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Compile Data Set for Download or QSAR

Found 21 hits with Last Name = 'alekshun' and Initial = 'mn'   
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
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50371227
PNG
(CHEMBL400462)
Show SMILES CN(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nc2ccc(cc2n1O)[N+]([O-])=O
Show InChI InChI=1S/C22H19N5O4/c1-25(2)17-9-5-15(6-10-17)22(28)23-16-7-3-14(4-8-16)21-24-19-12-11-18(27(30)31)13-20(19)26(21)29/h3-13,29H,1-2H3,(H,23,28)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa ExsA binding to DNA


Bioorg Med Chem Lett 17: 5652-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.072
BindingDB Entry DOI: 10.7270/Q2V69KD8
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319090
PNG
((E)-3-(4-Acetyl-phenyl)-N-[4-(1-hydroxy-6-nitro-1H...)
Show SMILES CC(=O)c1ccc(C=CC(=O)Nc2ccc(cc2)-c2nc3ccc(cc3n2O)[N+]([O-])=O)cc1 |w:8.8|
Show InChI InChI=1S/C24H18N4O5/c1-15(29)17-5-2-16(3-6-17)4-13-23(30)25-19-9-7-18(8-10-19)24-26-21-12-11-20(28(32)33)14-22(21)27(24)31/h2-14,31H,1H3,(H,25,30)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa 388 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50378357
PNG
(CHEMBL575329)
Show SMILES On1c(nc2ccc(cc12)[N+]([O-])=O)-c1ccc(NC(=O)\C=C\c2ccc(F)cc2)cc1
Show InChI InChI=1S/C22H15FN4O4/c23-16-6-1-14(2-7-16)3-12-21(28)24-17-8-4-15(5-9-17)22-25-19-11-10-18(27(30)31)13-20(19)26(22)29/h1-13,29H,(H,24,28)/b12-3+
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n/an/a 3.50E+3n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa ExsA binding to DNA


J Med Chem 52: 5626-34 (2009)


Article DOI: 10.1021/jm9006577
BindingDB Entry DOI: 10.7270/Q2XD12KZ
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319080
PNG
((E)-N-(4-(6-cyano-1-hydroxy-1H-benzo[d]imidazol-2-...)
Show SMILES CSc1ccc(\C=C\C(=O)Nc2ccc(cc2)-c2nc3ccc(cc3n2O)C#N)cn1
Show InChI InChI=1S/C23H17N5O2S/c1-31-22-11-4-15(14-25-22)3-10-21(29)26-18-7-5-17(6-8-18)23-27-19-9-2-16(13-24)12-20(19)28(23)30/h2-12,14,30H,1H3,(H,26,29)/b10-3+
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n/an/a 3.50E+3n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319088
PNG
((E)-2-(2-(4-(3-(4-acetylphenyl)acrylamido)phenyl)-...)
Show SMILES CC(=O)c1ccc(C=CC(=O)Nc2ccc(cc2)-c2nc3c(CC(O)=O)cc(cc3n2O)[N+]([O-])=O)cc1 |w:8.8|
Show InChI InChI=1S/C26H20N4O7/c1-15(31)17-5-2-16(3-6-17)4-11-23(32)27-20-9-7-18(8-10-20)26-28-25-19(13-24(33)34)12-21(30(36)37)14-22(25)29(26)35/h2-12,14,35H,13H2,1H3,(H,27,32)(H,33,34)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50371226
PNG
(CHEMBL251209)
Show SMILES On1c(nc2ccc(cc12)[N+]([O-])=O)-c1ccc(NC(=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H13FN4O4/c21-14-5-1-13(2-6-14)20(26)22-15-7-3-12(4-8-15)19-23-17-10-9-16(25(28)29)11-18(17)24(19)27/h1-11,27H,(H,22,26)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa ExsA binding to DNA


Bioorg Med Chem Lett 17: 5652-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.072
BindingDB Entry DOI: 10.7270/Q2V69KD8
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319089
PNG
((E)-2-(2-(4-(3-(6-acetylpyridin-3-yl)acrylamido)ph...)
Show SMILES CC(=O)c1ccc(C=CC(=O)Nc2ccc(cc2)-c2nc3c(CC(O)=O)cc(cc3n2O)[N+]([O-])=O)cn1 |w:8.8|
Show InChI InChI=1S/C25H19N5O7/c1-14(31)20-8-2-15(13-26-20)3-9-22(32)27-18-6-4-16(5-7-18)25-28-24-17(11-23(33)34)10-19(30(36)37)12-21(24)29(25)35/h2-10,12-13,35H,11H2,1H3,(H,27,32)(H,33,34)
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n/an/a 4.60E+3n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50378358
PNG
(CHEMBL572948)
Show SMILES COc1ccc(\C=C\C(=O)Nc2ccc(cc2)-c2nc3ccc(cc3n2O)[N+]([O-])=O)cc1
Show InChI InChI=1S/C23H18N4O5/c1-32-19-10-2-15(3-11-19)4-13-22(28)24-17-7-5-16(6-8-17)23-25-20-12-9-18(27(30)31)14-21(20)26(23)29/h2-14,29H,1H3,(H,24,28)/b13-4+
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n/an/a 5.90E+3n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa ExsA binding to DNA


