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PubMed code 23306195

Compile data set for download or QSAR
Found 39 hits of Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93049
PNG
(TLM analog, 6)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(C(=O)C(F)(F)F)C1=O
Show InChI InChI=1S/C12H11F3O3S/c1-4-6(2)5-11(3)8(16)7(10(18)19-11)9(17)12(13,14)15/h4-5,7H,1H2,2-3H3/b6-5+/t7?,11-/m1/s1
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PubMed
460n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93048
PNG
(TLM analog, 5)
Show SMILES CC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,9H,1H2,2-4H3/b7-6+/t9?,12-/m1/s1
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PubMed
900n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM50241313
PNG
((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Show SMILES CC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,8H,1H2,2-4H3/b7-6+/t8?,11-/m1/s1
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PubMed
1.90E+3n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93046
PNG
(TLM analog, 3)
Show SMILES CCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,9H,1,6H2,2-4H3/b8-7+/t9?,12-/m1/s1
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PubMed
7.10E+3n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93054
PNG
(TLM analog, 11)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCc2ccc(cc2)-c2ccccc2)C1=O
Show InChI InChI=1S/C27H28O3S/c1-4-19(2)18-27(3)25(29)24(26(30)31-27)23(28)13-9-8-10-20-14-16-22(17-15-20)21-11-6-5-7-12-21/h4-7,11-12,14-18,24H,1,8-10,13H2,2-3H3/b19-18+/t24?,27-/m1/s1
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PubMed
8.00E+3n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93048
PNG
(TLM analog, 5)
Show SMILES CC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,9H,1H2,2-4H3/b7-6+/t9?,12-/m1/s1
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PubMed
8.20E+3n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93049
PNG
(TLM analog, 6)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(C(=O)C(F)(F)F)C1=O
Show InChI InChI=1S/C12H11F3O3S/c1-4-6(2)5-11(3)8(16)7(10(18)19-11)9(17)12(13,14)15/h4-5,7H,1H2,2-3H3/b6-5+/t7?,11-/m1/s1
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PubMed
1.21E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93059
PNG
(TLM analog, 16)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(cc2)-c2ccccc2)C1=O
Show InChI InChI=1S/C26H28O2S/c1-4-19(2)18-26(3)24(27)23(25(28)29-26)13-9-8-10-20-14-16-22(17-15-20)21-11-6-5-7-12-21/h4-7,11-12,14-18,23H,1,8-10,13H2,2-3H3/b19-18+/t23?,26-/m1/s1
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1.38E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93047
PNG
(TLM analog, 4)
Show SMILES CCCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C13H18O2S/c1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2/h6,8,10H,2,5,7H2,1,3-4H3/b9-8+/t10?,13-/m1/s1
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PubMed
1.60E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93051
PNG
(TLM analog, 8)
Show SMILES COC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H14O4S/c1-5-7(2)6-12(3)9(13)8(10(14)16-4)11(15)17-12/h5-6,8H,1H2,2-4H3/b7-6+/t8?,12-/m1/s1
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PubMed
2.19E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93060
PNG
(TLM analog, 17)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCn2cc(CNC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nn2)C1=O
Show InChI InChI=1S/C30H32FN5O5S2/c1-4-20(2)17-30(3)27(37)26(29(39)42-30)7-5-6-16-36-19-24(33-35-36)18-32-28(38)21-8-12-23(13-9-21)34-43(40,41)25-14-10-22(31)11-15-25/h4,8-15,17,19,26,34H,1,5-7,16,18H2,2-3H3,(H,32,38)/b20-17+/t26?,30-/m1/s1
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3.20E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93045
PNG
(TLM analog, 2)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)CC1=O
Show InChI InChI=1S/C10H12O2S/c1-4-7(2)6-10(3)8(11)5-9(12)13-10/h4,6H,1,5H2,2-3H3/b7-6+/t10-/m1/s1
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PubMed
4.69E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93050
PNG
(TLM analog, 7)
Show SMILES CCCC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C14H18O3S/c1-5-7-10(15)11-12(16)14(4,18-13(11)17)8-9(3)6-2/h6,8,11H,2,5,7H2,1,3-4H3/b9-8+/t11?,14-/m1/s1
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PubMed
6.52E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93057
PNG
