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Compile Data Set for Download or QSAR

Found 365 hits with Last Name = 'margosiak' and Initial = 's'   
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)
BDBM50379543
PNG
(CHEMBL2012752)
Show SMILES CC[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22+/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
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 by FRET assay


Bioorg Med Chem Lett 20: 6850-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.058
BindingDB Entry DOI: 10.7270/Q2222V01
More data for this
Ligand-Target Pair
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)
BDBM50379542
PNG
(CHEMBL2012753)
Show SMILES CC[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
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)
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 N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379536
PNG
(CHEMBL2012836)
Show SMILES CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H31F2N3O2/c1-4-20(17-8-10-18(24)11-9-17)26-12-6-5-7-21(23(29)28-30)27-19-13-15(2)22(25)16(3)14-19/h8-11,13-14,20-21,26-27,30H,4-7,12H2,1-3H3,(H,28,29)/t20?,21-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379541
PNG
(CHEMBL2012832)
Show SMILES CC(C)C[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H36F2N2O2/c1-17(2)13-24(21-8-10-23(27)11-9-21)29-12-6-5-7-22(26(31)30-32)16-20-14-18(3)25(28)19(4)15-20/h8-11,14-15,17,22,24,29,32H,5-7,12-13,16H2,1-4H3,(H,30,31)/t22-,24+/m0/s1
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0.230n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
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 by FRET assay


Bioorg Med Chem Lett 20: 6850-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.058
BindingDB Entry DOI: 10.7270/Q2222V01
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 N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
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
Casein kinase II alpha


(Homo sapiens (Human))
BDBM50214466
PNG
(CHEMBL398149 | N-(3-(8-cyano-4-(cyclopropylamino)p...)
Show SMILES CC(=O)Nc1cccc(Nc2nc(NC3CC3)n3ncc(C#N)c3n2)c1
Show InChI InChI=1S/C17H16N8O/c1-10(26)20-13-3-2-4-14(7-13)21-16-23-15-11(8-18)9-19-25(15)17(24-16)22-12-5-6-12/h2-4,7,9,12H,5-6H2,1H3,(H,20,26)(H2,21,22,23,24)
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antibodypedia
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0.260n/an/an/an/an/an/an/an/a



Polaris Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CK2 alpha


Bioorg Med Chem Lett 17: 4191-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.041
BindingDB Entry DOI: 10.7270/Q23778D9
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379533
PNG
(CHEMBL2012838)
Show SMILES CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O3/c1-3-22(17-7-11-20(25)12-8-17)27-15-5-4-6-19(24(29)28-30)16-23(31-2)18-9-13-21(26)14-10-18/h7-14,19,22-23,27,30H,3-6,15-16H2,1-2H3,(H,28,29)/t19-,22?,23+/m0/s1
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0.270n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329270
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-N-hydroxy...)
Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(cc2)[N+]([O-])=O)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C21H27FN4O4/c1-14-11-17(12-15(2)20(14)22)24-19(21(27)25-28)5-3-4-10-23-13-16-6-8-18(9-7-16)26(29)30/h6-9,11-12,19,23-24,28H,3-5,10,13H2,1-2H3,(H,25,27)/t19-/m1/s1
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0.300n/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 by FRET assay


Bioorg Med Chem Lett 20: 6850-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.058
BindingDB Entry DOI: 10.7270/Q2222V01
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379540
PNG
(CHEMBL2012750)
Show SMILES C[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H30F2N2O2/c1-15-12-18(13-16(2)22(15)25)14-20(23(28)27-29)6-4-5-11-26-17(3)19-7-9-21(24)10-8-19/h7-10,12-13,17,20,26,29H,4-6,11,14H2,1-3H3,(H,27,28)/t17-,20+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379535
PNG
(CHEMBL2010824)
Show SMILES CCC(NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22?/m0/s1
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0.310n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Casein kinase II alpha


(Homo sapiens (Human))
BDBM50214473
PNG
(CHEMBL230354 | N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZO...)
Show SMILES CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n3ncc(C#N)c3n2)c1
Show InChI InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)
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0.350n/an/an/an/an/an/an/an/a



