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Compile Data Set for Download or QSAR

Found 846 hits Enz. Inhib. hit(s) with Target = 'Antrax lethal toxin'   
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
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8509
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-4-(...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](CCNC(=O)C[NH3+])C(=O)NO
Show InChI InChI=1S/C13H19FN4O5S/c1-8-6-9(2-3-10(8)14)24(22,23)18-11(13(20)17-21)4-5-16-12(19)7-15/h2-3,6,11,18,21H,4-5,7,15H2,1H3,(H,16,19)(H,17,20)/p+1/t11-/m1/s1
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n/an/a 37n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8513
PNG
((2R)-5-[(aminiumylmethanimidoyl)amino]-2-[(4-fluor...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](CCCN=C(N)[NH3+])C(=O)NO
Show InChI InChI=1S/C13H20FN5O4S/c1-8-7-9(4-5-10(8)14)24(22,23)19-11(12(20)18-21)3-2-6-17-13(15)16/h4-5,7,11,19,21H,2-3,6H2,1H3,(H,18,20)(H4,15,16,17)/p+1/t11-/m1/s1
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n/an/a 40n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8501
PNG
((2R)-2-cyclohexyl-2-[(4-fluoro-3-methylbenzene)sul...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CCCCC1)C(=O)NO
Show InChI InChI=1S/C15H21FN2O4S/c1-10-9-12(7-8-13(10)16)23(21,22)18-14(15(19)17-20)11-5-3-2-4-6-11/h7-9,11,14,18,20H,2-6H2,1H3,(H,17,19)/t14-/m1/s1
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n/an/a 42n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8512
PNG
((2R)-3-(2-aminiumylethoxy)-2-[(4-fluoro-3-methylbe...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](COCC[NH3+])C(=O)NO
Show InChI InChI=1S/C12H18FN3O5S/c1-8-6-9(2-3-10(8)13)22(19,20)16-11(12(17)15-18)7-21-5-4-14/h2-3,6,11,16,18H,4-5,7,14H2,1H3,(H,15,17)/p+1/t11-/m1/s1
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n/an/a 48n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8502
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@@H](C(=O)NO)c1ccccc1
Show InChI InChI=1S/C15H15FN2O4S/c1-10-9-12(7-8-13(10)16)23(21,22)18-14(15(19)17-20)11-5-3-2-4-6-11/h2-9,14,18,20H,1H3,(H,17,19)/t14-/m1/s1
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n/an/a 50n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8507
PNG
((2R)-3-cyclopropyl-2-[(4-fluoro-3-methylbenzene)su...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](CC1CC1)C(=O)NO
Show InChI InChI=1S/C13H17FN2O4S/c1-8-6-10(4-5-11(8)14)21(19,20)16-12(13(17)15-18)7-9-2-3-9/h4-6,9,12,16,18H,2-3,7H2,1H3,(H,15,17)/t12-/m1/s1
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n/an/a 51n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8503
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CCOCC1)C(=O)NO
Show InChI InChI=1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1
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n/an/a 54n/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8511
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-4-(...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](CCNC(=O)C(C)(C)[NH3+])C(=O)NO
Show InChI InChI=1S/C15H23FN4O5S/c1-9-8-10(4-5-11(9)16)26(24,25)20-12(13(21)19-23)6-7-18-14(22)15(2,3)17/h4-5,8,12,20,23H,6-7,17H2,1-3H3,(H,18,22)(H,19,21)/p+1/t12-/m1/s1
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n/an/a 57n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8510
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-4-[...)
Show SMILES C[C@H]([NH3+])C(=O)NCC[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C14H21FN4O5S/c1-8-7-10(3-4-11(8)15)25(23,24)19-12(14(21)18-22)5-6-17-13(20)9(2)16/h3-4,7,9,12,19,22H,5-6,16H2,1-2H3,(H,17,20)(H,18,21)/p+1/t9-,12+/m0/s1
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n/an/a 59n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8500
PNG
((2R)-2-cyclopentyl-2-[(4-fluoro-3-methylbenzene)su...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CCCC1)C(=O)NO
Show InChI InChI=1S/C14H19FN2O4S/c1-9-8-11(6-7-12(9)15)22(20,21)17-13(14(18)16-19)10-4-2-3-5-10/h6-8,10,13,17,19H,2-5H2,1H3,(H,16,18)/t13-/m1/s1
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n/an/a 64n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8508
PNG
((2R,3S)-3-cyclopropyl-2-[(4-fluoro-3-methylbenzene...)
Show SMILES C[C@H]([C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO)C1CC1
Show InChI InChI=1S/C14H19FN2O4S/c1-8-7-11(5-6-12(8)15)22(20,21)17-13(14(18)16-19)9(2)10-3-4-10/h5-7,9-10,13,17,19H,3-4H2,1-2H3,(H,16,18)/t9-,13+/m0/s1
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n/an/a 65n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8506
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C13H19FN2O4S/c1-4-8(2)12(13(17)15-18)16-21(19,20)10-5-6-11(14)9(3)7-10/h5-8,12,16,18H,4H2,1-3H3,(H,15,17)/t8-,12-/m1/s1
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n/an/a 67n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8505
PNG
((2R,3S)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-...)
Show SMILES CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C13H19FN2O4S/c1-4-8(2)12(13(17)15-18)16-21(19,20)10-5-6-11(14)9(3)7-10/h5-8,12,16,18H,4H2,1-3H3,(H,15,17)/t8-,12+/m0/s1
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n/an/a 67n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8496
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES CCCC[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C13H19FN2O4S/c1-3-4-5-12(13(17)15-18)16-21(19,20)10-6-7-11(14)9(2)8-10/h6-8,12,16,18H,3-5H2,1-2H3,(H,15,17)/t12-/m1/s1
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n/an/a 70n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8514
PNG
(4-[(3R)-3-[(4-fluoro-3-methylbenzene)sulfonamido]-...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](CCc1c[nH]c[nH+]1)C(=O)NO
Show InChI InChI=1S/C14H17FN4O4S/c1-9-6-11(3-4-12(9)15)24(22,23)19-13(14(20)18-21)5-2-10-7-16-8-17-10/h3-4,6-8,13,19,21H,2,5H2,1H3,(H,16,17)(H,18,20)/p+1/t13-/m1/s1
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n/an/a 75n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8495
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES CC[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C11H15FN2O4S/c1-3-10(11(15)13-16)14-19(17,18)8-4-5-9(12)7(2)6-8/h4-6,10,14,16H,3H2,1-2H3,(H,13,15)/t10-/m1/s1
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n/an/a 100n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8504
PNG
(2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-hydrox...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)NC(C1CCOC1)C(=O)NO
Show InChI InChI=1S/C13H17FN2O5S/c1-8-6-10(2-3-11(8)14)22(19,20)16-12(13(17)15-18)9-4-5-21-7-9/h2-3,6,9,12,16,18H,4-5,7H2,1H3,(H,15,17)
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n/an/a 120n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8498
PNG
((2R)-2-cyclopropyl-2-[(4-fluoro-3-methylbenzene)su...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CC1)C(=O)NO
Show InChI InChI=1S/C12H15FN2O4S/c1-7-6-9(4-5-10(7)13)20(18,19)15-11(8-2-3-8)12(16)14-17/h4-6,8,11,15,17H,2-3H2,1H3,(H,14,16)/t11-/m1/s1
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n/an/a 120n/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...


