QSAR

Found 239 hits with Last Name = 'doig' and Initial = 'p'   
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


(Escherichia coli (strain K12))		BDBM159843
PNG
(BDBM159925 | US9040528, 2 | US9040528, 2(b))
Show SMILES C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(C)noc4c(F)c23)C(=O)NC(=O)NC1=O |r|
Show InChI InChI=1S/C19H19FN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)/t7-,9+,15-/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM50103538
PNG
(CHEMBL3357561)
Show SMILES CC1CN2C(C(C)O1)C1(Cc3cc4c(C)noc4c(F)c23)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C19H19FN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)
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n/an/a 0.380n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM50103539
PNG
(CHEMBL3357982)
Show SMILES [H][C@@]12[C@@H](C)O[C@H](C)CN1c1c(CC22C(=O)NC(=O)NC2=O)cc2c(C)noc2c1F |r|
Show InChI InChI=1S/C19H19FN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)/t7-,9-,15+/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM50103540
PNG
(CHEMBL3357983)
Show SMILES [H][C@]12[C@H](C)O[C@@H](C)CN1c1c(CC22C(=O)NC(=O)NC2=O)cc2c(C)noc2c1F |r|
Show InChI InChI=1S/C19H19FN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)/t7-,9-,15+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50102663
PNG
(CHEMBL3343037)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCO
Show InChI InChI=1S/C24H22N4O4/c1-31-21-13-19-20(14-22(21)32-12-11-29)25-15-26-23(19)27-17-7-9-18(10-8-17)28-24(30)16-5-3-2-4-6-16/h2-10,13-15,29H,11-12H2,1H3,(H,28,30)(H,25,26,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
Bifunctional protein GlmU


(Escherichia coli)		BDBM50102673
PNG
(CHEMBL3341771)
Show SMILES COc1cc(cc(c1)-c1c[nH]c(=O)[nH]c1=O)C(=O)Nc1ccc(NC(=O)c2ccccn2)cc1
Show InChI InChI=1S/C24H19N5O5/c1-34-18-11-14(19-13-26-24(33)29-22(19)31)10-15(12-18)21(30)27-16-5-7-17(8-6-16)28-23(32)20-4-2-3-9-25-20/h2-13H,1H3,(H,27,30)(H,28,32)(H2,26,29,31,33)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after...

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM159845
PNG
(US9040528, 2(a))
Show SMILES C[C@H]1CN2[C@@H]([C@@H](C)O1)C1(Cc3cc4c(C)noc4c(F)c23)C(=O)NC(=O)NC1=O |r|
Show InChI InChI=1S/C19H19FN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)/t7-,9+,15-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Bifunctional protein GlmU


(Escherichia coli)		BDBM50102677
PNG
(CHEMBL3343057)
Show SMILES COc1cc(cc(c1)-c1c[nH]c(=O)[nH]c1=O)C(=O)Nc1ccc(NC(=O)C2CCCCN2)cc1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after...

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50102665
PNG
(CHEMBL3343039)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(N)=O
Show InChI InChI=1S/C24H21N5O4/c1-32-20-11-18-19(12-21(20)33-13-22(25)30)26-14-27-23(18)28-16-7-9-17(10-8-16)29-24(31)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H2,25,30)(H,29,31)(H,26,27,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM160047
PNG
(US9040528, 180)
Show SMILES C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(Cl)noc4c(F)c23)C(=O)NC(=O)NC1=O |r|
Show InChI InChI=1S/C18H16ClFN4O5/c1-6-5-24-11-8(3-9-12(10(11)20)29-23-14(9)19)4-18(13(24)7(2)28-6)15(25)21-17(27)22-16(18)26/h3,6-7,13H,4-5H2,1-2H3,(H2,21,22,25,26,27)/t6-,7+,13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM159842
PNG
(US9040528, 1)
Show SMILES C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(N)noc4c(F)c23)C(=O)NC(=O)NC1=O |r|
Show InChI InChI=1S/C18H18FN5O5/c1-6-5-24-11-8(3-9-12(10(11)19)29-23-14(9)20)4-18(13(24)7(2)28-6)15(25)21-17(27)22-16(18)26/h3,6-7,13H,4-5H2,1-2H3,(H2,20,23)(H2,21,22,25,26,27)/t6-,7+,13-/m1/s1
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n/an/a 260n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Bifunctional protein GlmU


