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Compile Data Set for Download or QSAR

Found 158 hits of ph data with Target = 'Anthrax Lethal Factor (LF)'   
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
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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Article
PubMed
n/an/a 1.20E+3n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27876
PNG
(N-ethyl-3-hydroxy-4-sulfanylidene-4H-pyran-2-carbo...)
Show SMILES CCNC(=S)c1occc(=S)c1O
Show InChI InChI=1S/C8H9NO2S2/c1-2-9-8(13)7-6(10)5(12)3-4-11-7/h3-4,10H,2H2,1H3,(H,9,13)
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n/an/a 1.14E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8467
PNG
((2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)a...)
Show SMILES CC(C)[C@@H](N(Cc1cccnc1)C(C)=O)C(=O)NO
Show InChI InChI=1S/C13H19N3O3/c1-9(2)12(13(18)15-19)16(10(3)17)8-11-5-4-6-14-7-11/h4-7,9,12,19H,8H2,1-3H3,(H,15,18)/t12-/m1/s1
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n/an/a>4.00E+4n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8468
PNG
(N-[(3R)-1-hydroxy-2-oxopyrrolidin-3-yl]-4-methoxyb...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N[C@@H]1CCN(O)C1=O
Show InChI InChI=1S/C11H14N2O5S/c1-18-8-2-4-9(5-3-8)19(16,17)12-10-6-7-13(15)11(10)14/h2-5,10,12,15H,6-7H2,1H3/t10-/m1/s1
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n/an/a>4.00E+4n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8469
PNG
((2R)-N-hydroxy-3-methyl-2-[(2,2,2-trifluoroethane)...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)CC(F)(F)F)C(=O)NO
Show InChI InChI=1S/C7H13F3N2O4S/c1-4(2)5(6(13)11-14)12-17(15,16)3-7(8,9)10/h4-5,12,14H,3H2,1-2H3,(H,11,13)/t5-/m1/s1
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n/an/a>4.00E+4n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8470
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-4-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccncc1)[C@H](C(C)C)C(=O)NO
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-8-10-19-11-9-14)27(24,25)16-6-4-15(26-3)5-7-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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n/an/a 3.10E+3n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8471
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)[2-(thiophen-3...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCc1ccsc1)[C@H](C(C)C)C(=O)NO
Show InChI InChI=1S/C18H24N2O5S2/c1-13(2)17(18(21)19-22)20(10-8-14-9-11-26-12-14)27(23,24)16-6-4-15(25-3)5-7-16/h4-7,9,11-13,17,22H,8,10H2,1-3H3,(H,19,21)/t17-/m1/s1
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n/an/a 2.10E+3n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8472
PNG
((2R)-N-hydroxy-2-{[2-(1H-imidazol-1-yl)ethyl](4-me...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCn1ccnc1)[C@H](C(C)C)C(=O)NO
Show InChI InChI=1S/C17H24N4O5S/c1-13(2)16(17(22)19-23)21(11-10-20-9-8-18-12-20)27(24,25)15-6-4-14(26-3)5-7-15/h4-9,12-13,16,23H,10-11H2,1-3H3,(H,19,22)/t16-/m1/s1
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n/an/a 1.91E+4n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8473
PNG
((2R)-2-benzenesulfonamido-N-hydroxy-3-methylbutana...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C11H16N2O4S/c1-8(2)10(11(14)12-15)13-18(16,17)9-6-4-3-5-7-9/h3-8,10,13,15H,1-2H3,(H,12,14)/t10-/m1/s1
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n/an/a 1.10E+3n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8474
PNG
((2R)-2-[(2-fluorobenzene)sulfonamido]-N-hydroxy-3-...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NO
Show InChI InChI=1S/C11H15FN2O4S/c1-7(2)10(11(15)13-16)14-19(17,18)9-6-4-3-5-8(9)12/h3-7,10,14,16H,1-2H3,(H,13,15)/t10-/m1/s1
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n/an/a 6.60E+3n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8475
PNG
((2R)-2-[(3-fluorobenzene)sulfonamido]-N-hydroxy-3-...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1cccc(F)c1)C(=O)NO