Polaris Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CK2 alpha


Bioorg Med Chem Lett 17: 4191-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.041
BindingDB Entry DOI: 10.7270/Q23778D9
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)
BDBM50329267
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-N-hydroxy...)
Show SMILES Cc1ccc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)cc1 |r|
Show InChI InChI=1S/C22H30FN3O2/c1-15-7-9-18(10-8-15)14-24-11-5-4-6-20(22(27)26-28)25-19-12-16(2)21(23)17(3)13-19/h7-10,12-13,20,24-25,28H,4-6,11,14H2,1-3H3,(H,26,27)/t20-/m1/s1
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0.410n/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 by FRET assay


Bioorg Med Chem Lett 20: 6850-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.058
BindingDB Entry DOI: 10.7270/Q2222V01
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329268
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-N-hydroxy...)
Show SMILES COc1ccc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)cc1 |r|
Show InChI InChI=1S/C22H30FN3O3/c1-15-12-18(13-16(2)21(15)23)25-20(22(27)26-28)6-4-5-11-24-14-17-7-9-19(29-3)10-8-17/h7-10,12-13,20,24-25,28H,4-6,11,14H2,1-3H3,(H,26,27)/t20-/m1/s1
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0.440n/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 by FRET assay


Bioorg Med Chem Lett 20: 6850-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.058
BindingDB Entry DOI: 10.7270/Q2222V01
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329269
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-N-hydroxy...)
Show SMILES Cc1cc(N[C@H](CCCCNCc2ccc(cc2)C(F)(F)F)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C22H27F4N3O2/c1-14-11-18(12-15(2)20(14)23)28-19(21(30)29-31)5-3-4-10-27-13-16-6-8-17(9-7-16)22(24,25)26/h6-9,11-12,19,27-28,31H,3-5,10,13H2,1-2H3,(H,29,30)/t19-/m1/s1
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0.470n/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 by FRET assay


Bioorg Med Chem Lett 20: 6850-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.058
BindingDB Entry DOI: 10.7270/Q2222V01
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379544
PNG
(CHEMBL2012751)
Show SMILES C[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H30F2N2O2/c1-15-12-18(13-16(2)22(15)25)14-20(23(28)27-29)6-4-5-11-26-17(3)19-7-9-21(24)10-8-19/h7-10,12-13,17,20,26,29H,4-6,11,14H2,1-3H3,(H,27,28)/t17-,20-/m0/s1
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0.490n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
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 N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)
BDBM50379539
PNG
(CHEMBL2012834)
Show SMILES Cc1cc(C[C@H](CCCCN[C@H](Cc2ccccc2)c2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C29H34F2N2O2/c1-20-16-23(17-21(2)28(20)31)18-25(29(34)33-35)10-6-7-15-32-27(19-22-8-4-3-5-9-22)24-11-13-26(30)14-12-24/h3-5,8-9,11-14,16-17,25,27,32,35H,6-7,10,15,18-19H2,1-2H3,(H,33,34)/t25-,27+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
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)
BDBM50329263
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(2-fluo...)
Show SMILES Cc1cc(N[C@H](CCCCNCc2ccccc2F)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C21H27F2N3O2/c1-14-11-17(12-15(2)20(14)23)25-19(21(27)26-28)9-5-6-10-24-13-16-7-3-4-8-18(16)22/h3-4,7-8,11-12,19,24-25,28H,5-6,9-10,13H2,1-2H3,(H,26,27)/t19-/m1/s1
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0.690n/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 by FRET assay


Bioorg Med Chem Lett 20: 6850-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.058
BindingDB Entry DOI: 10.7270/Q2222V01
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
Casein Kinase II


(Zea mays (Maize))
BDBM50374656
PNG
(CHEMBL401544)
Show SMILES O=C(N1CCNCC1)c1cccc(Nc2nc3Nc4cccc(NC(=O)CCCCc5cnn2c5n3)c4)c1
Show InChI InChI=1S/C27H29N9O2/c37-23-10-2-1-5-19-17-29-36-24(19)33-26(31-22-9-4-8-21(16-22)30-23)34-27(36)32-20-7-3-6-18(15-20)25(38)35-13-11-28-12-14-35/h3-4,6-9,15-17,28H,1-2,5,10-14H2,(H,30,37)(H2,31,32,33,34)
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0.800n/an/an/an/an/an/an/an/a



