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Compile Data Set for Download or QSAR

Found 567 hits of ic50 data for polymerid = 50003485   
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)
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/an/an/a



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)
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/an/an/a



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)
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/an/an/a



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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236202
PNG
(CHEMBL4074171)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C110H160N46O18S6/c111-103(112)127-33-9-25-67-85(157)141-71(29-13-37-131-107(119)120)89(161)147-75(41-55-45-135-63-21-5-1-17-59(55)63)93(165)153-81-51-177-175-49-79(97(169)143-69(87(159)139-67)27-11-35-129-105(115)116)155-95(167)77(43-57-47-137-65-23-7-3-19-61(57)65)150-102(174)84-54-180-179-53-83(151-91(163)73(145-99(81)171)31-15-39-133-109(123)124)101(173)149-78(44-58-48-138-66-24-8-4-20-62(58)66)96(168)156-80-50-176-178-52-82(100(172)146-74(92(164)152-84)32-16-40-134-110(125)126)154-94(166)76(42-56-46-136-64-22-6-2-18-60(56)64)148-90(162)72(30-14-38-132-108(121)122)142-86(158)68(26-10-34-128-104(113)114)140-88(160)70(144-98(80)170)28-12-36-130-106(117)118/h1-8,17-24,45-48,67-84,135-138H,9-16,25-44,49-54H2,(H,139,159)(H,140,160)(H,141,157)(H,142,158)(H,143,169)(H,144,170)(H,145,171)(H,146,172)(H,147,161)(H,148,162)(H,149,173)(H,150,174)(H,151,163)(H,152,164)(H,153,165)(H,154,166)(H,155,167)(H,156,168)(H4,111,112,127)(H4,113,114,128)(H4,115,116,129)(H4,117,118,130)(H4,119,120,131)(H4,121,122,132)(H4,123,124,133)(H4,125,126,134)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

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/an/an/a



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)
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/an/an/a



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)
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/an/an/a



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)
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/an/an/a



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
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/an/an/a



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)
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/an/an/a



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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236194
PNG
(CHEMBL4094675)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C108H155N43O19S6/c1-53(152)83-101(170)140-72(31-16-38-129-108(121)122)86(155)136-69(28-13-35-126-105(115)116)88(157)142-74(40-55-44-131-63-22-7-3-18-59(55)63)92(161)148-79-49-173-176-52-82(100(169)151-83)150-94(163)76(42-57-46-133-65-24-9-5-20-61(57)65)144-99(168)81-51-175-174-50-80(145-89(158)71(139-97(79)166)30-15-37-128-107(119)120)98(167)143-75(41-56-45-132-64-23-8-4-19-60(56)64)93(162)149-77-47-171-172-48-78(96(165)138-70(90(159)146-81)29-14-36-127-106(117)118)147-91(160)73(39-54-43-130-62-21-6-2-17-58(54)62)141-87(156)68(27-12-34-125-104(113)114)135-84(153)66(25-10-32-123-102(109)110)134-85(154)67(137-95(77)164)26-11-33-124-103(111)112/h2-9,17-24,43-46,53,66-83,130-133,152H,10-16,25-42,47-52H2,1H3,(H,134,154)(H,135,153)(H,136,155)(H,137,164)(H,138,165)(H,139,166)(H,140,170)(H,141,156)(H,142,157)(H,143,167)(H,144,168)(H,145,158)(H,146,159)(H,147,160)(H,148,161)(H,149,162)(H,150,163)(H,151,169)(H4,109,110,123)(H4,111,112,124)(H4,113,114,125)(H4,115,116,126)(H4,117,118,127)(H4,119,120,128)(H4,121,122,129)/t53-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+/m1/s1
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n/an/a 61n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

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/an/an/a



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)
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/an/an/a



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)
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/an/an/a



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)
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/an/an/a



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)
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/an/an/a



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)
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/an/an/a