Show InChI InChI=1S/C11H15FN2O4S/c1-7(2)10(11(15)13-16)14-19(17,18)9-5-3-4-8(12)6-9/h3-7,10,14,16H,1-2H3,(H,13,15)/t10-/m1/s1
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n/an/a 2.80E+3n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8476
PNG
((2R)-2-[(4-fluorobenzene)sulfonamido]-N-hydroxy-3-...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NO
Show InChI InChI=1S/C11H15FN2O4S/c1-7(2)10(11(15)13-16)14-19(17,18)9-5-3-8(12)4-6-9/h3-7,10,14,16H,1-2H3,(H,13,15)/t10-/m1/s1
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n/an/a 290n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8477
PNG
((2R)-N-hydroxy-3-methyl-2-[(4-methylbenzene)sulfon...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NO
Show InChI InChI=1S/C12H18N2O4S/c1-8(2)11(12(15)13-16)14-19(17,18)10-6-4-9(3)5-7-10/h4-8,11,14,16H,1-3H3,(H,13,15)/t11-/m1/s1
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n/an/a 3.00E+3n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8478
PNG
((2R)-N-hydroxy-3-methyl-2-[(3-methylbenzene)sulfon...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1cccc(C)c1)C(=O)NO
Show InChI InChI=1S/C12H18N2O4S/c1-8(2)11(12(15)13-16)14-19(17,18)10-6-4-5-9(3)7-10/h4-8,11,14,16H,1-3H3,(H,13,15)/t11-/m1/s1
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n/an/a 400n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8479
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C12H17FN2O4S/c1-7(2)11(12(16)14-17)15-20(18,19)9-4-5-10(13)8(3)6-9/h4-7,11,15,17H,1-3H3,(H,14,16)/t11-/m1/s1
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n/an/a 130n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8480
PNG
((2R)-N-hydroxy-3-methyl-2-{[4-(trifluoromethyl)ben...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)NO
Show InChI InChI=1S/C12H15F3N2O4S/c1-7(2)10(11(18)16-19)17-22(20,21)9-5-3-8(4-6-9)12(13,14)15/h3-7,10,17,19H,1-2H3,(H,16,18)/t10-/m1/s1
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n/an/a>4.00E+4n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8466
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)sulfonamido]-3...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N[C@H](C(C)C)C(=O)NO
Show InChI InChI=1S/C12H18N2O5S/c1-8(2)11(12(15)13-16)14-20(17,18)10-6-4-9(19-3)5-7-10/h4-8,11,14,16H,1-3H3,(H,13,15)/t11-/m1/s1
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n/an/a 900n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27875
PNG
(N-benzyl-3-hydroxy-4-sulfanylidene-4H-pyran-2-carb...)
Show SMILES Oc1c(occc1=S)C(=S)NCc1ccccc1
Show InChI InChI=1S/C13H11NO2S2/c15-11-10(17)6-7-16-12(11)13(18)14-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H,14,18)
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n/an/a 7.90E+3n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27874
PNG
(3-hydroxy-N-[(3-methoxyphenyl)methyl]-4-sulfanylid...)
Show SMILES COc1cccc(CNC(=S)c2occc(=S)c2O)c1
Show InChI InChI=1S/C14H13NO3S2/c1-17-10-4-2-3-9(7-10)8-15-14(20)13-12(16)11(19)5-6-18-13/h2-7,16H,8H2,1H3,(H,15,20)
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n/an/a 6.60E+3n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27873
PNG
(3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylid...)
Show SMILES COc1ccccc1CNC(=S)c1occc(=S)c1O
Show InChI InChI=1S/C14H13NO3S2/c1-17-10-5-3-2-4-9(10)8-15-14(20)13-12(16)11(19)6-7-18-13/h2-7,16H,8H2,1H3,(H,15,20)
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n/an/a 8.70E+3n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27872
PNG
(N-(diphenylmethyl)-3-hydroxy-4-sulfanylidene-4H-py...)
Show SMILES Oc1c(occc1=S)C(=S)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H15NO2S2/c21-17-15(23)11-12-22-18(17)19(24)20-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,16,21H,(H,20,24)
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n/an/a 5.00E+3n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27871