(Escherichia coli)		BDBM50102714
PNG
(CHEMBL3343050)
Show SMILES COc1cc(cc(c1O)-c1c[nH]c(=O)[nH]c1=O)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H20N4O6/c1-35-20-12-15(11-18(21(20)30)19-13-26-25(34)29-24(19)33)23(32)28-17-9-7-16(8-10-17)27-22(31)14-5-3-2-4-6-14/h2-13,30H,1H3,(H,27,31)(H,28,32)(H2,26,29,33,34)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after...

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 270n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50102661
PNG
(CHEMBL3343033)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
Show InChI InChI=1S/C22H18N4O3/c1-29-20-11-17-18(12-19(20)27)23-13-24-21(17)25-15-7-9-16(10-8-15)26-22(28)14-5-3-2-4-6-14/h2-13,27H,1H3,(H,26,28)(H,23,24,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM50103535
PNG
(CHEMBL3357988)
Show SMILES CC1CN2C(C(C)O1)C1(Cc3cc4c(noc4c(F)c23)C2CC2)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C21H21FN4O5/c1-8-7-26-15-11(5-12-14(10-3-4-10)25-31-16(12)13(15)22)6-21(17(26)9(2)30-8)18(27)23-20(29)24-19(21)28/h5,8-10,17H,3-4,6-7H2,1-2H3,(H2,23,24,27,28,29)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM50103541
PNG
(CHEMBL3357990)
Show SMILES CC1CC(C)C2N(C1)c1c(CC22C(=O)NC(=O)NC2=O)cc2c(C)noc2c1F
Show InChI InChI=1S/C20H21FN4O4/c1-8-4-9(2)16-20(17(26)22-19(28)23-18(20)27)6-11-5-12-10(3)24-29-15(12)13(21)14(11)25(16)7-8/h5,8-9,16H,4,6-7H2,1-3H3,(H2,22,23,26,27,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Bifunctional protein GlmU


(Escherichia coli)		BDBM50102674
PNG
(CHEMBL3343051)
Show SMILES O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1cccc(c1)-c1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C23H17N5O4/c29-20(15-5-3-4-14(12-15)18-13-25-23(32)28-21(18)30)26-16-7-9-17(10-8-16)27-22(31)19-6-1-2-11-24-19/h1-13H,(H,26,29)(H,27,31)(H2,25,28,30,32)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after...

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
Bifunctional protein GlmU


(Escherichia coli)		BDBM50102681
PNG
(CHEMBL3343041)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(Cl)nc2cc1O
Show InChI InChI=1S/C22H17ClN4O3/c1-30-19-11-16-17(12-18(19)28)26-22(23)27-20(16)24-14-7-9-15(10-8-14)25-21(29)13-5-3-2-4-6-13/h2-12,28H,1H3,(H,25,29)(H,24,26,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after...

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM50103537
PNG
(CHEMBL3357984)
Show SMILES CC1CN2C(C(C)O1)C1(Cc3cc4c(C)noc4c(Cl)c23)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C19H19ClN4O5/c1-7-6-24-13-10(4-11-8(2)23-29-14(11)12(13)20)5-19(15(24)9(3)28-7)16(25)21-18(27)22-17(19)26/h4,7,9,15H,5-6H2,1-3H3,(H2,21,22,25,26,27)
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n/an/a 370n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM159943
PNG
(US9040528, 93 | US9040528, 93(b))
Show SMILES C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(noc4c(F)c23)C(F)F)C(=O)NC(=O)NC1=O |r|
Show InChI InChI=1S/C19H17F3N4O5/c1-6-5-26-12-8(3-9-11(15(21)22)25-31-13(9)10(12)20)4-19(14(26)7(2)30-6)16(27)23-18(29)24-17(19)28/h3,6-7,14-15H,4-5H2,1-2H3,(H2,23,24,27,28,29)/t6-,7+,14-/m1/s1
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n/an/a 480n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50102667
PNG
(CHEMBL3343042)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCc3ccccn3)nc2cc1O
Show InChI InChI=1S/C29H26N6O3/c1-38-26-17-23-24(18-25(26)36)34-29(31-16-14-20-9-5-6-15-30-20)35-27(23)32-21-10-12-22(13-11-21)33-28(37)19-7-3-2-4-8-19/h2-13,15,17-18,36H,14,16H2,1H3,(H,33,37)(H2,31,32,34,35)
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n/an/a 579n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM159940
PNG
(US9040528, 92 | US9040528, 92(b))
Show SMILES C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(noc4c(F)c23)C(F)(F)F)C(=O)NC(=O)NC1=O |r|
Show InChI InChI=1S/C19H16F4N4O5/c1-6-5-27-11-8(3-9-12(10(11)20)32-26-13(9)19(21,22)23)4-18(14(27)7(2)31-6)15(28)24-17(30)25-16(18)29/h3,6-7,14H,4-5H2,1-2H3,(H2,24,25,28,29,30)/t6-,7+,14-/m1/s1
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n/an/a 610n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Bifunctional protein GlmU


