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Found 99 hits from AstraZeneca India Pvt. Ltd.   
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
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50425950
PNG
(CHEMBL2311561 | Isoniazid-NAD)
Show SMILES NC(=O)C1=CN(C=C[C@H]1C(=O)c1ccncc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C27H32N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-40H,8-9H2,(H2,29,41)(H,42,43)(H,44,45)(H2,28,31,32)/t13-,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1
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PubMed
0.75n/an/an/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis inhA


J Med Chem 56: 8533-42 (2013)


Article DOI: 10.1021/jm4012033
BindingDB Entry DOI: 10.7270/Q2SB4769
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010376
PNG
(CHEMBL3263618)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C22H27N5O5S/c1-3-23-21(29)26-22-24-17-11-16(15-4-6-27(7-9-30-2)18(28)10-15)19(25-20(17)33-22)32-13-14-5-8-31-12-14/h4,6,10-11,14H,3,5,7-9,12-13H2,1-2H3,(H2,23,24,26,29)
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n/an/a<0.5n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123118
PNG
((S)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1nc(Nc2nc(N[C@H](CO)c3cccc(F)c3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C21H25FN8O/c1-21(2,3)16-9-17(29-30(16)4)25-18-14-10-23-28-19(14)27-20(26-18)24-15(11-31)12-6-5-7-13(22)8-12/h5-10,15,31H,11H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-/m1/s1
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n/an/a<0.5n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123125
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES CN1[C@H](CNC(=O)OC[C@H](Nc2nc(Nc3cc(n(C)n3)C(C)(C)C)c3c[nH]nc3n2)c2ccccc2)CNC1=O
Show InChI InChI=1S/C27H35N11O3/c1-27(2,3)20-11-21(36-38(20)5)32-22-18-14-30-35-23(18)34-24(33-22)31-19(16-9-7-6-8-10-16)15-41-26(40)29-13-17-12-28-25(39)37(17)4/h6-11,14,17,19H,12-13,15H2,1-5H3,(H,28,39)(H,29,40)(H3,30,31,32,33,34,35,36)/t17-,19-/m0/s1
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n/an/a<0.5n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123114
PNG
((1R,2S)-1-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1nc(Nc2nc(N[C@H]3[C@@H](O)Cc4ccccc34)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1
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n/an/a<0.5n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123127
PNG
((R)-((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCOC(CN)C3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18?,20-/m0/s1
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n/an/a 0.600n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123107
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C21H32N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h10-11,13,15,30H,5-9,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1
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n/an/a 0.600n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123123
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C24H32N10O2/c1-24(2,3)18-12-19(33-34(18)4)29-20-16-13-27-32-21(16)31-22(30-20)28-17(15-8-6-5-7-9-15)14-36-23(35)26-11-10-25/h5-9,12-13,17H,10-11,14,25H2,1-4H3,(H,26,35)(H3,27,28,29,30,31,32,33)/t17-/m0/s1
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n/an/a 0.700n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010373
PNG
(CHEMBL3263615)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(C)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C20H23N5O4S/c1-3-21-19(27)24-20-22-15-9-14(13-4-6-25(2)16(26)8-13)17(23-18(15)30-20)29-11-12-5-7-28-10-12/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3,(H2,21,22,24,27)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123124
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCc3cc(=O)c(O)cn3O)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C