Citation and Details
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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8494
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES C[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C10H13FN2O4S/c1-6-5-8(3-4-9(6)11)18(16,17)13-7(2)10(14)12-15/h3-5,7,13,15H,1-2H3,(H,12,14)/t7-/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8499
PNG
((2R)-2-cyclobutyl-2-[(4-fluoro-3-methylbenzene)sul...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CCC1)C(=O)NO
Show InChI InChI=1S/C13H17FN2O4S/c1-8-7-10(5-6-11(8)14)21(19,20)16-12(13(17)15-18)9-3-2-4-9/h5-7,9,12,16,18H,2-4H2,1H3,(H,15,17)/t12-/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8443
PNG
(2-[(5Z)-5-({5-[2-chloro-5-(trifluoromethyl)phenyl]...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2cc(ccc2Cl)C(F)(F)F)C1=O
Show InChI InChI=1S/C17H9ClF3NO4S2/c18-11-3-1-8(17(19,20)21)5-10(11)12-4-2-9(26-12)6-13-15(25)22(7-14(23)24)16(27)28-13/h1-6H,7H2,(H,23,24)/b13-6-
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n/an/a 190n/an/an/an/a7.425



Burnham Institute for Medical Research



Assay Description
The fluorescence peptide cleavage assay was performed in a 96-well plate in which each reaction mixture contained MAPKKide, LF (List Biological Labor...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8442
PNG
(2-[(5Z)-5-{[5-(3,4-dichlorophenyl)furan-2-yl]methy...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)c(Cl)c2)C1=O
Show InChI InChI=1S/C16H9Cl2NO4S2/c17-10-3-1-8(5-11(10)18)12-4-2-9(23-12)6-13-15(22)19(7-14(20)21)16(24)25-13/h1-6H,7H2,(H,20,21)/b13-6-
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n/an/a 260n/an/an/an/a7.425



