Compile Data Set for Download or QSAR

Found 577 hits of ic50 for UniProtKB: P15917   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Lethal factor (Bacillus anthracis)	BDBM8509 ((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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8513 ((2R)-5-[(aminiumylmethanimidoyl)amino]-2-[(4-fluor...) Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](CCCN=C(N)[NH3+])C(=O)NO |r,w:16.16| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8501 ((2R)-2-cyclohexyl-2-[(4-fluoro-3-methylbenzene)sul...) Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CCCCC1)C(=O)NO |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50236202 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8512 ((2R)-3-(2-aminiumylethoxy)-2-[(4-fluoro-3-methylbe...) Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](COCC[NH3+])C(=O)NO |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8502 ((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...) Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@@H](C(=O)NO)c1ccccc1 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8507 ((2R)-3-cyclopropyl-2-[(4-fluoro-3-methylbenzene)su...) Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](CC1CC1)C(=O)NO |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8503 ((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...) Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CCOCC1)C(=O)NO |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Lethal factor (Bacillus anthracis)	BDBM8511 ((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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8510 ((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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50236194 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8500 ((2R)-2-cyclopentyl-2-[(4-fluoro-3-methylbenzene)su...) Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CCCC1)C(=O)NO |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8508 ((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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8506 ((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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8505 ((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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8496 ((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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8514 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50236206 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50236208 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	92	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50070942 ((-)-Epigallocatechin gallate | (-)-Epigallocatechi...) Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r| Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	97	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2021.113877 BindingDB Entry DOI: 10.7270/Q2PK0M78
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50236204 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8495 ((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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8498 ((2R)-2-cyclopropyl-2-[(4-fluoro-3-methylbenzene)su...) Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CC1)C(=O)NO |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8504 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50236197 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8494 ((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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Lethal factor (Bacillus anthracis)	BDBM8479 ((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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	7.0	22
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
Lethal factor (Bacillus anthracis)	BDBM8499 ((2R)-2-cyclobutyl-2-[(4-fluoro-3-methylbenzene)sul...) Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CCC1)C(=O)NO |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8443 (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-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50236205 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	197	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50236199 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	205	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50236193 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	221	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50236202 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50236204 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8442 (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-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50236209 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	262	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8442 (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-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	265	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8476 ((2R)-2-[(4-fluorobenzene)sulfonamido]-N-hydroxy-3-...) Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NO |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	7.0	22
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
Lethal factor (Bacillus anthracis)	BDBM8441 (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-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	298	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50328675 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8497 ((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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8447 (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-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50236198 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8478 ((2R)-N-hydroxy-3-methyl-2-[(3-methylbenzene)sulfon...) Show SMILES CC(C)[C@@H](NS(=O)(=O)c1cccc(C)c1)C(=O)NO |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	7.0	22
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
Lethal factor (Bacillus anthracis)	BDBM50453861 (CHEMBL4207547) Show SMILES [H][C@](NC(=O)[C@H](CS)NC(=O)[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@@H](C)CC)([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	406	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2017.09.002 BindingDB Entry DOI: 10.7270/Q2HD7Z7S
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM8488 ((2R)-2-[(4-fluoronaphthalene-1-)sulfonamido]-N-hyd...) Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(F)c2ccccc12)C(=O)NO |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM8494 ((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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Lethal factor (Bacillus anthracis)	BDBM8439 (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-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50328676 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/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
Lethal factor (Bacillus anthracis)	BDBM50236203 (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 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	558	n/a	n/a	n/a	n/a	n/a	n/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

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