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Compile Data Set for Download or QSAR

Found 21 hits of Enz. Inhib. data with enzyme = 'Anthrax Lethal Factor (LF)' and Substrate = 'fluorogenic LF protease substrate III'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM11976
PNG
(5-chloro-2-(5-{[(4E)-3,8-dioxo-5,16-dithia-2,7-dia...)
Show SMILES OC(=O)c1cc(Cl)ccc1-c1ccc(\C=c2\sc3nc(=O)c4c5CCCCc5sc4n3c2=O)o1
Show InChI InChI=1S/C24H15ClN2O5S2/c25-11-5-7-13(15(9-11)23(30)31)16-8-6-12(32-16)10-18-21(29)27-22-19(20(28)26-24(27)34-18)14-3-1-2-4-17(14)33-22/h5-10H,1-4H2,(H,30,31)/b18-10+
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UniChem
Article
PubMed
800 -8.37 1.10E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11983
PNG
(3-(4-chlorophenyl)-1-{4-[(5-ethyl-1,3,4-thiadiazol...)
Show SMILES CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)s1
Show InChI InChI=1S/C17H16ClN5O3S2/c1-2-15-21-22-17(27-15)23-28(25,26)14-9-7-13(8-10-14)20-16(24)19-12-5-3-11(18)4-6-12/h3-10H,2H2,1H3,(H,22,23)(H2,19,20,24)
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PubMed
900 -8.30 4.80E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11996
PNG
(2-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetic ac...)
Show SMILES Cc1ccc(C)n1-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)13-7-5-12(6-8-13)9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
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PubMed
900 -8.30 7.60E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11989
PNG
(2-chloro-5-[(4Z)-3-methyl-5-oxo-4-{[4-(propan-2-yl...)
Show SMILES CC(C)c1ccc(C=c2c(=C)[nH]n(-c3ccc(Cl)c(c3)C(O)=O)c2=O)cc1
Show InChI InChI=1S/C21H19ClN2O3/c1-12(2)15-6-4-14(5-7-15)10-17-13(3)23-24(20(17)25)16-8-9-19(22)18(11-16)21(26)27/h4-12,23H,3H2,1-2H3,(H,26,27)
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900 -8.30 8.20E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11980
PNG
((5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfan...)
Show SMILES Oc1ccc(C=C2NC(=S)NC2=O)c(O)c1
Show InChI InChI=1S/C10H8N2O3S/c13-6-2-1-5(8(14)4-6)3-7-9(15)12-10(16)11-7/h1-4,13-14H,(H2,11,12,15,16)
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1.10E+3 -8.18 3.70E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11985
PNG
(4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-hydroxybenzoic a...)
Show SMILES Cc1ccc(C)n1-c1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-11(13(16)17)12(15)7-10/h3-7,15H,1-2H3,(H,16,17)
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PubMed
1.50E+3 -7.99 3.80E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11977
PNG
(5-bromo-2-(5-{[(4Z)-1-(3-carboxyphenyl)-5-oxo-3-(t...)
Show SMILES OC(=O)c1cccc(c1)N1N=C(\C(=C\c2ccc(o2)-c2ccc(Br)cc2C(O)=O)C1=O)C(F)(F)F
Show InChI InChI=1S/C23H12BrF3N2O6/c24-12-4-6-15(16(9-12)22(33)34)18-7-5-14(35-18)10-17-19(23(25,26)27)28-29(20(17)30)13-3-1-2-11(8-13)21(31)32/h1-10H,(H,31,32)(H,33,34)/b17-10-
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1.60E+3 -7.95 1.80E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11994
PNG
(2-{[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]sulfanyl...)
Show SMILES Cc1ccc(C)n1-c1ccc(SCC(O)=O)cc1
Show InChI InChI=1S/C14H15NO2S/c1-10-3-4-11(2)15(10)12-5-7-13(8-6-12)18-9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
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1.60E+3 -7.95 2.90E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11991
PNG
(8-{N-[4-(2,3-dihydro-1,3-thiazol-2-ylsulfamoyl)phe...)
Show SMILES OC(=O)c1cc2COCOc2c(C=Nc2ccc(cc2)S(=O)(=O)NC2SCC=N2)c1
Show InChI InChI=1S/C19H17N3O6S2/c23-18(24)12-7-13(17-14(8-12)10-27-11-28-17)9-21-15-1-3-16(4-2-15)30(25,26)22-19-20-5-6-29-19/h1-5,7-9,19,22H,6,10-11H2,(H,23,24)
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1.80E+3 -7.88 8.70E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11993
PNG
(2-chloro-5-[(4Z)-4-{[5-(4-chlorophenyl)furan-2-yl]...)
Show SMILES OC(=O)c1cc(ccc1Cl)-n1[nH]c(=C)c(=Cc2ccc(o2)-c2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C22H14Cl2N2O4/c1-12-17(11-16-7-9-20(30-16)13-2-4-14(23)5-3-13)21(27)26(25-12)15-6-8-19(24)18(10-15)22(28)29/h2-11,25H,1H2,(H,28,29)
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PubMed
2.10E+3 -7.79 1.00E+4n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11979
PNG
(5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...)
Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O
Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)
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PubMed
2.40E+3 -7.71 2.90E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11984
PNG
(2-chloro-4-{5-[N-(3-cyano-4,5,6,7-tetrahydro-1-ben...)
Show SMILES OC(=O)c1ccc(cc1Cl)-c1ccc(\C=N/c2sc3CCCCc3c2C#N)o1
Show InChI InChI=1S/C21H15ClN2O3S/c22-17-9-12(5-7-15(17)21(25)26)18-8-6-13(27-18)11-24-20-16(10-23)14-3-1-2-4-19(14)28-20/h5-9,11H,1-4H2,(H,25,26)/b24-11-
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2.40E+3 -7.71 5.20E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11981
PNG
(2-chloro-5-{[(4Z)-4-{[4-(methylsulfanyl)phenyl]met...)
Show SMILES CSc1ccc(\C=C2/N=C(N(NS(=O)(=O)c3ccc(Cl)c(c3)C(O)=O)C2=O)c2ccccc2)cc1
Show InChI InChI=1S/C24H18ClN3O5S2/c1-34-17-9-7-15(8-10-17)13-21-23(29)28(22(26-21)16-5-3-2-4-6-16)27-35(32,33)18-11-12-20(25)19(14-18)24(30)31/h2-14,27H,1H3,(H,30,31)/b21-13-
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2.50E+3 -7.69 3.30E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11978
PNG
((1E,6E)-4-(1,3-dithian-2-ylidene)-1,7-bis(furan-2-...)
Show SMILES O=C(\C=C\c1ccco1)C(C(=O)\C=C\c1ccco1)=C1SCCCS1
Show InChI InChI=1S/C19H16O4S2/c20-16(8-6-14-4-1-10-22-14)18(19-24-12-3-13-25-19)17(21)9-7-15-5-2-11-23-15/h1-2,4-11H,3,12-13H2/b8-6+,9-7+
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2.70E+3 -7.64 3.20E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11982
PNG
(2-{[(2-amino-2-carboxyethyl)sulfanyl]methyl}-5-phe...)
Show SMILES NC(CSCc1oc(cc1C(O)=O)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C15H15NO5S/c16-11(15(19)20)7-22-8-13-10(14(17)18)6-12(21-13)9-4-2-1-3-5-9/h1-6,11H,7-8,16H2,(H,17,18)(H,19,20)
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2.90E+3 -7.60 4.10E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11987
PNG
(2-hydroxy-5-(5-{[(5Z)-2-imino-4-oxo-3-(1,3-thiazol...)
Show SMILES OC(=O)c1cc(ccc1O)-c1ccc(\C=C2/SC(=N)N(C2=O)c2nccs2)o1
Show InChI InChI=1S/C18H11N3O5S2/c19-17-21(18-20-5-6-27-18)15(23)14(28-17)8-10-2-4-13(26-10)9-1-3-12(22)11(7-9)16(24)25/h1-8,19,22H,(H,24,25)/b14-8-,19-17?
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PubMed
3.10E+3 -7.56 4.20E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11986
PNG
(3-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4...)
Show SMILES COc1ccc(\C=C2\SC(=S)N(CCC(O)=O)C2=O)cc1Br
Show InChI InChI=1S/C14H12BrNO4S2/c1-20-10-3-2-8(6-9(10)15)7-11-13(19)16(14(21)22-11)5-4-12(17)18/h2-3,6-7H,4-5H2,1H3,(H,17,18)/b11-7+
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PubMed
3.30E+3 -7.52 4.70E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11988
PNG
((5Z)-5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfophen...)
Show SMILES OC(=O)c1cc(Nc2nc3ccccc3s2)n(n1)-c1ccc(cc1)S(O)(=O)=O
Show InChI InChI=1S/C17H12N4O5S2/c22-16(23)13-9-15(19-17-18-12-3-1-2-4-14(12)27-17)21(20-13)10-5-7-11(8-6-10)28(24,25)26/h1-9H,(H,18,19)(H,22,23)(H,24,25,26)
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4.20E+3 -7.38 9.20E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11990
PNG
(4-(5-{[(3E)-5-cyano-2-hydroxy-4-methyl-6-oxo-3,6-d...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(C=c2c(=O)[nH]c(O)c(C#N)c2=C)o1
Show InChI InChI=1S/C18H13N3O5S/c1-10-14(17(22)21-18(23)15(10)9-19)8-12-4-7-16(26-12)11-2-5-13(6-3-11)27(20,24)25/h2-8,23H,1H2,(H,21,22)(H2,20,24,25)
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PubMed
5.40E+3 -7.23 1.08E+4n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11995
PNG
(2-chloro-5-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic ac...)
Show SMILES Cc1ccc(C)n1-c1ccc(Cl)c(c1)C(O)=O
Show InChI InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17)
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PubMed
5.60E+3 -7.21 6.80E+3n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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


(Bacillus anthracis)
BDBM11992
PNG
(3-(5-{[(4Z)-1-(3-chlorophenyl)-3,5-dioxopyrazolidi...)
Show SMILES OC(=O)c1cccc(c1)-c1ccc(C=C2C(=O)NN(C2=O)c2cccc(Cl)c2)o1
Show InChI InChI=1S/C21H13ClN2O5/c22-14-5-2-6-15(10-14)24-20(26)17(19(25)23-24)11-16-7-8-18(29-16)12-3-1-4-13(9-12)21(27)28/h1-11H,(H,23,25)(H,27,28)
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PubMed
7.20E+3 -7.06 1.39E+4n/an/an/an/a7.227



Montana State University



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


J Med Chem 49: 5232-44 (2006)


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