PNG
(3-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylid...)
Show SMILES COc1ccc(CNC(=S)c2occc(=S)c2O)cc1
Show InChI InChI=1S/C14H13NO3S2/c1-17-10-4-2-9(3-5-10)8-15-14(20)13-12(16)11(19)6-7-18-13/h2-7,16H,8H2,1H3,(H,15,20)
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n/an/a 1.06E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27870
PNG
(N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylide...)
Show SMILES Oc1c(occc1=S)C(=S)NCc1ccc(F)cc1
Show InChI InChI=1S/C13H10FNO2S2/c14-9-3-1-8(2-4-9)7-15-13(19)12-11(16)10(18)5-6-17-12/h1-6,16H,7H2,(H,15,19)
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n/an/a 9.20E+3n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27869
PNG
(3-hydroxy-N-[(4-phenylphenyl)methyl]-4-sulfanylide...)
Show SMILES Oc1c(occc1=S)C(=S)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H15NO2S2/c21-17-16(23)10-11-22-18(17)19(24)20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,21H,12H2,(H,20,24)
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n/an/a 8.30E+3n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27868
PNG
(N-[(4-fluorophenyl)methyl]-1-hydroxy-6-sulfanylide...)
Show SMILES On1c(cccc1=S)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C13H11FN2O2S/c14-10-6-4-9(5-7-10)8-15-13(17)11-2-1-3-12(19)16(11)18/h1-7,18H,8H2,(H,15,17)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27849
PNG
(3-hydroxy-4-oxo-N-[(4-phenylphenyl)methyl]-4H-pyra...)
Show SMILES Oc1c(occc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H15NO4/c21-16-10-11-24-18(17(16)22)19(23)20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,22H,12H2,(H,20,23)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27850
PNG
(N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-4H-pyra...)
Show SMILES Oc1c(occc1=O)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C13H10FNO4/c14-9-3-1-8(2-4-9)7-15-13(18)12-11(17)10(16)5-6-19-12/h1-6,17H,7H2,(H,15,18)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27851
PNG
(3-hydroxy-N-[(4-methoxyphenyl)methyl]-4-oxo-4H-pyr...)
Show SMILES COc1ccc(CNC(=O)c2occc(=O)c2O)cc1
Show InChI InChI=1S/C14H13NO5/c1-19-10-4-2-9(3-5-10)8-15-14(18)13-12(17)11(16)6-7-20-13/h2-7,17H,8H2,1H3,(H,15,18)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27852
PNG
(N-(diphenylmethyl)-3-hydroxy-4-oxo-4H-pyran-2-carb...)
Show SMILES Oc1c(occc1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H15NO4/c21-15-11-12-24-18(17(15)22)19(23)20-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,16,22H,(H,20,23)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27853
PNG
(3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-oxo-4H-pyr...)
Show SMILES COc1ccccc1CNC(=O)c1occc(=O)c1O
Show InChI InChI=1S/C14H13NO5/c1-19-11-5-3-2-4-9(11)8-15-14(18)13-12(17)10(16)6-7-20-13/h2-7,17H,8H2,1H3,(H,15,18)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27854
PNG
(3-hydroxy-N-[(3-methoxyphenyl)methyl]-4-oxo-4H-pyr...)
Show SMILES COc1cccc(CNC(=O)c2occc(=O)c2O)c1
Show InChI InChI=1S/C14H13NO5/c1-19-10-4-2-3-9(7-10)8-15-14(18)13-12(17)11(16)5-6-20-13/h2-7,17H,8H2,1H3,(H,15,18)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27855
PNG
(N-benzyl-3-hydroxy-4-oxo-4H-pyran-2-carboxamide | ...)
Show SMILES Oc1c(occc1=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C13H11NO4/c15-10-6-7-18-12(11(10)16)13(17)14-8-9-4-2-1-3-5-9/h1-7,16H,8H2,(H,14,17)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27856
PNG
(N-ethyl-3-hydroxy-4-oxo-4H-pyran-2-carboxamide | h...)
Show SMILES CCNC(=O)c1occc(=O)c1O
Show InChI InChI=1S/C8H9NO4/c1-2-9-8(12)7-6(11)5(10)3-4-13-7/h3-4,11H,2H2,1H3,(H,9,12)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27857
PNG
(1-hydroxy-6-oxo-N-[(4-phenylphenyl)methyl]-1,6-dih...)
Show SMILES On1c(cccc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c22-18-8-4-7-17(21(18)24)19(23)20-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,24H,13H2,(H,20,23)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27858
