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Compile Data Set for Download or QSAR

Found 39 hits Enz. Inhib. hit(s) with all data for entry = 50033169   
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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329261
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...)
Show SMILES Cc1cc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C22H29F2N3O2/c1-14-10-17(7-8-19(14)23)13-25-9-5-4-6-20(22(28)27-29)26-18-11-15(2)21(24)16(3)12-18/h7-8,10-12,20,25-26,29H,4-6,9,13H2,1-3H3,(H,27,28)/t20-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340754
PNG
((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoroben...)
Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C22H28F2N2O2/c1-15-11-18(12-16(2)21(15)24)13-19(22(27)26-28)5-3-4-10-25-14-17-6-8-20(23)9-7-17/h6-9,11-12,19,25,28H,3-5,10,13-14H2,1-2H3,(H,26,27)/t19-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329265
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...)
Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C21H27F2N3O2/c1-14-11-18(12-15(2)20(14)23)25-19(21(27)26-28)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t19-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340755
PNG
((S)-2-(4-fluoro-3-methylbenzyl)-6-(4-fluorobenzyla...)
Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C21H26F2N2O2/c1-15-12-17(7-10-20(15)23)13-18(21(26)25-27)4-2-3-11-24-14-16-5-8-19(22)9-6-16/h5-10,12,18,24,27H,2-4,11,13-14H2,1H3,(H,25,26)/t18-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340756
PNG
((S)-6-(4-chlorobenzylamino)-2-(4-fluoro-3-methylbe...)
Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C21H26ClFN2O2/c1-15-12-17(7-10-20(15)23)13-18(21(26)25-27)4-2-3-11-24-14-16-5-8-19(22)9-6-16/h5-10,12,18,24,27H,2-4,11,13-14H2,1H3,(H,25,26)/t18-/m0/s1
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0.360n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340757
PNG
((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoro-3-...)
Show SMILES Cc1cc(CNCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C23H30F2N2O2/c1-15-10-18(7-8-21(15)24)14-26-9-5-4-6-20(23(28)27-29)13-19-11-16(2)22(25)17(3)12-19/h7-8,10-12,20,26,29H,4-6,9,13-14H2,1-3H3,(H,27,28)/t20-/m0/s1
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0.390n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340758
PNG
((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
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0.580n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340759
PNG
((R)-6-(4-fluoro-3-methylbenzylamino)-2-(4-fluoro-3...)
Show SMILES Cc1cc(CNCCCC[C@@H](Nc2ccc(F)c(C)c2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C21H27F2N3O2/c1-14-11-16(6-8-18(14)22)13-24-10-4-3-5-20(21(27)26-28)25-17-7-9-19(23)15(2)12-17/h6-9,11-12,20,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t20-/m1/s1
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0.620n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340760
PNG
((R)-6-(4-chlorobenzylamino)-2-(4-fluoro-3-methylph...)
Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C20H25ClFN3O2/c1-14-12-17(9-10-18(14)22)24-19(20(26)25-27)4-2-3-11-23-13-15-5-7-16(21)8-6-15/h5-10,12,19,23-24,27H,2-4,11,13H2,1H3,(H,25,26)/t19-/m1/s1
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0.680n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340761
PNG
((S)-6-(4-chlorobenzylamino)-2-(4-fluoro-3,5-dimeth...)
Show SMILES Cc1cc(C[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C22H28ClFN2O2/c1-15-11-18(12-16(2)21(15)24)13-19(22(27)26-28)5-3-4-10-25-14-17-6-8-20(23)9-7-17/h6-9,11-12,19,25,28H,3-5,10,13-14H2,1-2H3,(H,26,27)/t19-/m0/s1
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0.710n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340762
PNG
((R)-6-(4-chlorobenzylamino)-2-(4-fluoro-3-methylph...)
Show SMILES Cc1cc(O[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C20H24ClFN2O3/c1-14-12-17(9-10-18(14)22)27-19(20(25)24-26)4-2-3-11-23-13-15-5-7-16(21)8-6-15/h5-10,12,19,23,26H,2-4,11,13H2,1H3,(H,24,25)/t19-/m1/s1
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0.75n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340763
PNG
((R)-2-(4-fluoro-3-methylphenylamino)-6-(4-fluorobe...)
Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C20H25F2N3O2/c1-14-12-17(9-10-18(14)22)24-19(20(26)25-27)4-2-3-11-23-13-15-5-7-16(21)8-6-15/h5-10,12,19,23-24,27H,2-4,11,13H2,1H3,(H,25,26)/t19-/m1/s1
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0.810n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340764
PNG
((S)-2-((R)-2-(4-fluoro-3-methylphenyl)-2-methoxyet...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)c(C)c1 |r|
Show InChI InChI=1S/C23H30F2N2O3/c1-16-13-18(8-11-21(16)25)22(30-2)14-19(23(28)27-29)5-3-4-12-26-15-17-6-9-20(24)10-7-17/h6-11,13,19,22,26,29H,3-5,12,14-15H2,1-2H3,(H,27,28)/t19-,22+/m0/s1
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0.930n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329266
PNG
((R)-6-(4-chlorobenzylamino)-2-(4-fluoro-3,5-dimeth...)
Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C21H27ClFN3O2/c1-14-11-18(12-15(2)20(14)23)25-19(21(27)26-28)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24-25,28H,3-5,10,13H2,1-2H3,(H,26,27)/t19-/m1/s1
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1n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340765
PNG
((S)-6-(4-fluorophenethylamino)-2-((R)-2-(4-fluorop...)
Show SMILES CO[C@H](C[C@H](CCCCNCCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H30F2N2O3/c1-30-22(18-7-11-21(25)12-8-18)16-19(23(28)27-29)4-2-3-14-26-15-13-17-5-9-20(24)10-6-17/h5-12,19,22,26,29H,2-4,13-16H2,1H3,(H,27,28)/t19-,22+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340766
PNG
((R)-2-(4-fluoro-3-methylphenoxy)-6-(4-fluorobenzyl...)
Show SMILES Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C20H24F2N2O3/c1-14-12-17(9-10-18(14)22)27-19(20(25)24-26)4-2-3-11-23-13-15-5-7-16(21)8-6-15/h5-10,12,19,23,26H,2-4,11,13H2,1H3,(H,24,25)/t19-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340767
PNG
((S)-6-(4-chlorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(Cl)cc1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H28ClFN2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340768
PNG
((R)-2-(4-fluoro-3,5-dimethylphenoxy)-6-(4-fluorobe...)
Show SMILES Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C21H26F2N2O3/c1-14-11-18(12-15(2)20(14)23)28-19(21(26)25-27)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24,27H,3-5,10,13H2,1-2H3,(H,25,26)/t19-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340769
PNG
((S)-2-(4-fluoro-3-methylbenzyl)-6-(4-fluoro-3-meth...)
Show SMILES Cc1cc(CNCCCC[C@@H](Cc2ccc(F)c(C)c2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C22H28F2N2O2/c1-15-11-17(6-8-20(15)23)13-19(22(27)26-28)5-3-4-10-25-14-18-7-9-21(24)16(2)12-18/h6-9,11-12,19,25,28H,3-5,10,13-14H2,1-2H3,(H,26,27)/t19-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340770
PNG
((S)-6-(4-fluoro-3-methylbenzylamino)-2-((R)-2-(4-f...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)c(C)c1 |r|
Show InChI InChI=1S/C24H32F2N2O3/c1-16-12-18(7-9-21(16)25)15-27-11-5-4-6-20(24(29)28-30)14-23(31-3)19-8-10-22(26)17(2)13-19/h7-10,12-13,20,23,27,30H,4-6,11,14-15H2,1-3H3,(H,28,29)/t20-,23+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340771
PNG
((S)-6-(4-chlorobenzylamino)-2-((R)-2-(4-fluoro-3-m...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(Cl)cc1)C(=O)NO)c1ccc(F)c(C)c1 |r|
Show InChI InChI=1S/C23H30ClFN2O3/c1-16-13-18(8-11-21(16)25)22(30-2)14-19(23(28)27-29)5-3-4-12-26-15-17-6-9-20(24)10-7-17/h6-11,13,19,22,26,29H,3-5,12,14-15H2,1-2H3,(H,27,28)/t19-,22+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340772
PNG
((S)-6-(4-fluoro-3-methylbenzylamino)-2-((R)-2-(4-f...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H30F2N2O3/c1-16-13-17(6-11-21(16)25)15-26-12-4-3-5-19(23(28)27-29)14-22(30-2)18-7-9-20(24)10-8-18/h6-11,13,19,22,26,29H,3-5,12,14-15H2,1-2H3,(H,27,28)/t19-,22+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340785
PNG
((R)-6-(4-chlorobenzylamino)-2-(4-fluoro-3,5-dimeth...)