(Escherichia coli)		BDBM50102667
PNG
(CHEMBL3343042)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCc3ccccn3)nc2cc1O
Show InChI InChI=1S/C29H26N6O3/c1-38-26-17-23-24(18-25(26)36)34-29(31-16-14-20-9-5-6-15-30-20)35-27(23)32-21-10-12-22(13-11-21)33-28(37)19-7-3-2-4-8-19/h2-13,15,17-18,36H,14,16H2,1H3,(H,33,37)(H2,31,32,34,35)
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n/an/a 650n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after...

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50245790
PNG
(4-amino-2-(butylthio)-8-(3,4-dichlorobenzyl)pterid...)
Show SMILES CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1
Show InChI InChI=1S/C17H17Cl2N5O2S/c1-2-3-6-27-17-22-13(20)12-14(23-17)24(16(26)15(25)21-12)8-9-4-5-10(18)11(19)7-9/h4-5,7H,2-3,6,8H2,1H3,(H,21,25)(H2,20,22,23)
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n/an/a 650n/an/an/an/a8.0n/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC

Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50102664
PNG
(CHEMBL3343038)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(O)=O
Show InChI InChI=1S/C24H20N4O5/c1-32-20-11-18-19(12-21(20)33-13-22(29)30)25-14-26-23(18)27-16-7-9-17(10-8-16)28-24(31)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,28,31)(H,29,30)(H,25,26,27)
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n/an/a 689n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50245948
PNG
(2-(butylthio)-8-(4-fluorobenzyl)-4-(methylamino)pt...)
Show SMILES CCCCSc1nc(NC)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
Show InChI InChI=1S/C18H20FN5O2S/c1-3-4-9-27-18-22-14(20-2)13-15(23-18)24(17(26)16(25)21-13)10-11-5-7-12(19)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,21,25)(H,20,22,23)
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n/an/a 900n/an/an/an/a8.0n/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC

Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM159895
PNG
(US9040528, 51)
Show SMILES COc1noc2c(F)c3N4C[C@@H](C)O[C@@H](C)[C@@H]4C4(Cc3cc12)C(=O)NC(=O)NC4=O |r|
Show InChI InChI=1S/C19H19FN4O6/c1-7-6-24-12-9(4-10-13(11(12)20)30-23-15(10)28-3)5-19(14(24)8(2)29-7)16(25)21-18(27)22-17(19)26/h4,7-8,14H,5-6H2,1-3H3,(H2,21,22,25,26,27)/t7-,8+,14-/m1/s1
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n/an/a 970n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Bifunctional protein GlmU


(Escherichia coli)		BDBM50102678
PNG
(CHEMBL3343058)
Show SMILES CCNC(=O)Nc1ccc(NC(=O)c2cc(OC)cc(c2)-c2c[nH]c(=O)[nH]c2=O)cc1
Show InChI InChI=1S/C21H21N5O5/c1-3-22-20(29)25-15-6-4-14(5-7-15)24-18(27)13-8-12(9-16(10-13)31-2)17-11-23-21(30)26-19(17)28/h4-11H,3H2,1-2H3,(H,24,27)(H2,22,25,29)(H2,23,26,28,30)
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n/an/a 970n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after...