J Med Chem 52: 5626-34 (2009)


Article DOI: 10.1021/jm9006577
BindingDB Entry DOI: 10.7270/Q2XD12KZ
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50378359
PNG
(CHEMBL575963)
Show SMILES Cc1cc2nc(-c3ccc(NC(=O)\C=C\c4ccc(F)cc4)cc3)n(O)c2cc1[N+]([O-])=O
Show InChI InChI=1S/C23H17FN4O4/c1-14-12-19-21(13-20(14)28(31)32)27(30)23(26-19)16-5-9-18(10-6-16)25-22(29)11-4-15-2-7-17(24)8-3-15/h2-13,30H,1H3,(H,25,29)/b11-4+
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n/an/a 6.70E+3n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa ExsA binding to DNA


J Med Chem 52: 5626-34 (2009)


Article DOI: 10.1021/jm9006577
BindingDB Entry DOI: 10.7270/Q2XD12KZ
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319081
PNG
((E)-N-(4-(1-hydroxy-6-nitro-1H-benzo[d]imidazol-2-...)
Show SMILES On1c(nc2ccc(cc12)[N+]([O-])=O)-c1ccc(NC(=O)\C=C\c2ccc(nc2)C(F)(F)F)cc1
Show InChI InChI=1S/C22H14F3N5O4/c23-22(24,25)19-9-1-13(12-26-19)2-10-20(31)27-15-5-3-14(4-6-15)21-28-17-8-7-16(30(33)34)11-18(17)29(21)32/h1-12,32H,(H,27,31)/b10-2+
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n/an/a 6.70E+3n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319079
PNG
((E)-N-(4-(1-hydroxy-6-nitro-1H-benzo[d]imidazol-2-...)
Show SMILES CSc1ccc(\C=C\C(=O)Nc2ccc(cc2)-c2nc3ccc(cc3n2O)[N+]([O-])=O)cn1
Show InChI InChI=1S/C22H17N5O4S/c1-32-21-11-3-14(13-23-21)2-10-20(28)24-16-6-4-15(5-7-16)22-25-18-9-8-17(27(30)31)12-19(18)26(22)29/h2-13,29H,1H3,(H,24,28)/b10-2+
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n/an/a 6.90E+3n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319078
PNG
((E)-N-(4-(6-cyano-1-hydroxy-1H-benzo[d]imidazol-2-...)
Show SMILES CSc1ccc(\C=C\C(=O)Nc2ccc(cc2)-c2nc3ccc(cc3n2O)C#N)cc1
Show InChI InChI=1S/C24H18N4O2S/c1-31-20-10-2-16(3-11-20)5-13-23(29)26-19-8-6-18(7-9-19)24-27-21-12-4-17(15-25)14-22(21)28(24)30/h2-14,30H,1H3,(H,26,29)/b13-5+
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n/an/a 7.30E+3n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319092
PNG
((E)-3-(6-acetylpyridin-3-yl)-N-(4-(1-hydroxy-6-nit...)
Show SMILES CC(=O)c1ccc(C=CC(=O)Nc2ccc(cc2)-c2nc3ccc(cc3n2O)[N+]([O-])=O)cn1 |w:8.8|
Show InChI InChI=1S/C23H17N5O5/c1-14(29)19-9-2-15(13-24-19)3-11-22(30)25-17-6-4-16(5-7-17)23-26-20-10-8-18(28(32)33)12-21(20)27(23)31/h2-13,31H,1H3,(H,25,30)
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n/an/a 7.50E+3n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa 388 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319093
PNG
((E)-N-(4-(1-hydroxy-6-nitro-1H-benzo[d]imidazol-2-...)
Show SMILES CSc1ccc(\C=C\C(=O)Nc2ccc(cc2)-c2nc3ccc(cc3n2O)[N+]([O-])=O)cc1
Show InChI InChI=1S/C23H18N4O4S/c1-32-19-10-2-15(3-11-19)4-13-22(28)24-17-7-5-16(6-8-17)23-25-20-12-9-18(27(30)31)14-21(20)26(23)29/h2-14,29H,1H3,(H,24,28)/b13-4+
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n/an/a 1.04E+4n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319091
PNG
((E)-3-(4-acetylphenyl)-N-(4-(6-cyano-1-hydroxy-1H-...)
Show SMILES CC(=O)c1ccc(C=CC(=O)Nc2ccc(cc2)-c2nc3ccc(cc3n2O)C#N)cc1 |w:8.8|
Show InChI InChI=1S/C25H18N4O3/c1-16(30)19-6-2-17(3-7-19)5-13-24(31)27-21-10-8-20(9-11-21)25-28-22-12-4-18(15-26)14-23(22)29(25)32/h2-14,32H,1H3,(H,27,31)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa 388 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319082
PNG
((E)-3-(6-(1H-imidazol-1-yl)pyridin-3-yl)-N-(4-(1-h...)
Show SMILES On1c(nc2ccc(cc12)[N+]([O-])=O)-c1ccc(NC(=O)\C=C\c2ccc(nc2)-n2ccnc2)cc1
Show InChI InChI=1S/C24H17N7O4/c32-23(10-2-16-1-9-22(26-14-16)29-12-11-25-15-29)27-18-5-3-17(4-6-18)24-28-20-8-7-19(31(34)35)13-21(20)30(24)33/h1-15,33H,(H,27,32)/b10-2+
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n/an/a 3.12E+4n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319085
PNG
((E)-3-(4-acetylphenyl)-N-(2-amino-2-oxoethyl)-N-(4...)
Show SMILES CC(=O)c1ccc(C=CC(=O)N(CC(N)=O)c2ccc(cc2)-c2nc3ccc(cc3n2O)[N+]([O-])=O)cc1 |w:8.8|
Show InChI InChI=1S/C26H21N5O6/c1-16(32)18-5-2-17(3-6-18)4-13-25(34)29(15-24(27)33)20-9-7-19(8-10-20)26-28-22-12-11-21(31(36)37)14-23(22)30(26)35/h2-14,35H,15H2,1H3,(H2,27,33)
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n/an/a>4.75E+4n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319086
PNG
((E)-3-(4-acetylphenyl)-N-(2-amino-2-oxoethyl)-N-(4...)
Show SMILES CC(=O)c1ccc(C=CC(=O)N(CC(N)=O)c2ccc(cc2)-c2nc3ccc(cc3n2O)C#N)cc1 |w:8.8|
Show InChI InChI=1S/C27H21N5O4/c1-17(33)20-6-2-18(3-7-20)5-13-26(35)31(16-25(29)34)22-10-8-21(9-11-22)27-30-23-12-4-19(15-28)14-24(23)32(27)36/h2-14,36H,16H2,1H3,(H2,29,34)
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n/an/a>4.90E+4n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319087
PNG
((E)-2-(3-(4-acetylphenyl)-N-(4-(6-cyano-1-hydroxy-...)
Show SMILES CC(=O)c1ccc(C=CC(=O)N(CC(O)=O)c2ccc(cc2)-c2nc3ccc(cc3n2O)C#N)cc1 |w:8.8|
Show InChI InChI=1S/C27H20N4O5/c1-17(32)20-6-2-18(3-7-20)5-13-25(33)30(16-26(34)35)22-10-8-21(9-11-22)27-29-23-12-4-19(15-28)14-24(23)31(27)36/h2-14,36H,16H2,1H3,(H,34,35)
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n/an/a>5.10E+4n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319083
PNG
((E)-3-(6-(dimethylamino)pyridin-3-yl)-N-(4-(1-hydr...)
Show SMILES CN(C)c1ccc(\C=C\C(=O)Nc2ccc(cc2)-c2nc3ccc(cc3n2O)[N+]([O-])=O)cn1
Show InChI InChI=1S/C23H20N6O4/c1-27(2)21-11-3-15(14-24-21)4-12-22(30)25-17-7-5-16(6-8-17)23-26-19-10-9-18(29(32)33)13-20(19)28(23)31/h3-14,31H,1-2H3,(H,25,30)/b12-4+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator ExsA


(Pseudomonas aeruginosa)
BDBM50319084
PNG
((E)-N-(4-(1-hydroxy-6-nitro-1H-benzo[d]imidazol-2-...)
Show SMILES On1c(nc2ccc(cc12)[N+]([O-])=O)-c1ccc(NC(=O)\C=C\c2ccc(cc2)C(O)(O)C(F)(F)F)cc1
Show InChI InChI=1S/C24H17F3N4O6/c25-24(26,27)23(33,34)16-6-1-14(2-7-16)3-12-21(32)28-17-8-4-15(5-9-17)22-29-19-11-10-18(31(36)37)13-20(19)30(22)35/h1-13,33-35H,(H,28,32)/b12-3+
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Paratek Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 ExsA DNA binding activity


Bioorg Med Chem Lett 20: 3380-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.014
BindingDB Entry DOI: 10.7270/Q20R9PJ2
More data for this
Ligand-Target Pair