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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236206
PNG
(CHEMBL4070379)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C104H146N40O19S6/c1-51(145)81-98(163)134-64(24-10-30-117-99(105)106)82(147)127-44-80(146)128-70(36-52-40-123-60-20-6-2-16-56(52)60)88(153)140-74-45-166-169-50-79(97(162)144-81)143-91(156)73(39-55-43-126-63-23-9-5-19-59(55)63)137-96(161)78-49-168-167-48-77(138-86(151)68(132-92(74)157)28-14-34-121-103(113)114)95(160)136-72(38-54-42-125-62-22-8-4-18-58(54)62)90(155)142-75-46-164-165-47-76(94(159)133-69(87(152)139-78)29-15-35-122-104(115)116)141-89(154)71(37-53-41-124-61-21-7-3-17-57(53)61)135-85(150)67(27-13-33-120-102(111)112)130-83(148)65(25-11-31-118-100(107)108)129-84(149)66(131-93(75)158)26-12-32-119-101(109)110/h2-9,16-23,40-43,51,64-79,81,123-126,145H,10-15,24-39,44-50H2,1H3,(H,127,147)(H,128,146)(H,129,149)(H,130,148)(H,131,158)(H,132,157)(H,133,159)(H,134,163)(H,135,150)(H,136,160)(H,137,161)(H,138,151)(H,139,152)(H,140,153)(H,141,154)(H,142,155)(H,143,156)(H,144,162)(H4,105,106,117)(H4,107,108,118)(H4,109,110,119)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)/t51-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,81+/m1/s1
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State University of New York

Curated by ChEMBL


Assay Description
Inhibitor constant was measured against Muscle phosphorylase a in rabbit


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236208
PNG
(CHEMBL4081011)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C97H146N38O19S6/c1-4-48(2)73-90(153)133-71-47-160-157-42-66(130-81(144)63(36-50-18-6-5-7-19-50)119-72(137)41-118-75(138)57(24-12-30-110-92(98)99)125-91(154)74(49(3)136)135-89(71)152)84(147)123-61(28-16-34-114-96(106)107)79(142)128-69-45-158-159-46-70(88(151)134-73)129-80(143)62(29-17-35-115-97(108)109)124-86(149)68-44-156-155-43-67(132-83(146)65(127-87(69)150)38-52-40-117-56-23-11-9-21-54(52)56)85(148)122-59(26-14-32-112-94(102)103)77(140)120-58(25-13-31-111-93(100)101)76(139)121-60(27-15-33-113-95(104)105)78(141)126-64(82(145)131-68)37-51-39-116-55-22-10-8-20-53(51)55/h5-11,18-23,39-40,48-49,57-71,73-74,116-117,136H,4,12-17,24-38,41-47H2,1-3H3,(H,118,138)(H,119,137)(H,120,140)(H,121,139)(H,122,148)(H,123,147)(H,124,149)(H,125,154)(H,126,141)(H,127,150)(H,128,142)(H,129,143)(H,130,144)(H,131,145)(H,132,146)(H,133,153)(H,134,151)(H,135,152)(H4,98,99,110)(H4,100,101,111)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)/t48-,49+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-/m0/s1
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State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236204
PNG
(CHEMBL4091315)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C102H145N39O19S6/c1-51(142)79-96(160)131-62(25-11-31-115-97(103)104)80(144)124-44-78(143)125-68(37-52-17-3-2-4-18-52)86(150)137-72-45-163-166-50-77(95(159)141-79)140-89(153)71(40-55-43-123-61-24-10-7-21-58(55)61)134-94(158)76-49-165-164-48-75(135-84(148)66(129-90(72)154)29-15-35-119-101(111)112)93(157)133-70(39-54-42-122-60-23-9-6-20-57(54)60)88(152)139-73-46-161-162-47-74(92(156)130-67(85(149)136-76)30-16-36-120-102(113)114)138-87(151)69(38-53-41-121-59-22-8-5-19-56(53)59)132-83(147)65(28-14-34-118-100(109)110)127-81(145)63(26-12-32-116-98(105)106)126-82(146)64(128-91(73)155)27-13-33-117-99(107)108/h2-10,17-24,41-43,51,62-77,79,121-123,142H,11-16,25-40,44-50H2,1H3,(H,124,144)(H,125,143)(H,126,146)(H,127,145)(H,128,155)(H,129,154)(H,130,156)(H,131,160)(H,132,147)(H,133,157)(H,134,158)(H,135,148)(H,136,149)(H,137,150)(H,138,151)(H,139,152)(H,140,153)(H,141,159)(H4,103,104,115)(H4,105,106,116)(H4,107,108,117)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)/t51-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,79+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