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50263189
PNG
(9-(3-chloro-2,6-difluorobenzyl)-2-(butylthio)-9H-p...)
Show SMILES CCCCSc1ncc2ncn(Cc3c(F)ccc(Cl)c3F)c2n1
Show InChI InChI=1S/C16H15ClF2N4S/c1-2-3-6-24-16-20-7-13-15(22-16)23(9-21-13)8-10-12(18)5-4-11(17)14(10)19/h4-5,7,9H,2-3,6,8H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI

Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50245949
PNG
(2-(butylthio)-4-(dimethylamino)-8-(4-fluorobenzyl)...)
Show SMILES CCCCSc1nc(N(C)C)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
Show InChI InChI=1S/C19H22FN5O2S/c1-4-5-10-28-19-22-15(24(2)3)14-16(23-19)25(18(27)17(26)21-14)11-12-6-8-13(20)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,21,26)
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n/an/a 1.10E+3n/an/an/an/a8.0n/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC

Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Bifunctional protein GlmU


(Escherichia coli)		BDBM50102661
PNG
(CHEMBL3343033)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
Show InChI InChI=1S/C22H18N4O3/c1-29-20-11-17-18(12-19(20)27)23-13-24-21(17)25-15-7-9-16(10-8-15)26-22(28)14-5-3-2-4-6-14/h2-13,27H,1H3,(H,26,28)(H,23,24,25)
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n/an/a 1.30E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after...

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50263105
PNG
(9-(2-methoxy-5-nitrobenzyl)-2-(butylthio)-9H-purin...)
Show SMILES CCCCSc1nc(N)c2ncn(Cc3cc(ccc3OC)[N+]([O-])=O)c2n1
Show InChI InChI=1S/C17H20N6O3S/c1-3-4-7-27-17-20-15(18)14-16(21-17)22(10-19-14)9-11-8-12(23(24)25)5-6-13(11)26-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,18,20,21)
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n/an/a 1.40E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI

Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50245789
PNG
(4-amino-2-(butylthio)-8-(2,6-difluorobenzyl)pterid...)
Show SMILES CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3c(F)cccc3F)c2n1
Show InChI InChI=1S/C17H17F2N5O2S/c1-2-3-7-27-17-22-13(20)12-14(23-17)24(16(26)15(25)21-12)8-9-10(18)5-4-6-11(9)19/h4-6H,2-3,7-8H2,1H3,(H,21,25)(H2,20,22,23)
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n/an/a 1.50E+3n/an/an/an/a8.0n/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC

Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM50103536
PNG
(CHEMBL3357987)
Show SMILES COCc1noc2c(F)c3N4CC(C)OC(C)C4C4(Cc3cc12)C(=O)NC(=O)NC4=O
Show InChI InChI=1S/C20H21FN4O6/c1-8-6-25-14-10(4-11-12(7-29-3)24-31-15(11)13(14)21)5-20(16(25)9(2)30-8)17(26)22-19(28)23-18(20)27/h4,8-9,16H,5-7H2,1-3H3,(H2,22,23,26,27,28)
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n/an/a 1.60E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Bifunctional protein GlmU


(Escherichia coli)		BDBM50102676
PNG
(CHEMBL3343055)
Show SMILES COc1cc(cc(c1)C(=O)Nc1ccc(NC(=O)c2ccccn2)cc1)N1CCC(=O)NC1=O
Show InChI InChI=1S/C24H21N5O5/c1-34-19-13-15(12-18(14-19)29-11-9-21(30)28-24(29)33)22(31)26-16-5-7-17(8-6-16)27-23(32)20-4-2-3-10-25-20/h2-8,10,12-14H,9,11H2,1H3,(H,26,31)(H,27,32)(H,28,30,33)
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n/an/a 1.70E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after...