PNG
(N-[(4-fluorophenyl)methyl]-1-hydroxy-6-oxo-1,6-dih...)
Show SMILES On1c(cccc1=O)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C13H11FN2O3/c14-10-6-4-9(5-7-10)8-15-13(18)11-2-1-3-12(17)16(11)19/h1-7,19H,8H2,(H,15,18)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27859
PNG
(3-hydroxy-N-[(4-phenylphenyl)methyl]-4-sulfanylide...)
Show SMILES Oc1c(occc1=S)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H15NO3S/c21-17-16(24)10-11-23-18(17)19(22)20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,21H,12H2,(H,20,22)
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n/an/a 1.32E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27860
PNG
(N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylide...)
Show SMILES Oc1c(occc1=S)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C13H10FNO3S/c14-9-3-1-8(2-4-9)7-15-13(17)12-11(16)10(19)5-6-18-12/h1-6,16H,7H2,(H,15,17)
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n/an/a 2.92E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27861
PNG
(3-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylid...)
Show SMILES COc1ccc(CNC(=O)c2occc(=S)c2O)cc1
Show InChI InChI=1S/C14H13NO4S/c1-18-10-4-2-9(3-5-10)8-15-14(17)13-12(16)11(20)6-7-19-13/h2-7,16H,8H2,1H3,(H,15,17)
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n/an/a 5.04E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27862
PNG
(N-(diphenylmethyl)-3-hydroxy-4-sulfanylidene-4H-py...)
Show SMILES Oc1c(occc1=S)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H15NO3S/c21-17-15(24)11-12-23-18(17)19(22)20-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,16,21H,(H,20,22)
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n/an/a 1.41E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27863
PNG
(3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylid...)
Show SMILES COc1ccccc1CNC(=O)c1occc(=S)c1O
Show InChI InChI=1S/C14H13NO4S/c1-18-10-5-3-2-4-9(10)8-15-14(17)13-12(16)11(20)6-7-19-13/h2-7,16H,8H2,1H3,(H,15,17)
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n/an/a 3.35E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27864
PNG
(3-hydroxy-N-[(3-methoxyphenyl)methyl]-4-sulfanylid...)
Show SMILES COc1cccc(CNC(=O)c2occc(=S)c2O)c1
Show InChI InChI=1S/C14H13NO4S/c1-18-10-4-2-3-9(7-10)8-15-14(17)13-12(16)11(20)5-6-19-13/h2-7,16H,8H2,1H3,(H,15,17)
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PubMed
n/an/a 3.74E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27865
PNG
(N-benzyl-3-hydroxy-4-sulfanylidene-4H-pyran-2-carb...)
Show SMILES Oc1c(occc1=S)C(=O)NCc1ccccc1
Show InChI InChI=1S/C13H11NO3S/c15-11-10(18)6-7-17-12(11)13(16)14-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H,14,16)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27866
PNG
(N-ethyl-3-hydroxy-4-sulfanylidene-4H-pyran-2-carbo...)
Show SMILES CCNC(=O)c1occc(=S)c1O
Show InChI InChI=1S/C8H9NO3S/c1-2-9-8(11)7-6(10)5(13)3-4-12-7/h3-4,10H,2H2,1H3,(H,9,11)
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PubMed
n/an/a 7.25E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27867
PNG
(1-hydroxy-N-[(4-phenylphenyl)methyl]-6-sulfanylide...)
Show SMILES On1c(cccc1=S)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O2S/c22-19(17-7-4-8-18(24)21(17)23)20-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,23H,13H2,(H,20,22)
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n/an/a>5.00E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM11976
PNG
(5-chloro-2-(5-{[(4E)-3,8-dioxo-5,16-dithia-2,7-dia...)
Show SMILES OC(=O)c1cc(Cl)ccc1-c1ccc(\C=c2\sc3nc(=O)c4c5CCCCc5sc4n3c2=O)o1
Show InChI InChI=1S/C24H15ClN2O5S2/c25-11-5-7-13(15(9-11)23(30)31)16-8-6-12(32-16)10-18-21(29)27-22-19(20(28)26-24(27)34-18)14-3-1-2-4-17(14)33-22/h5-10H,1-4H2,(H,30,31)/b18-10+
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Article
PubMed
800 -35.0 1.10E+3n/an/an/an/a7.227



