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PubMed code 26678175

Compile data set for download or QSAR
Found 26 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500052
PNG
(CHEMBL3740531)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=O)Nc3ccc(cc3)[N+]([O-])=O)c2c1
Show InChI InChI=1S/C22H24N6O5/c1-33-18-14-20-19(23-15-18)6-7-21(29)27(20)13-10-25-8-11-26(12-9-25)22(30)24-16-2-4-17(5-3-16)28(31)32/h2-7,14-15H,8-13H2,1H3,(H,24,30)
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n/an/a 290n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500046
PNG
(CHEMBL3742062)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=O)Nc3ccc(Cl)cc3)c2c1
Show InChI InChI=1S/C22H24ClN5O3/c1-31-18-14-20-19(24-15-18)6-7-21(29)28(20)13-10-26-8-11-27(12-9-26)22(30)25-17-4-2-16(23)3-5-17/h2-7,14-15H,8-13H2,1H3,(H,25,30)
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n/an/a 320n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500050
PNG
(CHEMBL3741396)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=S)Nc3ccc(Br)cc3)c2c1
Show InChI InChI=1S/C22H24BrN5O2S/c1-30-18-14-20-19(24-15-18)6-7-21(29)28(20)13-10-26-8-11-27(12-9-26)22(31)25-17-4-2-16(23)3-5-17/h2-7,14-15H,8-13H2,1H3,(H,25,31)
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n/an/a 490n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500045
PNG
(CHEMBL3741294)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=O)Nc3ccc(Br)cc3)c2c1
Show InChI InChI=1S/C22H24BrN5O3/c1-31-18-14-20-19(24-15-18)6-7-21(29)28(20)13-10-26-8-11-27(12-9-26)22(30)25-17-4-2-16(23)3-5-17/h2-7,14-15H,8-13H2,1H3,(H,25,30)
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n/an/a 750n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500038
PNG
(CHEMBL3740159)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(Cc4ccc(Cl)cc4)CC3)c2c1
Show InChI InChI=1S/C22H25ClN4O2/c1-29-19-14-21-20(24-15-19)6-7-22(28)27(21)13-12-25-8-10-26(11-9-25)16-17-2-4-18(23)5-3-17/h2-7,14-15H,8-13,16H2,1H3
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n/an/a 810n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500054
PNG
(CHEMBL3742364)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(Cc4ccc(F)cc4)CC3)c2c1
Show InChI InChI=1S/C22H25FN4O2/c1-29-19-14-21-20(24-15-19)6-7-22(28)27(21)13-12-25-8-10-26(11-9-25)16-17-2-4-18(23)5-3-17/h2-7,14-15H,8-13,16H2,1H3
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n/an/a 910n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500041
PNG
(CHEMBL3740954)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=O)NCc3ccc(Cl)cc3)c2c1
Show InChI InChI=1S/C23H26ClN5O3/c1-32-19-14-21-20(25-16-19)6-7-22(30)29(21)13-10-27-8-11-28(12-9-27)23(31)26-15-17-2-4-18(24)5-3-17/h2-7,14,16H,8-13,15H2,1H3,(H,26,31)
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n/an/a 920n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500049
PNG
(CHEMBL3741497)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(Cc4ccccc4)CC3)c2c1
Show InChI InChI=1S/C22H26N4O2/c1-28-19-15-21-20(23-16-19)7-8-22(27)26(21)14-13-24-9-11-25(12-10-24)17-18-5-3-2-4-6-18/h2-8,15-16H,9-14,17H2,1H3
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n/an/a 940n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500039
PNG
(CHEMBL3740857)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=S)NCc3ccc(Cl)cc3)c2c1
Show InChI InChI=1S/C23H26ClN5O2S/c1-31-19-14-21-20(25-16-19)6-7-22(30)29(21)13-10-27-8-11-28(12-9-27)23(32)26-15-17-2-4-18(24)5-3-17/h2-7,14,16H,8-13,15H2,1H3,(H,26,32)
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n/an/a 950n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500048
PNG
(CHEMBL3739454)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(Cc4ccc(cc4)[N+]([O-])=O)CC3)c2c1
Show InChI InChI=1S/C22H25N5O4/c1-31-19-14-21-20(23-15-19)6-7-22(28)26(21)13-12-24-8-10-25(11-9-24)16-17-2-4-18(5-3-17)27(29)30/h2-7,14-15H,8-13,16H2,1H3
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n/an/a 980n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500037
PNG
(CHEMBL3741477)
Show SMILES COc1ccc(CN2CCN(CCn3c4cc(OC)cnc4ccc3=O)CC2)cc1
Show InChI InChI=1S/C23H28N4O3/c1-29-19-5-3-18(4-6-19)17-26-11-9-25(10-12-26)13-14-27-22-15-20(30-2)16-24-21(22)7-8-23(27)28/h3-8,15-16H,9-14,17H2,1-2H3
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n/an/a 1.34E+3n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500055
PNG
(CHEMBL3740743)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=O)Nc3ccc(C)cc3)c2c1
Show InChI InChI=1S/C23H27N5O3/c1-17-3-5-18(6-4-17)25-23(30)27-12-9-26(10-13-27)11-14-28-21-15-19(31-2)16-24-20(21)7-8-22(28)29/h3-8,15-16H,9-14H2,1-2H3,(H,25,30)
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n/an/a 2.68E+3n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500053
PNG
(CHEMBL3741142)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(Cc4ccc(Br)cc4)CC3)c2c1
Show InChI InChI=1S/C22H25BrN4O2/c1-29-19-14-21-20(24-15-19)6-7-22(28)27(21)13-12-25-8-10-26(11-9-25)16-17-2-4-18(23)5-3-17/h2-7,14-15H,8-13,16H2,1H3
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n/an/a 6.44E+3n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50366824
PNG
(Avelox | MOXIFLOXACIN | Moxifl-oxacin)
Show SMILES COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1 |r|
Show InChI InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1
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n/an/a 1.12E+4n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500035
PNG
(CHEMBL3739514)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=S)Nc3ccc(C)cc3)c2c1
Show InChI InChI=1S/C23H27N5O2S/c1-17-3-5-18(6-4-17)25-23(31)27-12-9-26(10-13-27)11-14-28-21-15-19(30-2)16-24-20(21)7-8-22(28)29/h3-8,15-16H,9-14H2,1-2H3,(H,25,31)
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n/an/a 1.15E+4n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500034
PNG
(CHEMBL3739706)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=O)Nc3ccc(F)cc3)c2c1
Show InChI InChI=1S/C22H24FN5O3/c1-31-18-14-20-19(24-15-18)6-7-21(29)28(20)13-10-26-8-11-27(12-9-26)22(30)25-17-4-2-16(23)3-5-17/h2-7,14-15H,8-13H2,1H3,(H,25,30)
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n/an/a 1.16E+4n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500043
PNG
(CHEMBL3741186)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=S)Nc3ccc(Cl)cc3)c2c1
Show InChI InChI=1S/C22H24ClN5O2S/c1-30-18-14-20-19(24-15-18)6-7-21(29)28(20)13-10-26-8-11-27(12-9-26)22(31)25-17-4-2-16(23)3-5-17/h2-7,14-15H,8-13H2,1H3,(H,25,31)
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n/an/a 1.28E+4n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500032
PNG
(CHEMBL3741038)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=O)Nc3ccccc3)c2c1
Show InChI InChI=1S/C22H25N5O3/c1-30-18-15-20-19(23-16-18)7-8-21(28)27(20)14-11-25-9-12-26(13-10-25)22(29)24-17-5-3-2-4-6-17/h2-8,15-16H,9-14H2,1H3,(H,24,29)
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n/an/a 1.35E+4n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500036
PNG
(CHEMBL3739698)
Show SMILES COc1ccc(CNC(=O)N2CCN(CCn3c4cc(OC)cnc4ccc3=O)CC2)cc1
Show InChI InChI=1S/C24H29N5O4/c1-32-19-5-3-18(4-6-19)16-26-24(31)28-12-9-27(10-13-28)11-14-29-22-15-20(33-2)17-25-21(22)7-8-23(29)30/h3-8,15,17H,9-14,16H2,1-2H3,(H,26,31)
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n/an/a 1.46E+4n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500051
PNG
(CHEMBL3741244)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=S)Nc3ccc(F)cc3)c2c1
Show InChI InChI=1S/C22H24FN5O2S/c1-30-18-14-20-19(24-15-18)6-7-21(29)28(20)13-10-26-8-11-27(12-9-26)22(31)25-17-4-2-16(23)3-5-17/h2-7,14-15H,8-13H2,1H3,(H,25,31)
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n/an/a 1.47E+4n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500044
PNG
(CHEMBL3740389)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=S)Nc3ccccc3)c2c1
Show InChI InChI=1S/C22H25N5O2S/c1-29-18-15-20-19(23-16-18)7-8-21(28)27(20)14-11-25-9-12-26(13-10-25)22(30)24-17-5-3-2-4-6-17/h2-8,15-16H,9-14H2,1H3,(H,24,30)
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n/an/a 1.54E+4n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500040
PNG
(CHEMBL3739437)
Show SMILES COc1ccc(CNC(=S)N2CCN(CCn3c4cc(OC)cnc4ccc3=O)CC2)cc1
Show InChI InChI=1S/C24H29N5O3S/c1-31-19-5-3-18(4-6-19)16-26-24(33)28-12-9-27(10-13-28)11-14-29-22-15-20(32-2)17-25-21(22)7-8-23(29)30/h3-8,15,17H,9-14,16H2,1-2H3,(H,26,33)
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n/an/a 1.55E+4n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500042
PNG
(CHEMBL3740218)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=S)Nc3ccc(cc3)C(C)=O)c2c1
Show InChI InChI=1S/C24H27N5O3S/c1-17(30)18-3-5-19(6-4-18)26-24(33)28-12-9-27(10-13-28)11-14-29-22-15-20(32-2)16-25-21(22)7-8-23(29)31/h3-8,15-16H,9-14H2,1-2H3,(H,26,33)
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n/an/a 1.64E+4n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500033
PNG
(CHEMBL3741129)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=S)Nc3ccc(cc3)[N+]([O-])=O)c2c1
Show InChI InChI=1S/C22H24N6O4S/c1-32-18-14-20-19(23-15-18)6-7-21(29)27(20)13-10-25-8-11-26(12-9-25)22(33)24-16-2-4-17(5-3-16)28(30)31/h2-7,14-15H,8-13H2,1H3,(H,24,33)
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n/an/a 1.85E+4n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50500047
PNG
(CHEMBL3739873)
Show SMILES COc1cnc2ccc(=O)n(CCN3CCN(CC3)C(=O)Nc3ccc(cc3)C(C)=O)c2c1
Show InChI InChI=1S/C24H27N5O4/c1-17(30)18-3-5-19(6-4-18)26-24(32)28-12-9-27(10-13-28)11-14-29-22-15-20(33-2)16-25-21(22)7-8-23(29)31/h3-8,15-16H,9-14H2,1-2H3,(H,26,32)
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n/an/a 1.94E+4n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50226181
PNG
((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...)
Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r|
Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
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n/an/a 4.60E+4n/an/an/an/an/an/a



Birla Institute of Technology & Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of supercoiling activity using relaxed pBR322 plasmid as substrate after 3...

Bioorg Med Chem 24: 42-52 (2016)


Article DOI: 10.1016/j.bmc.2015.11.039
BindingDB Entry DOI: 10.7270/Q25T3PG4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%