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50245788
PNG
(4-amino-2-(butylthio)-8-(3,5-dimethoxybenzyl)pteri...)
Show SMILES CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3cc(OC)cc(OC)c3)c2n1
Show InChI InChI=1S/C19H23N5O4S/c1-4-5-6-29-19-22-15(20)14-16(23-19)24(18(26)17(25)21-14)10-11-7-12(27-2)9-13(8-11)28-3/h7-9H,4-6,10H2,1-3H3,(H,21,25)(H2,20,22,23)
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n/an/a 1.70E+3n/an/an/an/a8.0n/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC

Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50246530
PNG
(4-amino-8-benzyl-2-(cyclopentylthio)pteridine-6,7(...)
Show SMILES Nc1nc(SC2CCCC2)nc2n(Cc3ccccc3)c(=O)c(=O)[nH]c12
Show InChI InChI=1S/C18H19N5O2S/c19-14-13-15(22-18(21-14)26-12-8-4-5-9-12)23(17(25)16(24)20-13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,20,24)(H2,19,21,22)
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n/an/a 1.90E+3n/an/an/an/a8.0n/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC

Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50263187
PNG
(9-(3-chloro-2,6-difluorobenzyl)-2-butoxy-N-(pyridi...)
Show SMILES CCCCOc1nc(NCc2cccnc2)c2ncn(Cc3c(F)ccc(Cl)c3F)c2n1
Show InChI InChI=1S/C22H21ClF2N6O/c1-2-3-9-32-22-29-20(27-11-14-5-4-8-26-10-14)19-21(30-22)31(13-28-19)12-15-17(24)7-6-16(23)18(15)25/h4-8,10,13H,2-3,9,11-12H2,1H3,(H,27,29,30)
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n/an/a 2.00E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI

Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50245950
PNG
(2-(butylthio)-8-(4-fluorobenzyl)-4-(3-hydroxyazeti...)
Show SMILES CCCCSc1nc(N2CC(O)C2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
Show InChI InChI=1S/C20H22FN5O3S/c1-2-3-8-30-20-23-16(25-10-14(27)11-25)15-17(24-20)26(19(29)18(28)22-15)9-12-4-6-13(21)7-5-12/h4-7,14,27H,2-3,8-11H2,1H3,(H,22,28)
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n/an/a 2.10E+3n/an/an/an/a8.0n/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC

Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Bifunctional protein GlmU


(Escherichia coli)		BDBM50102662
PNG
(CHEMBL3343034)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(C)nc2cc1O
Show InChI InChI=1S/C23H20N4O3/c1-14-24-19-13-20(28)21(30-2)12-18(19)22(25-14)26-16-8-10-17(11-9-16)27-23(29)15-6-4-3-5-7-15/h3-13,28H,1-2H3,(H,27,29)(H,24,25,26)
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n/an/a 2.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after...

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50263107
PNG
(9-(3-chloro-2,6-difluorobenzyl)-2-(butylthio)-9H-p...)
Show SMILES CCCCSc1nc(N)c2ncn(Cc3c(F)ccc(Cl)c3F)c2n1
Show InChI InChI=1S/C16H16ClF2N5S/c1-2-3-6-25-16-22-14(20)13-15(23-16)24(8-21-13)7-9-11(18)5-4-10(17)12(9)19/h4-5,8H,2-3,6-7H2,1H3,(H2,20,22,23)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI

Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50246529
PNG
(4-amino-8-benzyl-2-(butylthio)pteridine-6,7(5H,8H)...)
Show SMILES CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccccc3)c2n1
Show InChI InChI=1S/C17H19N5O2S/c1-2-3-9-25-17-20-13(18)12-14(21-17)22(16(24)15(23)19-12)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,19,23)(H2,18,20,21)
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n/an/a 2.40E+3n/an/an/an/a8.0n/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC

Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50245993
PNG
(2-(butylthio)-8-(4-fluorobenzyl)-4-(2-morpholinoet...)
Show SMILES CCCCSc1nc(NCCN2CCOCC2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
Show InChI InChI=1S/C23H29FN6O3S/c1-2-3-14-34-23-27-19(25-8-9-29-10-12-33-13-11-29)18-20(28-23)30(22(32)21(31)26-18)15-16-4-6-17(24)7-5-16/h4-7H,2-3,8-15H2,1H3,(H,26,31)(H,25,27,28)
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n/an/a 2.50E+3n/an/an/an/a8.0n/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC

Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
Bifunctional protein GlmU


(Escherichia coli)		BDBM50102679
PNG
(CHEMBL3343035)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(nc2cc1O)-c1ccccn1
Show InChI InChI=1S/C27H21N5O3/c1-35-24-15-20-22(16-23(24)33)31-26(21-9-5-6-14-28-21)32-25(20)29-18-10-12-19(13-11-18)30-27(34)17-7-3-2-4-8-17/h2-16,33H,1H3,(H,30,34)(H,29,31,32)
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n/an/a 2.70E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after...