Show InChI InChI=1S/C27H32N10O6/c1-27(2,3)22-11-23(33-36(22)4)31-24-21-13-29-35-43(21)34-25(32-24)30-18(16-8-6-5-7-9-16)15-42-26(40)28-12-17-10-19(38)20(39)14-37(17)41/h5-11,13-14,18,35,39,41H,12,15H2,1-4H3,(H,28,40)(H2,30,31,32,33,34)/t18-/m0/s1
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n/an/a<1n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123111
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1
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n/an/a 1n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123119
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES COc1cc(ccn1)[C@H](CO)Nc1nc(Nc2cc(n(C)n2)C(C)(C)C)c2c[nH]nc2n1
Show InChI InChI=1S/C21H27N9O2/c1-21(2,3)15-9-16(29-30(15)4)25-18-13-10-23-28-19(13)27-20(26-18)24-14(11-31)12-6-7-22-17(8-12)32-5/h6-10,14,31H,11H2,1-5H3,(H3,23,24,25,26,27,28,29)/t14-/m0/s1
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n/an/a 1.20n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123124
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCc3cc(=O)c(O)cn3O)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C
Show InChI InChI=1S/C27H32N10O6/c1-27(2,3)22-11-23(33-36(22)4)31-24-21-13-29-35-43(21)34-25(32-24)30-18(16-8-6-5-7-9-16)15-42-26(40)28-12-17-10-19(38)20(39)14-37(17)41/h5-11,13-14,18,35,39,41H,12,15H2,1-4H3,(H,28,40)(H2,30,31,32,33,34)/t18-/m0/s1
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n/an/a 1.30n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123122
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C24H31N9O3/c1-24(2,3)18-12-19(32-33(18)4)28-20-16-13-26-31-21(16)30-22(29-20)27-17(15-8-6-5-7-9-15)14-36-23(35)25-10-11-34/h5-9,12-13,17,34H,10-11,14H2,1-4H3,(H,25,35)(H3,26,27,28,29,30,31,32)/t17-/m0/s1
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n/an/a 2n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123114
PNG
((1R,2S)-1-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1nc(Nc2nc(N[C@H]3[C@@H](O)Cc4ccccc34)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1
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n/an/a 2n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010340
PNG
(CHEMBL3263621)
Show SMILES CCNC(=O)Nc1nc2cc(c(OCC3CCOC3)nc2s1)-c1ccn(CCN2CCOCC2)c(=O)c1
Show InChI InChI=1S/C25H32N6O5S/c1-2-26-24(33)29-25-27-20-14-19(22(28-23(20)37-25)36-16-17-4-10-35-15-17)18-3-5-31(21(32)13-18)7-6-30-8-11-34-12-9-30/h3,5,13-14,17H,2,4,6-12,15-16H2,1H3,(H2,26,27,29,33)
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n/an/a 2.20n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010377
PNG
(CHEMBL3263619)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(O[C@@H]3CCOC3)nc2s1
Show InChI InChI=1S/C21H25N5O5S/c1-3-22-20(28)25-21-23-16-11-15(13-4-6-26(7-9-29-2)17(27)10-13)18(24-19(16)32-21)31-14-5-8-30-12-14/h4,6,10-11,14H,3,5,7-9,12H2,1-2H3,(H2,22,23,25,28)/t14-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123125
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES CN1[C@H](CNC(=O)OC[C@H](Nc2nc(Nc3cc(n(C)n3)C(C)(C)C)c3c[nH]nc3n2)c2ccccc2)CNC1=O
Show InChI InChI=1S/C27H35N11O3/c1-27(2,3)20-11-21(36-38(20)5)32-22-18-14-30-35-23(18)34-24(33-22)31-19(16-9-7-6-8-10-16)15-41-26(40)29-13-17-12-28-25(39)37(17)4/h6-11,14,17,19H,12-13,15H2,1-5H3,(H,28,39)(H,29,40)(H3,30,31,32,33,34,35,36)/t17-,19-/m0/s1
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n/an/a 3n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010339
PNG
(CHEMBL3263620)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccn(CCN(C)C)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C23H30N6O4S/c1-4-24-22(31)27-23-25-18-12-17(16-5-7-29(19(30)11-16)9-8-28(2)3)20(26-21(18)34-23)33-14-15-6-10-32-13-15/h5,7,11-12,15H,4,6,8-10,13-14H2,1-3H3,(H2,24,25,27,31)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50442997
PNG
(CHEMBL3088172)
Show SMILES Cc1csc(n1)[C@](C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1
Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in ...