(TLM analog, 14)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(F)cc2)C1=O
Show InChI InChI=1S/C20H23FO2S/c1-4-14(2)13-20(3)18(22)17(19(23)24-20)8-6-5-7-15-9-11-16(21)12-10-15/h4,9-13,17H,1,5-8H2,2-3H3/b14-13+/t17?,20-/m1/s1
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PubMed
6.90E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93058
PNG
(TLM analog, 15)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C20H23ClO2S/c1-4-14(2)13-20(3)18(22)17(19(23)24-20)8-6-5-7-15-9-11-16(21)12-10-15/h4,9-13,17H,1,5-8H2,2-3H3/b14-13+/t17?,20-/m1/s1
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PubMed
7.74E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93056
PNG
(TLM analog, 13)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(C)cc2)C1=O
Show InChI InChI=1S/C19H22O2S/c1-5-13(2)12-19(4)17(20)16(18(21)22-19)11-10-15-8-6-14(3)7-9-15/h5-9,12,16H,1,10-11H2,2-4H3/b13-12+/t16?,19-/m1/s1
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PubMed
9.28E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93053
PNG
(TLM analog, 10)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(C(=O)c2ccccc2C(O)=O)C1=O
Show InChI InChI=1S/C18H16O5S/c1-4-10(2)9-18(3)15(20)13(17(23)24-18)14(19)11-7-5-6-8-12(11)16(21)22/h4-9,13H,1H2,2-3H3,(H,21,22)/b10-9+/t13?,18-/m1/s1
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1.02E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93052
PNG
(TLM analog, 9)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C26H42O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)23-24(28)26(4,30-25(23)29)20-21(3)6-2/h6,20,23H,2,5,7-19H2,1,3-4H3/b21-20+/t23?,26-/m1/s1
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PubMed
1.05E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM50241313
PNG
((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Show SMILES CC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,8H,1H2,2-4H3/b7-6+/t8?,11-/m1/s1
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PubMed
1.75E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93047
PNG
(TLM analog, 4)
Show SMILES CCCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C13H18O2S/c1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2/h6,8,10H,2,5,7H2,1,3-4H3/b9-8+/t10?,13-/m1/s1
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PubMed
3.05E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93046
PNG
(TLM analog, 3)
Show SMILES CCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,9H,1,6H2,2-4H3/b8-7+/t9?,12-/m1/s1
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PubMed
3.57E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93055
PNG
(TLM analog, 12)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C18H19ClO2S/c1-4-12(2)11-18(3)16(20)15(17(21)22-18)10-7-13-5-8-14(19)9-6-13/h4-6,8-9,11,15H,1,7,10H2,2-3H3/b12-11+/t15?,18-/m1/s1
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>4.00E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


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More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93051
PNG
(TLM analog, 8)
Show SMILES COC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H14O4S/c1-5-7(2)6-12(3)9(13)8(10(14)16-4)11(15)17-12/h5-6,8H,1H2,2-4H3/b7-6+/t8?,12-/m1/s1
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n/an/an/a 3.14E+4n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93045
PNG
(TLM analog, 2)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)CC1=O
Show InChI InChI=1S/C10H12O2S/c1-4-7(2)6-10(3)8(11)5-9(12)13-10/h4,6H,1,5H2,2-3H3/b7-6+/t10-/m1/s1
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n/an/an/a 1.47E+5n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93046
PNG
(TLM analog, 3)
Show SMILES CCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,9H,1,6H2,2-4H3/b8-7+/t9?,12-/m1/s1
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n/an/an/a 3.30E+5n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93057
PNG
(TLM analog, 14)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(F)cc2)C1=O
Show InChI InChI=1S/C20H23FO2S/c1-4-14(2)13-20(3)18(22)17(19(23)24-20)8-6-5-7-15-9-11-16(21)12-10-15/h4,9-13,17H,1,5-8H2,2-3H3/b14-13+/t17?,20-/m1/s1
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n/an/an/a 7.06E+4n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93056
PNG
(TLM analog, 13)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(C)cc2)C1=O
Show InChI InChI=1S/C19H22O2S/c1-5-13(2)12-19(4)17(20)16(18(21)22-19)11-10-15-8-6-14(3)7-9-15/h5-9,12,16H,1,10-11H2,2-4H3/b13-12+/t16?,19-/m1/s1