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/an/an/a



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)
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/an/an/a



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)
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/an/an/a



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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236197
PNG
(CHEMBL4099044)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C92H147N37O19S6/c1-6-46(4)68-85(147)127-66-44-154-151-40-62(125-77(139)59(35-48-18-8-7-9-19-48)113-67(131)38-112-70(132)52(22-12-28-105-87(93)94)119-86(148)69(47(5)130)129-84(66)146)80(142)117-56(26-16-32-109-91(101)102)74(136)122-64-42-152-153-43-65(83(145)128-68)123-75(137)57(27-17-33-110-92(103)104)118-81(143)63-41-150-149-39-61(124-76(138)58(34-45(2)3)120-82(64)144)79(141)116-54(24-14-30-107-89(97)98)72(134)114-53(23-13-29-106-88(95)96)71(133)115-55(25-15-31-108-90(99)100)73(135)121-60(78(140)126-63)36-49-37-111-51-21-11-10-20-50(49)51/h7-11,18-21,37,45-47,52-66,68-69,111,130H,6,12-17,22-36,38-44H2,1-5H3,(H,112,132)(H,113,131)(H,114,134)(H,115,133)(H,116,141)(H,117,142)(H,118,143)(H,119,148)(H,120,144)(H,121,135)(H,122,136)(H,123,137)(H,124,138)(H,125,139)(H,126,140)(H,127,147)(H,128,145)(H,129,146)(H4,93,94,105)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)/t46-,47+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-/m0/s1
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n/an/a 125n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

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/an/an/a



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
3D
3D Structure (crystal)
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)
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/an/an/a



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)
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/an/an/a



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...


Chem Biol Drug Des 71: 131-9 (2008)