J Med Chem 56: 8533-42 (2013)


Article DOI: 10.1021/jm4012033
BindingDB Entry DOI: 10.7270/Q2SB4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurC


(Escherichia coli)
BDBM123122
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C24H31N9O3/c1-24(2,3)18-12-19(32-33(18)4)28-20-16-13-26-31-21(16)30-22(29-20)27-17(15-8-6-5-7-9-15)14-36-23(35)25-10-11-34/h5-9,12-13,17,34H,10-11,14H2,1-4H3,(H,25,35)(H3,26,27,28,29,30,31,32)/t17-/m0/s1
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n/an/a 3n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010338
PNG
(CHEMBL3259858)
Show SMILES CCNC(=O)Nc1nc2cc(c(N[C@H]3CCOC3)nc2s1)-c1ccn(CCOC)c(=O)c1
Show InChI InChI=1S/C21H26N6O4S/c1-3-22-20(29)26-21-24-16-11-15(13-4-6-27(7-9-30-2)17(28)10-13)18(25-19(16)32-21)23-14-5-8-31-12-14/h4,6,10-11,14H,3,5,7-9,12H2,1-2H3,(H,23,25)(H2,22,24,26,29)/t14-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123117
PNG
((R)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...)
Show SMILES COc1ccc(cc1)[C@H](CO)Nc1nc(Nc2cc(n(C)n2)C(C)(C)C)c2c[nH]nc2n1
Show InChI InChI=1S/C22H28N8O2/c1-22(2,3)17-10-18(29-30(17)4)25-19-15-11-23-28-20(15)27-21(26-19)24-16(12-31)13-6-8-14(32-5)9-7-13/h6-11,16,31H,12H2,1-5H3,(H3,23,24,25,26,27,28,29)/t16-/m0/s1
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n/an/a 4n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010371
PNG
(CHEMBL3263613)
Show SMILES CCNC(=O)Nc1nc2cc(c(OCC3CCOC3)nc2s1)-c1cncc(OCCN2CCOCC2)c1
Show InChI InChI=1S/C25H32N6O5S/c1-2-27-24(32)30-25-28-21-12-20(22(29-23(21)37-25)36-16-17-3-7-34-15-17)18-11-19(14-26-13-18)35-10-6-31-4-8-33-9-5-31/h11-14,17H,2-10,15-16H2,1H3,(H2,27,28,30,32)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123118
PNG
((S)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1nc(Nc2nc(N[C@H](CO)c3cccc(F)c3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C21H25FN8O/c1-21(2,3)16-9-17(29-30(16)4)25-18-14-10-23-28-19(14)27-20(26-18)24-15(11-31)12-6-5-7-13(22)8-12/h5-10,15,31H,11H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-/m1/s1
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n/an/a 4n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123123
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C24H32N10O2/c1-24(2,3)18-12-19(33-34(18)4)29-20-16-13-27-32-21(16)31-22(30-20)28-17(15-8-6-5-7-9-15)14-36-23(35)26-11-10-25/h5-9,12-13,17H,10-11,14,25H2,1-4H3,(H,26,35)(H3,27,28,29,30,31,32,33)/t17-/m0/s1
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n/an/a 4n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50443004
PNG
(CHEMBL3088173)
Show SMILES Cc1csc(n1)C(C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1
Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in ...


J Med Chem 56: 8533-42 (2013)