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n/an/an/a 1.50E+5n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93052
PNG
(TLM analog, 9)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C26H42O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)23-24(28)26(4,30-25(23)29)20-21(3)6-2/h6,20,23H,2,5,7-19H2,1,3-4H3/b21-20+/t23?,26-/m1/s1
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n/an/an/a 6.50E+4n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93053
PNG
(TLM analog, 10)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(C(=O)c2ccccc2C(O)=O)C1=O
Show InChI InChI=1S/C18H16O5S/c1-4-10(2)9-18(3)15(20)13(17(23)24-18)14(19)11-7-5-6-8-12(11)16(21)22/h4-9,13H,1H2,2-3H3,(H,21,22)/b10-9+/t13?,18-/m1/s1
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n/an/an/a 3.43E+4n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93058
PNG
(TLM analog, 15)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C20H23ClO2S/c1-4-14(2)13-20(3)18(22)17(19(23)24-20)8-6-5-7-15-9-11-16(21)12-10-15/h4,9-13,17H,1,5-8H2,2-3H3/b14-13+/t17?,20-/m1/s1
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n/an/an/a 6.82E+4n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93055
PNG
(TLM analog, 12)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C18H19ClO2S/c1-4-12(2)11-18(3)16(20)15(17(21)22-18)10-7-13-5-8-14(19)9-6-13/h4-6,8-9,11,15H,1,7,10H2,2-3H3/b12-11+/t15?,18-/m1/s1
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n/an/an/a 1.28E+5n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM50241313
PNG
((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Show SMILES CC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,8H,1H2,2-4H3/b7-6+/t8?,11-/m1/s1
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n/an/an/a 2.26E+5n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93050
PNG
(TLM analog, 7)
Show SMILES CCCC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C14H18O3S/c1-5-7-10(15)11-12(16)14(4,18-13(11)17)8-9(3)6-2/h6,8,11H,2,5,7H2,1,3-4H3/b9-8+/t11?,14-/m1/s1
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n/an/an/a 6.58E+4n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93049
PNG
(TLM analog, 6)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(C(=O)C(F)(F)F)C1=O
Show InChI InChI=1S/C12H11F3O3S/c1-4-6(2)5-11(3)8(16)7(10(18)19-11)9(17)12(13,14)15/h4-5,7H,1H2,2-3H3/b6-5+/t7?,11-/m1/s1
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n/an/an/a 2.18E+4n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93047
PNG
(TLM analog, 4)
Show SMILES CCCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C13H18O2S/c1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2/h6,8,10H,2,5,7H2,1,3-4H3/b9-8+/t10?,13-/m1/s1
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n/an/an/a 2.33E+5n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93060
PNG
(TLM analog, 17)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCn2cc(CNC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nn2)C1=O
Show InChI InChI=1S/C30H32FN5O5S2/c1-4-20(2)17-30(3)27(37)26(29(39)42-30)7-5-6-16-36-19-24(33-35-36)18-32-28(38)21-8-12-23(13-9-21)34-43(40,41)25-14-10-22(31)11-15-25/h4,8-15,17,19,26,34H,1,5-7,16,18H2,2-3H3,(H,32,38)/b20-17+/t26?,30-/m1/s1
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n/an/an/a 2.50E+4n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93059
PNG
(TLM analog, 16)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(cc2)-c2ccccc2)C1=O
Show InChI InChI=1S/C26H28O2S/c1-4-19(2)18-26(3)24(27)23(25(28)29-26)13-9-8-10-20-14-16-22(17-15-20)21-11-6-5-7-12-21/h4-7,11-12,14-18,23H,1,8-10,13H2,2-3H3/b19-18+/t23?,26-/m1/s1
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n/an/an/a 1.08E+4n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93054
PNG
(TLM analog, 11)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCc2ccc(cc2)-c2ccccc2)C1=O
Show InChI InChI=1S/C27H28O3S/c1-4-19(2)18-27(3)25(29)24(26(30)31-27)23(28)13-9-8-10-20-14-16-22(17-15-20)21-11-6-5-7-12-21/h4-7,11-12,14-18,24H,1,8-10,13H2,2-3H3/b19-18+/t24?,27-/m1/s1
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n/an/an/a 2.64E+4n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM93048
PNG
(TLM analog, 5)
Show SMILES CC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,9H,1H2,2-4H3/b7-6+/t9?,12-/m1/s1
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n/an/an/a 2.56E+4n/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%