Show SMILES Cc1cc(O[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C21H26ClFN2O3/c1-14-11-18(12-15(2)20(14)23)28-19(21(26)25-27)5-3-4-10-24-13-16-6-8-17(22)9-7-16/h6-9,11-12,19,24,27H,3-5,10,13H2,1-2H3,(H,25,26)/t19-/m1/s1
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2n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329272
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...)
Show SMILES Cc1cc(N[C@H](CCCCNCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C22H29F2N3O2/c1-15-13-19(14-16(2)21(15)24)26-20(22(28)27-29)5-3-4-11-25-12-10-17-6-8-18(23)9-7-17/h6-9,13-14,20,25-26,29H,3-5,10-12H2,1-2H3,(H,27,28)/t20-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329273
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(3-(4-f...)
Show SMILES Cc1cc(N[C@H](CCCCNCCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C23H31F2N3O2/c1-16-14-20(15-17(2)22(16)25)27-21(23(29)28-30)7-3-4-12-26-13-5-6-18-8-10-19(24)11-9-18/h8-11,14-15,21,26-27,30H,3-7,12-13H2,1-2H3,(H,28,29)/t21-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340773
PNG
((R)-2-(4-fluoro-3,5-dimethylphenoxy)-6-(4-fluoro-3...)
Show SMILES Cc1cc(CNCCCC[C@@H](Oc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C22H28F2N2O3/c1-14-10-17(7-8-19(14)23)13-25-9-5-4-6-20(22(27)26-28)29-18-11-15(2)21(24)16(3)12-18/h7-8,10-12,20,25,28H,4-6,9,13H2,1-3H3,(H,26,27)/t20-/m1/s1
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2.40n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340774
PNG
((R)-6-(4-fluoro-3-methylbenzylamino)-2-(4-fluoro-3...)
Show SMILES Cc1cc(CNCCCC[C@@H](Oc2ccc(F)c(C)c2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C21H26F2N2O3/c1-14-11-16(6-8-18(14)22)13-24-10-4-3-5-20(21(26)25-27)28-17-7-9-19(23)15(2)12-17/h6-9,11-12,20,24,27H,3-5,10,13H2,1-2H3,(H,25,26)/t20-/m1/s1
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3n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340782
PNG
((R)-2-(4-fluoro-3,5-dimethylphenoxy)-7-(4-fluorobe...)
Show SMILES Cc1cc(O[C@H](CCCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C22H28F2N2O3/c1-15-12-19(13-16(2)21(15)24)29-20(22(27)26-28)6-4-3-5-11-25-14-17-7-9-18(23)10-8-17/h7-10,12-13,20,25,28H,3-6,11,14H2,1-2H3,(H,26,27)/t20-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340781
PNG
((R)-2-(4-fluoro-3,5-dimethylphenoxy)-7-(4-fluoroph...)
Show SMILES Cc1cc(O[C@H](CCCCCNCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C23H30F2N2O3/c1-16-14-20(15-17(2)22(16)25)30-21(23(28)27-29)6-4-3-5-12-26-13-11-18-7-9-19(24)10-8-18/h7-10,14-15,21,26,29H,3-6,11-13H2,1-2H3,(H,27,28)/t21-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340786
PNG
((R)-2-(3-chloro-4-fluorophenylamino)-6-(4-fluorobe...)
Show SMILES ONC(=O)[C@@H](CCCCNCc1ccc(F)cc1)Nc1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1S/C19H22ClF2N3O2/c20-16-11-15(8-9-17(16)22)24-18(19(26)25-27)3-1-2-10-23-12-13-4-6-14(21)7-5-13/h4-9,11,18,23-24,27H,1-3,10,12H2,(H,25,26)/t18-/m1/s1
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3.80n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340775
PNG
((R)-2-(4-fluoro-3,5-dimethylphenoxy)-6-(4-fluoroph...)