Article DOI: 10.1021/jm4012033
BindingDB Entry DOI: 10.7270/Q2SB4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010374
PNG
(CHEMBL3263616)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cc(C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C21H25N5O4S/c1-4-22-20(28)25-21-23-16-9-15(14-7-12(2)26(3)17(27)8-14)18(24-19(16)31-21)30-11-13-5-6-29-10-13/h7-9,13H,4-6,10-11H2,1-3H3,(H2,22,23,25,28)
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n/an/a 4.60n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123111
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1
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n/an/a<5n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010347
PNG
(CHEMBL3263591)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C19H21N5O3S/c1-2-21-18(25)24-19-22-15-8-14(13-4-3-6-20-9-13)16(23-17(15)28-19)27-11-12-5-7-26-10-12/h3-4,6,8-9,12H,2,5,7,10-11H2,1H3,(H2,21,22,24,25)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123108
PNG
(((S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylam...)
Show SMILES Cn1nc(Nc2nc(N[C@H](CO)C3CCCCC3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C21H32N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h10-11,13,15,30H,5-9,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m1/s1
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n/an/a 5n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123127
PNG
((R)-((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCOC(CN)C3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18?,20-/m0/s1
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n/an/a 5n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123121
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C22H27N9O3/c1-22(2,3)16-10-17(29-31(16)4)25-18-14-11-23-28-19(14)27-20(26-18)24-15(12-34-21(32)30-33)13-8-6-5-7-9-13/h5-11,15,33H,12H2,1-4H3,(H,30,32)(H3,23,24,25,26,27,28,29)/t15-/m0/s1
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n/an/a 6n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123113
PNG
((S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cc1cc(on1)[C@H](CO)Nc1nc(Nc2cc(n(C)n2)C(C)(C)C)c2c[nH]nc2n1
Show InChI InChI=1S/C19H25N9O2/c1-10-6-13(30-27-10)12(9-29)21-18-23-16(11-8-20-25-17(11)24-18)22-15-7-14(19(2,3)4)28(5)26-15/h6-8,12,29H,9H2,1-5H3,(H3,20,21,22,23,24,25,26)/t12-/m0/s1
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n/an/a 7n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123126
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN3CCC(=O)N3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C27H35N11O3/c1-27(2,3)20-14-21(35-37(20)4)31-23-18-15-29-34-24(18)33-25(32-23)30-19(17-8-6-5-7-9-17)16-41-26(40)28-11-13-38-12-10-22(39)36-38/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,28,40)(H,36,39)(H3,29,30,31,32,33,34,35)/t19-/m0/s1
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n/an/a 7n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010362
PNG
(CHEMBL3263604)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(F)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C19H20FN5O3S/c1-2-22-18(26)25-19-23-15-6-14(12-5-13(20)8-21-7-12)16(24-17(15)29-19)28-10-11-3-4-27-9-11/h5-8,11H,2-4,9-10H2,1H3,(H2,22,23,25,26)
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010365
PNG
(CHEMBL3263607)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cnc(C)nc3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C19H22N6O3S/c1-3-20-18(26)25-19-23-15-6-14(13-7-21-11(2)22-8-13)16(24-17(15)29-19)28-10-12-4-5-27-9-12/h6-8,12H,3-5,9-10H2,1-2H3,(H2,20,23,25,26)
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010375
PNG
(CHEMBL3263617)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cc(C(C)C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C23H29N5O4S/c1-5-24-22(30)27-23-25-17-10-16(15-8-18(13(2)3)28(4)19(29)9-15)20(26-21(17)33-23)32-12-14-6-7-31-11-14/h8-10,13-14H,5-7,11-12H2,1-4H3,(H2,24,25,27,30)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123120
PNG
((R)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3ccncc3Cl)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C20H24ClN9O/c1-20(2,3)15-7-16(29-30(15)4)25-17-12-8-23-28-18(12)27-19(26-17)24-14(10-31)11-5-6-22-9-13(11)21/h5-9,14,31H,10H2,1-4H3,(H3,23,24,25,26,27,28,29)/t14-/m0/s1
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n/an/a 8n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123115