Article DOI: 10.1111/j.1747-0285.2007.00617.x
BindingDB Entry DOI: 10.7270/Q2KW5DCN
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236205
PNG
(CHEMBL4064688)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C88H138N34O19S6/c1-6-44(4)66-82(140)120-63-42-147-144-38-59(118-74(132)56(32-46-17-8-7-9-18-46)107-64(124)35-106-69(127)51(22-13-27-100-85(91)92)113-83(141)67(45(5)123)122-81(63)139)77(135)111-53(24-15-29-102-87(95)96)71(129)115-61-40-145-146-41-62(80(138)121-66)116-72(130)54(25-16-30-103-88(97)98)112-78(136)60-39-143-142-37-58(117-73(131)55(31-43(2)3)114-79(61)137)76(134)110-52(23-14-28-101-86(93)94)70(128)109-50(21-12-26-99-84(89)90)68(126)105-36-65(125)108-57(75(133)119-60)33-47-34-104-49-20-11-10-19-48(47)49/h7-11,17-20,34,43-45,50-63,66-67,104,123H,6,12-16,21-33,35-42H2,1-5H3,(H,105,126)(H,106,127)(H,107,124)(H,108,125)(H,109,128)(H,110,134)(H,111,135)(H,112,136)(H,113,141)(H,114,137)(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,140)(H,121,138)(H,122,139)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)/t44-,45+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,66-,67-/m0/s1
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n/an/a 197n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236199
PNG
(CHEMBL4065687)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C87H136N34O19S6/c1-42(2)30-54-72(130)116-57-36-141-145-40-61(119-81(139)65(43(3)4)120-64(124)35-105-67(125)49(20-11-25-98-83(88)89)107-69(127)51(108-75(57)133)22-13-27-100-85(92)93)77(135)110-53(24-15-29-102-87(96)97)71(129)115-60-39-144-143-38-59(78(136)112-54)114-70(128)52(23-14-28-101-86(94)95)109-76(134)58-37-142-146-41-62(118-74(132)56(113-79(60)137)32-46-33-103-48-19-10-9-18-47(46)48)80(138)121-66(44(5)122)82(140)111-50(21-12-26-99-84(90)91)68(126)104-34-63(123)106-55(73(131)117-58)31-45-16-7-6-8-17-45/h6-10,16-19,33,42-44,49-62,65-66,103,122H,11-15,20-32,34-41H2,1-5H3,(H,104,126)(H,105,125)(H,106,123)(H,107,127)(H,108,133)(H,109,134)(H,110,135)(H,111,140)(H,112,136)(H,113,137)(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,139)(H,120,124)(H,121,138)(H4,88,89,98)(H4,90,91,99)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)/t44-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+,66+/m1/s1
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n/an/a 205n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236193
PNG
(CHEMBL4104995)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C87H136N34O19S6/c1-6-43(4)65-81(139)118-61-41-146-142-36-56(115-72(130)54(31-45-17-8-7-9-18-45)106-62(123)34-104-68(126)50(22-13-27-99-84(90)91)111-82(140)66(44(5)122)121-79(61)137)74(132)109-52(24-15-29-101-86(94)95)70(128)113-58-38-143-145-40-60(78(136)120-65)114-71(129)53(25-16-30-102-87(96)97)110-76(134)59-39-144-141-37-57(116-73(131)55(112-77(58)135)32-46-33-103-48-20-11-10-19-47(46)48)75(133)108-51(23-14-28-100-85(92)93)69(127)107-49(21-12-26-98-83(88)89)67(125)105-35-63(124)119-64(42(2)3)80(138)117-59/h7-11,17-20,33,42-44,49-61,64-66,103,122H,6,12-16,21-32,34-41H2,1-5H3,(H,104,126)(H,105,125)(H,106,123)(H,107,127)(H,108,133)(H,109,132)(H,110,134)(H,111,140)(H,112,135)(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,138)(H,118,139)(H,119,124)(H,120,136)(H,121,137)(H4,88,89,98)(H4,90,91,99)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)/t43-,44+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-,66-/m0/s1
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n/an/a 221n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibitor constant was measured against Muscle phosphorylase b in rabbit