Burnham Institute for Medical Research



Assay Description
The fluorescence peptide cleavage assay was performed in a 96-well plate in which each reaction mixture contained MAPKKide, LF (List Biological Labor...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8442
PNG
(2-[(5Z)-5-{[5-(3,4-dichlorophenyl)furan-2-yl]methy...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)c(Cl)c2)C1=O
Show InChI InChI=1S/C16H9Cl2NO4S2/c17-10-3-1-8(5-11(10)18)12-4-2-9(23-12)6-13-15(22)19(7-14(20)21)16(24)25-13/h1-6H,7H2,(H,20,21)/b13-6-
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n/an/a 265n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Citation and Details
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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8441
PNG
(2-[(5Z)-5-{[5-(3-chloro-4-methoxyphenyl)furan-2-yl...)
Show SMILES COc1ccc(cc1Cl)-c1ccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)o1
Show InChI InChI=1S/C17H12ClNO5S2/c1-23-13-4-2-9(6-11(13)18)12-5-3-10(24-12)7-14-16(22)19(8-15(20)21)17(25)26-14/h2-7H,8H2,1H3,(H,20,21)/b14-7-
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n/an/a 298n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Citation and Details
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50328675
PNG
(CHEMBL1255963 | NA)
Show SMILES NCCCCCCCCSC[C@H]1O[C@H]2O[C@@H]3[C@@H](CSCCCCCCCCN)O[C@@H](O[C@@H]4[C@@H](CSCCCCCCCCN)O[C@@H](O[C@@H]5[C@@H](CSCCCCCCCCN)O[C@@H](O[C@@H]6[C@@H](CSCCCCCCCCN)O[C@@H](O[C@@H]7[C@@H](CSCCCCCCCCN)O[C@@H](O[C@@H]8[C@@H](CSCCCCCCCCN)O[C@@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
Show InChI InChI=1S/C98H189N7O28S7/c99-43-29-15-1-8-22-36-50-134-57-64-85-71(106)78(113)92(120-64)128-86-65(58-135-51-37-23-9-2-16-30-44-100)122-94(80(115)73(86)108)130-88-67(60-137-53-39-25-11-4-18-32-46-102)124-96(82(117)75(88)110)132-90-69(62-139-55-41-27-13-6-20-34-48-104)126-98(84(119)77(90)112)133-91-70(63-140-56-42-28-14-7-21-35-49-105)125-97(83(118)76(91)111)131-89-68(61-138-54-40-26-12-5-19-33-47-103)123-95(81(116)74(89)109)129-87-66(121-93(127-85)79(114)72(87)107)59-136-52-38-24-10-3-17-31-45-101/h64-98,106-119H,1-63,99-105H2/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,96+,97+,98+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8497
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@@H](C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C13H19FN2O4S/c1-8-7-9(5-6-10(8)14)21(19,20)16-11(12(17)15-18)13(2,3)4/h5-7,11,16,18H,1-4H3,(H,15,17)/t11-/m0/s1
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n/an/a 300n/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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8447
PNG
(2-[(5Z)-5-[(5-{[(5Z)-3-(carboxymethyl)-4-oxo-2-sul...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(\C=C3/SC(=S)N(CC(O)=O)C3=O)s2)C1=O
Show InChI InChI=1S/C16H10N2O6S5/c19-11(20)5-17-13(23)9(28-15(17)25)3-7-1-2-8(27-7)4-10-14(24)18(6-12(21)22)16(26)29-10/h1-4H,5-6H2,(H,19,20)(H,21,22)/b9-3-,10-4-
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n/an/a 320n/an/an/an/a7.425



Burnham Institute for Medical Research



Assay Description
The fluorescence peptide cleavage assay was performed in a 96-well plate in which each reaction mixture contained MAPKKide, LF (List Biological Labor...


Citation and Details
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50010577
PNG
(CHEMBL3264402)
Show SMILES Cc1cccc(C)c1NC(=O)N\N=C\c1ccc(Br)cc1F
Show InChI InChI=1S/C16H15BrFN3O/c1-10-4-3-5-11(2)15(10)20-16(22)21-19-9-12-6-7-13(17)8-14(12)18/h3-9H,1-2H3,(H2,20,21,22)/b19-9+
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n/an/a 400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured aft...


Citation and Details
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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8488
PNG
((2R)-2-[(4-fluoronaphthalene-1-)sulfonamido]-N-hyd...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(F)c2ccccc12)C(=O)NO
Show InChI InChI=1S/C15H17FN2O4S/c1-9(2)14(15(19)17-20)18-23(21,22)13-8-7-12(16)10-5-3-4-6-11(10)13/h3-9,14,18,20H,1-2H3,(H,17,19)/t14-/m1/s1
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n/an/a 460n/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...