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
Bifunctional protein GlmU


(Escherichia coli)		BDBM50102669
PNG
(CHEMBL3343045)
Show SMILES Oc1ccc(cc1[N+]([O-])=O)C(=O)Nc1ccc(NC(=O)c2ccccn2)cc1
Show InChI InChI=1S/C19H14N4O5/c24-17-9-4-12(11-16(17)23(27)28)18(25)21-13-5-7-14(8-6-13)22-19(26)15-3-1-2-10-20-15/h1-11,24H,(H,21,25)(H,22,26)
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n/an/a 3.10E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after...

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50245847
PNG
(4-amino-2-(butylthio)-8-(4-fluorobenzyl)pteridine-...)
Show SMILES CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
Show InChI InChI=1S/C17H18FN5O2S/c1-2-3-8-26-17-21-13(19)12-14(22-17)23(16(25)15(24)20-12)9-10-4-6-11(18)7-5-10/h4-7H,2-3,8-9H2,1H3,(H,20,24)(H2,19,21,22)
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n/an/a 3.50E+3n/an/an/an/a8.0n/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC

Bioorg Med Chem Lett 18: 6100-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.022
BindingDB Entry DOI: 10.7270/Q2W66KM4
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM50103542
PNG
(CHEMBL3357989)
Show SMILES CC1CN2C(C(C)O1)C1(Cc3cc4c(noc4c(F)c23)C(C)(C)C)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C22H25FN4O5/c1-9-8-27-14-11(6-12-15(13(14)23)32-26-16(12)21(3,4)5)7-22(17(27)10(2)31-9)18(28)24-20(30)25-19(22)29/h6,9-10,17H,7-8H2,1-5H3,(H2,24,25,28,29,30)
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n/an/a 4.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay

J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50263106
PNG
(9-(2,6-difluorobenzyl)-2-(butylthio)-9H-purin-6-am...)
Show SMILES CCCCSc1nc(N)c2ncn(Cc3c(F)cccc3F)c2n1
Show InChI InChI=1S/C16H17F2N5S/c1-2-3-7-24-16-21-14(19)13-15(22-16)23(9-20-13)8-10-11(17)5-4-6-12(10)18/h4-6,9H,2-3,7-8H2,1H3,(H2,19,21,22)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI

Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
Bifunctional protein GlmU


(Escherichia coli)		BDBM50102725
PNG
(CHEMBL3343056)
Show SMILES COc1cc(cc(c1)-c1cnc(=O)[nH]c1)C(=O)Nc1ccc(NC(=O)c2ccccn2)cc1
Show InChI InChI=1S/C24H19N5O4/c1-33-20-11-15(17-13-26-24(32)27-14-17)10-16(12-20)22(30)28-18-5-7-19(8-6-18)29-23(31)21-4-2-3-9-25-21/h2-14H,1H3,(H,28,30)(H,29,31)(H,26,27,32)
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n/an/a 4.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after...

Bioorg Med Chem 22: 6256-69 (2014)


Article DOI: 10.1016/j.bmc.2014.08.017
BindingDB Entry DOI: 10.7270/Q2SN0BR9
More data for this
Ligand-Target Pair
Glutamate racemase


(Enterococcus faecalis)		BDBM50263141
PNG
(9-(2,6-difluoro-3-methylbenzyl)-2-(1,1,1,2,2-penta...)
Show SMILES CCC(Oc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C18H16F7N5O/c1-3-11(17(21,22)18(23,24)25)31-16-28-14(26)13-15(29-16)30(7-27-13)6-9-10(19)5-4-8(2)12(9)20/h4-5,7,11H,3,6H2,1-2H3,(H2,26,28,29)
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n/an/a 4.30E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis MurI

Bioorg Med Chem Lett 18: 4368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.068
BindingDB Entry DOI: 10.7270/Q28052D6
More data for this
Ligand-Target Pair
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