Show SMILES Cc1cc(O[C@H](CCCCNCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C22H28F2N2O3/c1-15-13-19(14-16(2)21(15)24)29-20(22(27)26-28)5-3-4-11-25-12-10-17-6-8-18(23)9-7-17/h6-9,13-14,20,25,28H,3-5,10-12H2,1-2H3,(H,26,27)/t20-/m1/s1
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4.60n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340784
PNG
((S)-7-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H30F2N2O3/c1-30-22(18-8-12-21(25)13-9-18)15-19(23(28)27-29)5-3-2-4-14-26-16-17-6-10-20(24)11-7-17/h6-13,19,22,26,29H,2-5,14-16H2,1H3,(H,27,28)/t19-,22+/m0/s1
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4.60n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340783
PNG
((S)-7-(4-fluorophenethylamino)-2-((R)-2-(4-fluorop...)
Show SMILES CO[C@H](C[C@H](CCCCCNCCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O3/c1-31-23(19-8-12-22(26)13-9-19)17-20(24(29)28-30)5-3-2-4-15-27-16-14-18-6-10-21(25)11-7-18/h6-13,20,23,27,30H,2-5,14-17H2,1H3,(H,28,29)/t20-,23+/m0/s1
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5n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340776
PNG
((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluorophe...)
Show SMILES Cc1cc(C[C@H](CCCCNCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C23H30F2N2O2/c1-16-13-19(14-17(2)22(16)25)15-20(23(28)27-29)5-3-4-11-26-12-10-18-6-8-21(24)9-7-18/h6-9,13-14,20,26,29H,3-5,10-12,15H2,1-2H3,(H,27,28)/t20-/m0/s1
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9.5n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329285
PNG
((2S,4R)-2-(2-((3-(4-fluoro-3-methylphenyl)propyl)(...)
Show SMILES CO[C@H](C[C@H](CCN(C)CCCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O3/c1-17-15-18(6-11-22(17)26)5-4-13-28(2)14-12-20(24(29)27-30)16-23(31-3)19-7-9-21(25)10-8-19/h6-11,15,20,23,30H,4-5,12-14,16H2,1-3H3,(H,27,29)/t20-,23+/m0/s1
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11n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340777
PNG
((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoro-3-...)
Show SMILES Cc1cc(COCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C23H29F2NO3/c1-15-10-18(7-8-21(15)24)14-29-9-5-4-6-20(23(27)26-28)13-19-11-16(2)22(25)17(3)12-19/h7-8,10-12,20,28H,4-6,9,13-14H2,1-3H3,(H,26,27)/t20-/m0/s1
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25n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340778
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(4-fluo...)
Show SMILES Cc1cc(COCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C22H28F2N2O3/c1-14-10-17(7-8-19(14)23)13-29-9-5-4-6-20(22(27)26-28)25-18-11-15(2)21(24)16(3)12-18/h7-8,10-12,20,25,28H,4-6,9,13H2,1-3H3,(H,26,27)/t20-/m1/s1
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30.4n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340779
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-8-(4-fluo...)
Show SMILES Cc1cc(CCCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C23H30F2N2O2/c1-15-12-18(10-11-20(15)24)8-6-4-5-7-9-21(23(28)27-29)26-19-13-16(2)22(25)17(3)14-19/h10-14,21,26,29H,4-9H2,1-3H3,(H,27,28)/t21-/m1/s1
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273n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340780
PNG
((S)-2-(4-fluoro-3,5-dimethylbenzyl)-8-(4-fluoro-3-...)
Show SMILES Cc1cc(CCCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F |r|
Show InChI InChI=1S/C24H31F2NO2/c1-16-12-19(10-11-22(16)25)8-6-4-5-7-9-21(24(28)27-29)15-20-13-17(2)23(26)18(3)14-20/h10-14,21,29H,4-9,15H2,1-3H3,(H,27,28)/t21-/m0/s1
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577n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair