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Compile Data Set for Download or QSAR

Found 12 hits of ic50 for UniProtKB: P9WG47   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA gyrase subunit A


(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 1.00E+3n/an/an/an/an/an/a



John Innes Centre



Assay Description
Mycobacterium tuberculosis gyrase supercoiling, relaxation, and decatenation assays were carried out as described previously.


J Biol Chem 288: 5149-56 (2013)


Article DOI: 10.1074/jbc.M112.419069
BindingDB Entry DOI: 10.7270/Q2V69H6R
More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50330327
PNG
((R)-7-(3-(2-aminopropan-2-yl)pyrrolidin-1-yl)-9-cy...)
Show SMILES COc1c(N2CC[C@H](C2)C(C)(C)N)c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O |r|
Show InChI InChI=1S/C21H25FN4O3S/c1-21(2,23)10-6-7-25(9-10)16-13(22)8-12-15(18(16)29-3)26(11-4-5-11)20-14(17(12)27)19(28)24-30-20/h8,10-11H,4-7,9,23H2,1-3H3,(H,24,28)/t10-/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A


Antimicrob Agents Chemother 54: 3478-80 (2010)


Article DOI: 10.1128/AAC.00287-10
BindingDB Entry DOI: 10.7270/Q2959HS2
More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50131428
PNG
(1-Cyclopropyl-6-fluoro-8-methoxy-7-(1S,7aS)-octahy...)
Show SMILES COc1c(N2CC3CCCNC3C2)c(F)cc2C(=O)C(CN(C3CC3)c12)C(O)=O
Show InChI InChI=1S/C21H26FN3O4/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/h7,11-12,14,16,23H,2-6,8-10H2,1H3,(H,27,28)
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n/an/a 9.20E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A


Antimicrob Agents Chemother 54: 3478-80 (2010)


Article DOI: 10.1128/AAC.00287-10
BindingDB Entry DOI: 10.7270/Q2959HS2
More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50117914
PNG
(1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-...)
Show SMILES COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
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n/an/a 9.40E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A


Antimicrob Agents Chemother 54: 3478-80 (2010)


Article DOI: 10.1128/AAC.00287-10
BindingDB Entry DOI: 10.7270/Q2959HS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
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 1.00E+4n/an/an/an/an/an/a



John Innes Centre



Assay Description
Mycobacterium tuberculosis gyrase supercoiling, relaxation, and decatenation assays were carried out as described previously.


J Biol Chem 288: 5149-56 (2013)


Article DOI: 10.1074/jbc.M112.419069
BindingDB Entry DOI: 10.7270/Q2V69H6R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM93038
PNG
(Diospyrin)
Show SMILES Cc1cc(O)c2C(=O)C=C(C(=O)c2c1)c1c(C)cc2C(=O)C=CC(=O)c2c1O |c:8,23|
Show InChI InChI=1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3
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n/an/a 1.50E+4n/an/an/an/an/an/a



John Innes Centre



Assay Description
Mycobacterium tuberculosis gyrase supercoiling, relaxation, and decatenation assays were carried out as described previously.


J Biol Chem 288: 5149-56 (2013)


Article DOI: 10.1074/jbc.M112.419069
BindingDB Entry DOI: 10.7270/Q2V69H6R
More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50107009
PNG
(5-Hydroxy-7-methyl-[1,4]naphthoquinone | 5-hydroxy...)
Show SMILES Cc1cc(O)c2C(=O)C=CC(=O)c2c1 |c:8|
Show InChI InChI=1S/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3
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n/an/a 3.00E+4n/an/an/an/an/an/a



John Innes Centre



Assay Description
Mycobacterium tuberculosis gyrase supercoiling, relaxation, and decatenation assays were carried out as described previously.


J Biol Chem 288: 5149-56 (2013)


Article DOI: 10.1074/jbc.M112.419069
BindingDB Entry DOI: 10.7270/Q2V69H6R
More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM93039
PNG
(Neodiospyrin)
Show SMILES Cc1cc(O)c2C(=O)C(=CC(=O)c2c1)c1c(C)cc(O)c2C(=O)C=CC(=O)c12 |c:8,25|
Show InChI InChI=1S/C22H14O6/c1-9-5-11-15(25)8-12(22(28)19(11)16(26)6-9)18-10(2)7-17(27)20-13(23)3-4-14(24)21(18)20/h3-8,26-27H,1-2H3
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n/an/a 5.00E+4n/an/an/an/an/an/a



John Innes Centre



Assay Description
Mycobacterium tuberculosis gyrase supercoiling, relaxation, and decatenation assays were carried out as described previously.


J Biol Chem 288: 5149-56 (2013)


Article DOI: 10.1074/jbc.M112.419069
BindingDB Entry DOI: 10.7270/Q2V69H6R
More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50131445
PNG
((3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)...)
Show SMILES COC(=O)c1cn2[C@@H](C)COc3c(N4CCN(C)CC4)c(F)cc(c23)c1=O
Show InChI InChI=1S/C19H22FN3O4/c1-11-10-27-18-15-12(17(24)13(9-23(11)15)19(25)26-3)8-14(20)16(18)22-6-4-21(2)5-7-22/h8-9,11H,4-7,10H2,1-3H3/t11-/m0/s1
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n/an/a 5.20E+4n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A


Antimicrob Agents Chemother 54: 3478-80 (2010)


Article DOI: 10.1128/AAC.00287-10
BindingDB Entry DOI: 10.7270/Q2959HS2
More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM93040
PNG
(Isodiospyrin | MAR-UNI-c84db004-17)
Show SMILES Cc1cc(O)c2C(=O)C=CC(=O)c2c1-c1c(C)cc2C(=O)C=CC(=O)c2c1O |c:8,23,(4.47,.97,;5.81,1.74,;5.81,3.28,;7.14,4.05,;7.14,5.59,;8.47,3.28,;9.85,4.1,;9.83,5.64,;11.25,3.31,;11.25,1.71,;9.85,.92,;9.85,-.58,;8.47,1.74,;7.14,.97,;7.14,-.57,;8.47,-1.34,;9.81,-2.11,;8.47,-2.88,;7.14,-3.65,;7.16,-5.25,;8.51,-6.01,;5.78,-6.07,;4.39,-5.26,;4.4,-3.66,;3.08,-2.88,;5.81,-2.88,;5.81,-1.34,;4.47,-.57,)|
Show InChI InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3
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n/an/a 1.00E+5n/an/an/an/an/an/a



John Innes Centre



Assay Description
Mycobacterium tuberculosis gyrase supercoiling, relaxation, and decatenation assays were carried out as described previously.


J Biol Chem 288: 5149-56 (2013)


Article DOI: 10.1074/jbc.M112.419069
BindingDB Entry DOI: 10.7270/Q2V69H6R
More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM24778
PNG
(2-methyl-1,4-dihydronaphthalene-1,4-dione | 2-meth...)
Show SMILES CC1=CC(=O)c2ccccc2C1=O |t:1|
Show InChI InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
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n/an/a>2.00E+5n/an/an/an/an/an/a



John Innes Centre



Assay Description
Mycobacterium tuberculosis gyrase supercoiling, relaxation, and decatenation assays were carried out as described previously.


J Biol Chem 288: 5149-56 (2013)


Article DOI: 10.1074/jbc.M112.419069
BindingDB Entry DOI: 10.7270/Q2V69H6R
More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM93041
PNG
(Shinanolone)
Show SMILES C[C@@H]1CC(=O)c2c(O)cccc2[C@@H]1O
Show InChI InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



John Innes Centre



Assay Description
Mycobacterium tuberculosis gyrase supercoiling, relaxation, and decatenation assays were carried out as described previously.


J Biol Chem 288: 5149-56 (2013)


Article DOI: 10.1074/jbc.M112.419069
BindingDB Entry DOI: 10.7270/Q2V69H6R
More data for this
Ligand-Target Pair