Polaris Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of corn CK2


Bioorg Med Chem Lett 18: 619-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.074
BindingDB Entry DOI: 10.7270/Q2KD1ZRV
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)
BDBM50329264
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(3-fluo...)
Show SMILES Cc1cc(N[C@H](CCCCNCc2cccc(F)c2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C21H27F2N3O2/c1-14-10-18(11-15(2)20(14)23)25-19(21(27)26-28)8-3-4-9-24-13-16-6-5-7-17(22)12-16/h5-7,10-12,19,24-25,28H,3-4,8-9,13H2,1-2H3,(H,26,27)/t19-/m1/s1
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0.850n/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 by FRET assay


Bioorg Med Chem Lett 20: 6850-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.058
BindingDB Entry DOI: 10.7270/Q2222V01
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)
BDBM50379534
PNG
(CHEMBL2012837)
Show SMILES CCC(NCCCC[C@@H](Oc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H30F2N2O3/c1-4-20(17-8-10-18(24)11-9-17)26-12-6-5-7-21(23(28)27-29)30-19-13-15(2)22(25)16(3)14-19/h8-11,13-14,20-21,26,29H,4-7,12H2,1-3H3,(H,27,28)/t20?,21-/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 N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
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)
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)
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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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 by FRET assay


Bioorg Med Chem Lett 20: 6850-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.058
BindingDB Entry DOI: 10.7270/Q2222V01
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)
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 N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
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)
BDBM50379538
PNG
(CHEMBL2012833)
Show SMILES CC(C)C[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H36F2N2O2/c1-17(2)13-24(21-8-10-23(27)11-9-21)29-12-6-5-7-22(26(31)30-32)16-20-14-18(3)25(28)19(4)15-20/h8-11,14-15,17,22,24,29,32H,5-7,12-13,16H2,1-4H3,(H,30,31)/t22-,24-/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 N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
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)
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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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 by FRET assay


Bioorg Med Chem Lett 20: 6850-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.058
BindingDB Entry DOI: 10.7270/Q2222V01
More data for this
Ligand-Target Pair
Casein Kinase II


(Zea mays (Maize))
BDBM50374653
PNG
(CHEMBL271020)
Show SMILES CN1CCN(CC1)C(=O)c1cccc(Nc2nc3Nc4cccc(NC(=O)CCCCc5cnn2c5n3)c4)c1
Show InChI InChI=1S/C28H31N9O2/c1-35-12-14-36(15-13-35)26(39)19-7-4-8-21(16-19)32-28-34-27-31-23-10-5-9-22(17-23)30-24(38)11-3-2-6-20-18-29-37(28)25(20)33-27/h4-5,7-10,16-18H,2-3,6,11-15H2,1H3,(H,30,38)(H2,31,32,33,34)
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1.30n/an/an/an/an/an/an/an/a



Polaris Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of corn CK2


Bioorg Med Chem Lett 18: 619-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.074
BindingDB Entry DOI: 10.7270/Q2KD1ZRV
More data for this
Ligand-Target Pair
Casein Kinase II


(Zea mays (Maize))
BDBM50374654
PNG
(CHEMBL271645)
Show SMILES CN(C1CCN(C)CC1)C(=O)c1cccc(Nc2nc3Nc4cccc(NC(=O)CCCCc5cnn2c5n3)c4)c1
Show InChI InChI=1S/C30H35N9O2/c1-37-15-13-25(14-16-37)38(2)28(41)20-8-5-9-22(17-20)34-30-36-29-33-24-11-6-10-23(18-24)32-26(40)12-4-3-7-21-19-31-39(30)27(21)35-29/h5-6,8-11,17-19,25H,3-4,7,12-16H2,1-2H3,(H,32,40)(H2,33,34,35,36)
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1.40n/an/an/an/an/an/an/an/a



Polaris Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of corn CK2


Bioorg Med Chem Lett 18: 619-23 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.074
BindingDB Entry DOI: 10.7270/Q2KD1ZRV
More data for this
Ligand-Target Pair
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