Citation and Details
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM8494
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES C[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C10H13FN2O4S/c1-6-5-8(3-4-9(6)11)18(16,17)13-7(2)10(14)12-15/h3-5,7,13,15H,1-2H3,(H,12,14)/t7-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8439
PNG
(2-[(5Z)-5-{[5-(4-chloro-2-nitrophenyl)furan-2-yl]m...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)cc2N(=O)=O)C1=O
Show InChI InChI=1S/C16H9ClN2O6S2/c17-8-1-3-10(11(5-8)19(23)24)12-4-2-9(25-12)6-13-15(22)18(7-14(20)21)16(26)27-13/h1-6H,7H2,(H,20,21)/b13-6-
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n/an/a 500n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Citation and Details
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50328676
PNG
(CHEMBL1255964 | NA)
Show SMILES NCc1cccc(CSC[C@H]2O[C@H]3O[C@@H]4[C@@H](CSCc5cccc(CN)c5)O[C@@H](O[C@@H]5[C@@H](CSCc6cccc(CN)c6)O[C@@H](O[C@@H]6[C@@H](CSCc7cccc(CN)c7)O[C@@H](O[C@@H]7[C@@H](CSCc8cccc(CN)c8)O[C@@H](O[C@@H]8[C@@H](CSCc9cccc(CN)c9)O[C@@H](O[C@@H]9[C@@H](CSCc%10cccc(CN)c%10)O[C@@H](O[C@H]2[C@H](O)[C@H]3O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c1
Show InChI InChI=1S/C98H133N7O28S7/c99-29-50-8-1-15-57(22-50)36-134-43-64-85-71(106)78(113)92(120-64)128-86-65(44-135-37-58-16-2-9-51(23-58)30-100)122-94(80(115)73(86)108)130-88-67(46-137-39-60-18-4-11-53(25-60)32-102)124-96(82(117)75(88)110)132-90-69(48-139-41-62-20-6-13-55(27-62)34-104)126-98(84(119)77(90)112)133-91-70(49-140-42-63-21-7-14-56(28-63)35-105)125-97(83(118)76(91)111)131-89-68(47-138-40-61-19-5-12-54(26-61)33-103)123-95(81(116)74(89)109)129-87-66(121-93(127-85)79(114)72(87)107)45-136-38-59-17-3-10-52(24-59)31-101/h1-28,64-98,106-119H,29-49,99-105H2/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,96+,97+,98+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8490
PNG
((2R)-2-{[4-fluoro-3-(hydroxymethyl)benzene]sulfona...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(F)c(CO)c1)C(=O)NO
Show InChI InChI=1S/C12H17FN2O5S/c1-7(2)11(12(17)14-18)15-21(19,20)9-3-4-10(13)8(5-9)6-16/h3-5,7,11,15-16,18H,6H2,1-2H3,(H,14,17)/t11-/m1/s1
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n/an/a 600n/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...


Citation and Details
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50328677
PNG
(CHEMBL1255965 | NA)
Show SMILES NCc1ccc(CSC[C@H]2O[C@H]3O[C@@H]4[C@@H](CSCc5ccc(CN)cc5)O[C@@H](O[C@@H]5[C@@H](CSCc6ccc(CN)cc6)O[C@@H](O[C@@H]6[C@@H](CSCc7ccc(CN)cc7)O[C@@H](O[C@@H]7[C@@H](CSCc8ccc(CN)cc8)O[C@@H](O[C@@H]8[C@@H](CSCc9ccc(CN)cc9)O[C@@H](O[C@@H]9[C@@H](CSCc%10ccc(CN)cc%10)O[C@@H](O[C@H]2[C@H](O)[C@H]3O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)cc1
Show InChI InChI=1S/C98H133N7O28S7/c99-29-50-1-15-57(16-2-50)36-134-43-64-85-71(106)78(113)92(120-64)128-86-65(44-135-37-58-17-3-51(30-100)4-18-58)122-94(80(115)73(86)108)130-88-67(46-137-39-60-21-7-53(32-102)8-22-60)124-96(82(117)75(88)110)132-90-69(48-139-41-62-25-11-55(34-104)12-26-62)126-98(84(119)77(90)112)133-91-70(49-140-42-63-27-13-56(35-105)14-28-63)125-97(83(118)76(91)111)131-89-68(47-138-40-61-23-9-54(33-103)10-24-61)123-95(81(116)74(89)109)129-87-66(121-93(127-85)79(114)72(87)107)45-136-38-59-19-5-52(31-101)6-20-59/h1-28,64-98,106-119H,29-49,99-105H2/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,96+,97+,98+/m1/s1
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n/an/a 700n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor


Citation and Details
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50444728
PNG
(CHEMBL3098990)
Show SMILES COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
Show InChI InChI=1S/C20H21N3O2/c1-13-11-17(21)16-12-15(8-9-18(16)22-13)23-20(24)10-7-14-5-3-4-6-19(14)25-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,21,22)(H,23,24)
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n/an/a 729n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis lethal factor using 6.25 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee pl...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8444
PNG
(2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methyliden...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(s2)-c2ccccc2)C1=O
Show InChI InChI=1S/C16H11NO3S3/c18-14(19)9-17-15(20)13(23-16(17)21)8-11-6-7-12(22-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/b13-8-
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n/an/a 740n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8493
PNG
((2R)-N-hydroxy-3-methyl-2-{[5-(1,2,3-thiadiazol-5-...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(s1)-c1cnns1)C(=O)NO
Show InChI InChI=1S/C11H14N4O4S3/c1-6(2)10(11(16)13-17)14-22(18,19)9-4-3-7(20-9)8-5-12-15-21-8/h3-6,10,14,17H,1-2H3,(H,13,16)/t10-/m1/s1
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n/an/a 810n/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...


Citation and Details
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50444728
PNG
(CHEMBL3098990)
Show SMILES COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
Show InChI InChI=1S/C20H21N3O2/c1-13-11-17(21)16-12-15(8-9-18(16)22-13)23-20(24)10-7-14-5-3-4-6-19(14)25-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,21,22)(H,23,24)
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n/an/a 841n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis lethal factor using 12.5 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee pl...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8438
PNG
(2-[(5Z)-5-{[5-(4-bromophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Br)cc2)C1=O
Show InChI InChI=1S/C16H10BrNO4S2/c17-10-3-1-9(2-4-10)12-6-5-11(22-12)7-13-15(21)18(8-14(19)20)16(23)24-13/h1-7H,8H2,(H,19,20)/b13-7-
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n/an/a 850n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Citation and Details
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...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8437
PNG
(2-[(5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylide...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C16H10ClNO4S2/c17-10-3-1-9(2-4-10)12-6-5-11(22-12)7-13-15(21)18(8-14(19)20)16(23)24-13/h1-7H,8H2,(H,19,20)/b13-7-
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n/an/a 900n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Citation and Details
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50444728
PNG
(CHEMBL3098990)
Show SMILES COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
Show InChI InChI=1S/C20H21N3O2/c1-13-11-17(21)16-12-15(8-9-18(16)22-13)23-20(24)10-7-14-5-3-4-6-19(14)25-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,21,22)(H,23,24)
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n/an/a 952n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis lethal factor using 25 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot...


Citation and Details
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM28850
PNG
(2-[(5Z)-5-{[5-(3-nitrophenyl)furan-2-yl]methyliden...)
Show SMILES OS(=O)(=O)CCN1C(=S)S\C(=C/c2ccc(o2)-c2cccc(c2)[N+]([O-])=O)C1=O
Show InChI InChI=1S/C16H12N2O7S3/c19-15-14(27-16(26)17(15)6-7-28(22,23)24)9-12-4-5-13(25-12)10-2-1-3-11(8-10)18(20)21/h1-5,8-9H,6-7H2,(H,22,23,24)/b14-9-
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n/an/a 1.09E+3n/an/an/an/a7.425



Burnham Institute for Medical Research



Assay Description
The fluorescence peptide cleavage assay was performed in a 96-well plate in which each reaction mixture contained MAPKKide, LF (List Biological Labor...


Citation and Details
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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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...


Citation and Details
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133313
PNG
(CHEMBL3634968)
Show SMILES Cl.C[C@@H](N(CCCCCCN)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1/C16H26FN3O4S.ClH/c1-12-11-14(7-8-15(12)17)25(23,24)20(13(2)16(21)19-22)10-6-4-3-5-9-18;/h7-8,11,13,22H,3-6,9-10,18H2,1-2H3,(H,19,21);1H/t13-;/s2
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)

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...


Citation and Details
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50444728
PNG
(CHEMBL3098990)
Show SMILES COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
Show InChI InChI=1S/C20H21N3O2/c1-13-11-17(21)16-12-15(8-9-18(16)22-13)23-20(24)10-7-14-5-3-4-6-19(14)25-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,21,22)(H,23,24)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis lethal factor using 50 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot...


Citation and Details
More data for this
Ligand-Target Pair
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