PNG
((R)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3ccccn3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C20H25N9O/c1-20(2,3)15-9-16(28-29(15)4)24-17-12-10-22-27-18(12)26-19(25-17)23-14(11-30)13-7-5-6-8-21-13/h5-10,14,30H,11H2,1-4H3,(H3,22,23,24,25,26,27,28)/t14-/m0/s1
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n/an/a 8n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123112
PNG
((S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@H](CO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m1/s1
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n/an/a 8n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123105
PNG
((S)-2-(4-(5-tert-butyl-1H-pyrazol-3-ylamino)-1H-py...)
Show SMILES CC(C)c1cc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc3n[nH]cc23)[nH]n1
Show InChI InChI=1S/C19H28N8O/c1-11(2)14-8-16(26-25-14)22-17-13-9-20-27-18(13)24-19(23-17)21-15(10-28)12-6-4-3-5-7-12/h8-9,11-12,15,28H,3-7,10H2,1-2H3,(H4,20,21,22,23,24,25,26,27)/t15-/m0/s1
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n/an/a 8n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010364
PNG
(CHEMBL3263606)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(OC)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C20H23N5O4S/c1-3-22-19(26)25-20-23-16-7-15(13-6-14(27-2)9-21-8-13)17(24-18(16)30-20)29-11-12-4-5-28-10-12/h6-9,12H,3-5,10-11H2,1-2H3,(H2,22,23,25,26)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010348
PNG
(CHEMBL3263592)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OC3CCOCC3)nc2s1
Show InChI InChI=1S/C19H21N5O3S/c1-2-21-18(25)24-19-22-15-10-14(12-4-3-7-20-11-12)16(23-17(15)28-19)27-13-5-8-26-9-6-13/h3-4,7,10-11,13H,2,5-6,8-9H2,1H3,(H2,21,22,24,25)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010360
PNG
(CHEMBL3263603)
Show SMILES CCNC(=O)Nc1nc2cc(-c3ccc(F)nc3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C19H20FN5O3S/c1-2-21-18(26)25-19-23-14-7-13(12-3-4-15(20)22-8-12)16(24-17(14)29-19)28-10-11-5-6-27-9-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H2,21,23,25,26)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123116
PNG
((R)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3cccnc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C20H25N9O/c1-20(2,3)15-8-16(28-29(15)4)24-17-13-10-22-27-18(13)26-19(25-17)23-14(11-30)12-6-5-7-21-9-12/h5-10,14,30H,11H2,1-4H3,(H3,22,23,24,25,26,27,28)/t14-/m0/s1
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n/an/a 9n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010372
PNG
(CHEMBL3263614)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cnn(C)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C18H22N6O3S/c1-3-19-17(25)23-18-21-14-6-13(12-7-20-24(2)8-12)15(22-16(14)28-18)27-10-11-4-5-26-9-11/h6-8,11H,3-5,9-10H2,1-2H3,(H2,19,21,23,25)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010352
PNG
(CHEMBL3263596)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cncnc3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C18H20N6O3S/c1-2-21-17(25)24-18-22-14-5-13(12-6-19-10-20-7-12)15(23-16(14)28-18)27-9-11-3-4-26-8-11/h5-7,10-11H,2-4,8-9H2,1H3,(H2,21,22,24,25)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium smegmatis)
BDBM50010370
PNG
(CHEMBL3263612)
Show SMILES CCNC(=O)Nc1nc2cc(-c3cncc(OCCN(C)C)c3)c(OCC3CCOC3)nc2s1
Show InChI InChI=1S/C23H30N6O4S/c1-4-25-22(30)28-23-26-19-10-18(16-9-17(12-24-11-16)32-8-6-29(2)3)20(27-21(19)34-23)33-14-15-5-7-31-13-15/h9-12,15H,4-8,13-14H2,1-3H3,(H2,25,26,28,30)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity assessed as inorganic phosphate release using ATP as substrate by colorimetric ana...


Cell Chem Biol 56: 8834-48 (2013)


Article DOI: 10.1021/jm401268f
BindingDB Entry DOI: 10.7270/Q2RV0Q7W
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123104
PNG
((S)-2-cyclohexyl-2-(4-(5-isopropyl-1H-pyrazol-3-yl...)
Show SMILES CC(C)c1cc(Nc2nc(N[C@H](CO)C3CCCCC3)nc3n[nH]cc23)[nH]n1
Show InChI InChI=1S/C19H28N8O/c1-11(2)14-8-16(26-25-14)22-17-13-9-20-27-18(13)24-19(23-17)21-15(10-28)12-6-4-3-5-7-12/h8-9,11-12,15,28H,3-7,10H2,1-2H3,(H4,20,21,22,23,24,25,26,27)/t15-/m1/s1
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n/an/a 10n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
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