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236202
PNG
(CHEMBL4074171)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C110H160N46O18S6/c111-103(112)127-33-9-25-67-85(157)141-71(29-13-37-131-107(119)120)89(161)147-75(41-55-45-135-63-21-5-1-17-59(55)63)93(165)153-81-51-177-175-49-79(97(169)143-69(87(159)139-67)27-11-35-129-105(115)116)155-95(167)77(43-57-47-137-65-23-7-3-19-61(57)65)150-102(174)84-54-180-179-53-83(151-91(163)73(145-99(81)171)31-15-39-133-109(123)124)101(173)149-78(44-58-48-138-66-24-8-4-20-62(58)66)96(168)156-80-50-176-178-52-82(100(172)146-74(92(164)152-84)32-16-40-134-110(125)126)154-94(166)76(42-56-46-136-64-22-6-2-18-60(56)64)148-90(162)72(30-14-38-132-108(121)122)142-86(158)68(26-10-34-128-104(113)114)140-88(160)70(144-98(80)170)28-12-36-130-106(117)118/h1-8,17-24,45-48,67-84,135-138H,9-16,25-44,49-54H2,(H,139,159)(H,140,160)(H,141,157)(H,142,158)(H,143,169)(H,144,170)(H,145,171)(H,146,172)(H,147,161)(H,148,162)(H,149,173)(H,150,174)(H,151,163)(H,152,164)(H,153,165)(H,154,166)(H,155,167)(H,156,168)(H4,111,112,127)(H4,113,114,128)(H4,115,116,129)(H4,117,118,130)(H4,119,120,131)(H4,121,122,132)(H4,123,124,133)(H4,125,126,134)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236204
PNG
(CHEMBL4091315)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
Show InChI InChI=1S/C102H145N39O19S6/c1-51(142)79-96(160)131-62(25-11-31-115-97(103)104)80(144)124-44-78(143)125-68(37-52-17-3-2-4-18-52)86(150)137-72-45-163-166-50-77(95(159)141-79)140-89(153)71(40-55-43-123-61-24-10-7-21-58(55)61)134-94(158)76-49-165-164-48-75(135-84(148)66(129-90(72)154)29-15-35-119-101(111)112)93(157)133-70(39-54-42-122-60-23-9-6-20-57(54)60)88(152)139-73-46-161-162-47-74(92(156)130-67(85(149)136-76)30-16-36-120-102(113)114)138-87(151)69(38-53-41-121-59-22-8-5-19-56(53)59)132-83(147)65(28-14-34-118-100(109)110)127-81(145)63(26-12-32-116-98(105)106)126-82(146)64(128-91(73)155)27-13-33-117-99(107)108/h2-10,17-24,41-43,51,62-77,79,121-123,142H,11-16,25-40,44-50H2,1H3,(H,124,144)(H,125,143)(H,126,146)(H,127,145)(H,128,155)(H,129,154)(H,130,156)(H,131,160)(H,132,147)(H,133,157)(H,134,158)(H,135,148)(H,136,149)(H,137,150)(H,138,151)(H,139,152)(H,140,153)(H,141,159)(H4,103,104,115)(H4,105,106,116)(H4,107,108,117)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)/t51-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,79+/m1/s1
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n/an/a 250n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

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/an/an/a



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...


Chem Biol Drug Des 71: 131-9 (2008)


Article DOI: 10.1111/j.1747-0285.2007.00617.x
BindingDB Entry DOI: 10.7270/Q2KW5DCN
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236209
PNG
(CHEMBL4067395)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C86H146N36O19S6/c1-8-43(6)62-79(140)119-59-40-147-143-36-55(117-71(132)53(33-45-18-10-9-11-19-45)106-60(124)34-105-64(125)46(20-12-26-99-81(87)88)112-80(141)63(44(7)123)122-77(59)138)73(134)110-49(23-15-29-102-84(93)94)67(128)114-56-37-144-146-39-58(76(137)121-62)115-68(129)50(24-16-30-103-85(95)96)111-74(135)57-38-145-142-35-54(116-70(131)52(32-41(2)3)113-75(56)136)72(133)109-48(22-14-28-101-83(91)92)66(127)107-47(21-13-27-100-82(89)90)65(126)108-51(25-17-31-104-86(97)98)69(130)120-61(42(4)5)78(139)118-57/h9-11,18-19,41-44,46-59,61-63,123H,8,12-17,20-40H2,1-7H3,(H,105,125)(H,106,124)(H,107,127)(H,108,126)(H,109,133)(H,110,134)(H,111,135)(H,112,141)(H,113,136)(H,114,128)(H,115,129)(H,116,131)(H,117,132)(H,118,139)(H,119,140)(H,120,130)(H,121,137)(H,122,138)(H4,87,88,99)(H4,89,90,100)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)/t43-,44+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-/m0/s1
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n/an/a 262n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

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/an/an/a



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...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
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)
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/an/an/a



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...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50328675
PNG
(CHEMBL1255963)
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


Antimicrob Agents Chemother 52: 2239-41 (2008)


Article DOI: 10.1128/AAC.00009-08
BindingDB Entry DOI: 10.7270/Q2K35TWD
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/an/an/a



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)
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/an/an/a



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...


