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Compile Data Set for Download or QSAR

Found 572 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=1/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-/s2
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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=1/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-/s2
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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=1/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-/s2
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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=1/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-/s2
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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)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
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=1/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-/s2
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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=1/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-/s2
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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=1/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-/s2
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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=1/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-/s2
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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=1/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-/s2
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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=1/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+/s2
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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=1/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+/s2
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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)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
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=1/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-/s2
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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=1/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+/s2
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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=1/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-/s2
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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=1/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+/s2
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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=1/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-/s2
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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=1/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-/s2
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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=1/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+/s2
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n/an/a 83n/an/an/an/an/an/a



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)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
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=1/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-/s2
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n/an/a 92n/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)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
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=1/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+/s2
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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)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
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=1/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-/s2
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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=1/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-/s2
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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=1/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=1/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-/s2
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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)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
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=1/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-/s2
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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=1/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-/s2
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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=1/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-/s2
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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=1/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-/s2
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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)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
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=1/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+/s2
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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)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
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=1/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-/s2
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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)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
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=1/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-/s2
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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)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
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=1/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+/s2
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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)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
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=1/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-/s2
PDB
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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)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
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=1/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-/s2
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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=1/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+/s2
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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=1/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-/s2
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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=1/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-/s2
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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)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
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=1/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-/s2
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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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50453861
PNG
(CHEMBL4207547)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C82H145N33O20S6/c1-8-41(6)60(75(132)112-56(38-141)73(130)115-61(42(7)116)76(133)105-48(77(134)135)23-16-28-98-82(92)93)114-72(129)55(37-140)108-65(122)47(22-15-27-97-81(90)91)104-70(127)54(36-139)111-74(131)59(40(4)5)113-58(118)32-99-62(119)44(19-12-24-94-78(84)85)101-63(120)45(20-13-25-95-79(86)87)102-68(125)51(33-136)109-66(123)49(29-39(2)3)106-71(128)53(35-138)107-64(121)46(21-14-26-96-80(88)89)103-69(126)52(34-137)110-67(124)50(100-57(117)31-83)30-43-17-10-9-11-18-43/h9-11,17-18,39-42,44-56,59-61,116,136-141H,8,12-16,19-38,83H2,1-7H3,(H,99,119)(H,100,117)(H,101,120)(H,102,125)(H,103,126)(H,104,127)(H,105,133)(H,106,128)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,131)(H,112,132)(H,113,118)(H,114,129)(H,115,130)(H,134,135)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H4,92,93,98)/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 406n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease using substrate containing CyPet and YPet linked by RRKKVYPYPMEGTIA sequence preincubated for...


Bioorg Med Chem 26: 1212-1219 (2018)

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=1/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-/s2
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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=1/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-/s2
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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=1/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+/s2
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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=1/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-/s2
PDB
MMDB

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UniProtKB/SwissProt
UniProtKB/TrEMBL

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DrugBank
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PC cid
PC sid
UniChem

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Article
PubMed
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)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
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=1/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-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
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