Montana State University



Assay Description
For selected lead compounds from fluorescence-based high-throughput screening, Km and Vmax were calculated using the double-reciprocal Lineweaver-Bur...


J Med Chem 49: 5232-44 (2006)


Article DOI: 10.1021/jm0605132
BindingDB Entry DOI: 10.7270/Q20C4T19
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM11996
PNG
(2-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetic ac...)
Show SMILES Cc1ccc(C)n1-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)13-7-5-12(6-8-13)9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
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900 -34.7 7.60E+3n/an/an/an/a7.227



Montana State University



Assay Description
For selected lead compounds from fluorescence-based high-throughput screening, the concentrations of inhibitor that caused 50% inhibition of enzymati...


J Med Chem 49: 5232-44 (2006)


Article DOI: 10.1021/jm0605132
BindingDB Entry DOI: 10.7270/Q20C4T19
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM11983
PNG
(3-(4-chlorophenyl)-1-{4-[(5-ethyl-1,3,4-thiadiazol...)
Show SMILES CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)s1
Show InChI InChI=1S/C17H16ClN5O3S2/c1-2-15-21-22-17(27-15)23-28(25,26)14-9-7-13(8-10-14)20-16(24)19-12-5-3-11(18)4-6-12/h3-10H,2H2,1H3,(H,22,23)(H2,19,20,24)
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900 -34.7 4.80E+3n/an/an/an/a7.227



Montana State University



Assay Description
For selected lead compounds from fluorescence-based high-throughput screening, Km and Vmax were calculated using the double-reciprocal Lineweaver-Bur...


J Med Chem 49: 5232-44 (2006)


Article DOI: 10.1021/jm0605132
BindingDB Entry DOI: 10.7270/Q20C4T19
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM11989
PNG
(2-chloro-5-[(4Z)-3-methyl-5-oxo-4-{[4-(propan-2-yl...)
Show SMILES CC(C)c1ccc(C=c2c(=C)[nH]n(-c3ccc(Cl)c(c3)C(O)=O)c2=O)cc1
Show InChI InChI=1S/C21H19ClN2O3/c1-12(2)15-6-4-14(5-7-15)10-17-13(3)23-24(20(17)25)16-8-9-19(22)18(11-16)21(26)27/h4-12,23H,3H2,1-2H3,(H,26,27)
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900 -34.7 8.20E+3n/an/an/an/a7.227



Montana State University



Assay Description
For selected lead compounds from fluorescence-based high-throughput screening, Km and Vmax were calculated using the double-reciprocal Lineweaver-Bur...


J Med Chem 49: 5232-44 (2006)


Article DOI: 10.1021/jm0605132
BindingDB Entry DOI: 10.7270/Q20C4T19
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM11980
PNG
((5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfan...)
Show SMILES Oc1ccc(C=C2NC(=S)NC2=O)c(O)c1
Show InChI InChI=1S/C10H8N2O3S/c13-6-2-1-5(8(14)4-6)3-7-9(15)12-10(16)11-7/h1-4,13-14H,(H2,11,12,15,16)
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1.10E+3 -34.2 3.70E+3n/an/an/an/a7.227



Montana State University



Assay Description
For selected lead compounds from fluorescence-based high-throughput screening, Km and Vmax were calculated using the double-reciprocal Lineweaver-Bur...


J Med Chem 49: 5232-44 (2006)


Article DOI: 10.1021/jm0605132
BindingDB Entry DOI: 10.7270/Q20C4T19
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM11985
PNG
(4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-hydroxybenzoic a...)
Show SMILES Cc1ccc(C)n1-c1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-11(13(16)17)12(15)7-10/h3-7,15H,1-2H3,(H,16,17)
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1.50E+3 -33.5 3.80E+3n/an/an/an/a7.227



Montana State University



Assay Description
For selected lead compounds from fluorescence-based high-throughput screening, Km and Vmax were calculated using the double-reciprocal Lineweaver-Bur...


J Med Chem 49: 5232-44 (2006)


Article DOI: 10.1021/jm0605132
BindingDB Entry DOI: 10.7270/Q20C4T19
More data for this
Ligand-Target Pair
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