Chem Biol Drug Des 71: 131-9 (2008)


Article DOI: 10.1111/j.1747-0285.2007.00617.x
BindingDB Entry DOI: 10.7270/Q2KW5DCN
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236198
PNG
(CHEMBL4073105)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C82H137N33O19S6/c1-8-41(6)60-76(133)112-56-38-140-136-34-52(110-68(125)50(30-43-17-10-9-11-18-43)100-57(117)31-98-63(120)45(20-13-25-94-79(85)86)105-77(134)61(42(7)116)115-74(56)131)70(127)103-47(22-15-27-96-81(89)90)65(122)107-53-35-137-139-37-55(73(130)114-60)108-66(123)48(23-16-28-97-82(91)92)104-71(128)54-36-138-135-33-51(109-67(124)49(29-39(2)3)106-72(53)129)69(126)102-46(21-14-26-95-80(87)88)64(121)101-44(19-12-24-93-78(83)84)62(119)99-32-58(118)113-59(40(4)5)75(132)111-54/h9-11,17-18,39-42,44-56,59-61,116H,8,12-16,19-38H2,1-7H3,(H,98,120)(H,99,119)(H,100,117)(H,101,121)(H,102,126)(H,103,127)(H,104,128)(H,105,134)(H,106,129)(H,107,122)(H,108,123)(H,109,124)(H,110,125)(H,111,132)(H,112,133)(H,113,118)(H,114,130)(H,115,131)(H4,83,84,93)(H4,85,86,94)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)/t41-,42+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-,61-/m0/s1
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n/an/a 390n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

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)
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/an/an/a



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
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)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
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/an/an/a



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...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50328676
PNG
(CHEMBL1255964)
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


Antimicrob Agents Chemother 52: 2239-41 (2008)


Article DOI: 10.1128/AAC.00009-08
BindingDB Entry DOI: 10.7270/Q2K35TWD
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50236203
PNG
(CHEMBL4091910)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
Show InChI InChI=1S/C82H136N30O19S6/c1-10-42(8)61-77(130)109-57-38-137-132-33-52(107-69(122)51(30-44-18-12-11-13-19-44)97-58(114)31-95-64(117)46(21-15-25-92-80(85)86)101-78(131)62(43(9)113)112-75(57)128)70(123)99-47(22-16-26-93-81(87)88)65(118)104-53-34-133-136-37-56(74(127)111-61)105-66(119)48(23-17-27-94-82(89)90)100-71(124)55-36-135-134-35-54(106-68(121)50(29-40(4)5)103-72(53)125)73(126)102-49(28-39(2)3)67(120)98-45(20-14-24-91-79(83)84)63(116)96-32-59(115)110-60(41(6)7)76(129)108-55/h11-13,18-19,39-43,45-57,60-62,113H,10,14-17,20-38H2,1-9H3,(H,95,117)(H,96,116)(H,97,114)(H,98,120)(H,99,123)(H,100,124)(H,101,131)(H,102,126)(H,103,125)(H,104,118)(H,105,119)(H,106,121)(H,107,122)(H,108,129)(H,109,130)(H,110,115)(H,111,127)(H,112,128)(H4,83,84,91)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t42-,43+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62-/m0/s1
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n/an/a 558n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...


J Med Chem 60: 1916-1927 (2017)

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/an/an/a



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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50328677
PNG
(CHEMBL1255965)
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
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PC sid
UniChem

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Article
PubMed
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


Antimicrob Agents Chemother 52: 2239-41 (2008)


Article DOI: 10.1128/AAC.00009-08
BindingDB Entry DOI: 10.7270/Q2K35TWD
More data for this
Ligand-Target Pair
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