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PubMed code 26492514

Compile data set for download or QSAR
Found 56 hits of Enzyme Inhibition Constant Data   
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)
BDBM8494
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES C[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=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
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n/an/a 500n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133313
PNG
(CHEMBL3634968)
Show SMILES Cl.C[C@@H](N(CCCCCCN)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C16H26FN3O4S.ClH/c1-12-11-14(7-8-15(12)17)25(23,24)20(13(2)16(21)19-22)10-6-4-3-5-9-18;/h7-8,11,13,22H,3-6,9-10,18H2,1-2H3,(H,19,21);1H/t13-;/m1./s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133314
PNG
(CHEMBL3634967)
Show SMILES Cl.C[C@@H](N(Cc1ccc(CCN)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C19H24FN3O4S.ClH/c1-13-11-17(7-8-18(13)20)28(26,27)23(14(2)19(24)22-25)12-16-5-3-15(4-6-16)9-10-21;/h3-8,11,14,25H,9-10,12,21H2,1-2H3,(H,22,24);1H/t14-;/m1./s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133312
PNG
(CHEMBL3634969)
Show SMILES OC(=O)C(F)(F)F.C[C@@H](N(CCCCCN)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C15H24FN3O4S.C2HF3O2/c1-11-10-13(6-7-14(11)16)24(22,23)19(9-5-3-4-8-17)12(2)15(20)18-21;3-2(4,5)1(6)7/h6-7,10,12,21H,3-5,8-9,17H2,1-2H3,(H,18,20);(H,6,7)/t12-;/m1./s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133327
PNG
(CHEMBL3634981)
Show SMILES Cl.C[C@@H](N(Cc1ccc(CN)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C18H22FN3O4S.ClH/c1-12-9-16(7-8-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-14(10-20)4-6-15;/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23);1H/t13-;/m1./s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM8494
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES C[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=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
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133315
PNG
(CHEMBL3634966)
Show SMILES Cl.C[C@@H](N(Cc1cccc(CN)c1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C18H22FN3O4S.ClH/c1-12-8-16(6-7-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-4-14(9-15)10-20;/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23);1H/t13-;/m1./s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133311
PNG
(CHEMBL3634970)
Show SMILES OC(=O)C(F)(F)F.C[C@@H](N(CCCCN)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C14H22FN3O4S.C2HF3O2/c1-10-9-12(5-6-13(10)15)23(21,22)18(8-4-3-7-16)11(2)14(19)17-20;3-2(4,5)1(6)7/h5-6,9,11,20H,3-4,7-8,16H2,1-2H3,(H,17,19);(H,6,7)/t11-;/m1./s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133319
PNG
(CHEMBL3634962)
Show SMILES C[C@@H](N(Cc1ccc(CCNC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C24H32FN3O6S/c1-16-14-20(10-11-21(16)25)35(32,33)28(17(2)22(29)27-31)15-19-8-6-18(7-9-19)12-13-26-23(30)34-24(3,4)5/h6-11,14,17,31H,12-13,15H2,1-5H3,(H,26,30)(H,27,29)/t17-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133318
PNG
(CHEMBL3634963)
Show SMILES C[C@@H](N(CCCCCCCC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C22H35FN2O6S/c1-16-15-18(12-13-19(16)23)32(29,30)25(17(2)21(27)24-28)14-10-8-6-7-9-11-20(26)31-22(3,4)5/h12-13,15,17,28H,6-11,14H2,1-5H3,(H,24,27)/t17-/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133306
PNG
(CHEMBL3634975)
Show SMILES C[C@@H](N(Cc1ccc(CCNC(C)=O)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C21H26FN3O5S/c1-14-12-19(8-9-20(14)22)31(29,30)25(15(2)21(27)24-28)13-18-6-4-17(5-7-18)10-11-23-16(3)26/h4-9,12,15,28H,10-11,13H2,1-3H3,(H,23,26)(H,24,27)/t15-/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133320
PNG
(CHEMBL3634961)
Show SMILES C[C@@H](N(Cc1ccc(CNC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C23H30FN3O6S/c1-15-12-19(10-11-20(15)24)34(31,32)27(16(2)21(28)26-30)14-18-8-6-17(7-9-18)13-25-22(29)33-23(3,4)5/h6-12,16,30H,13-14H2,1-5H3,(H,25,29)(H,26,28)/t16-/m1/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133308
PNG
(CHEMBL3634973)
Show SMILES C[C@@H](N(Cc1ccc(CNC(C)=O)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C20H24FN3O5S/c1-13-10-18(8-9-19(13)21)30(28,29)24(14(2)20(26)23-27)12-17-6-4-16(5-7-17)11-22-15(3)25/h4-10,14,27H,11-12H2,1-3H3,(H,22,25)(H,23,26)/t14-/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133310
PNG
(CHEMBL3634971)
Show SMILES OC(=O)C(F)(F)F.C[C@@H](N(CCCN)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C13H20FN3O4S.C2HF3O2/c1-9-8-11(4-5-12(9)14)22(20,21)17(7-3-6-15)10(2)13(18)16-19;3-2(4,5)1(6)7/h4-5,8,10,19H,3,6-7,15H2,1-2H3,(H,16,18);(H,6,7)/t10-;/m1./s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133305
PNG
(CHEMBL3634976)
Show SMILES C[C@@H](N(CCCCCCNC(C)=O)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C18H28FN3O5S/c1-13-12-16(8-9-17(13)19)28(26,27)22(14(2)18(24)21-25)11-7-5-4-6-10-20-15(3)23/h8-9,12,14,25H,4-7,10-11H2,1-3H3,(H,20,23)(H,21,24)/t14-/m1/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133304
PNG
(CHEMBL3634977)
Show SMILES C[C@@H](N(CCCCCNC(C)=O)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C17H26FN3O5S/c1-12-11-15(7-8-16(12)18)27(25,26)21(13(2)17(23)20-24)10-6-4-5-9-19-14(3)22/h7-8,11,13,24H,4-6,9-10H2,1-3H3,(H,19,22)(H,20,23)/t13-/m1/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133313
PNG
(CHEMBL3634968)
Show SMILES Cl.C[C@@H](N(CCCCCCN)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C16H26FN3O4S.ClH/c1-12-11-14(7-8-15(12)17)25(23,24)20(13(2)16(21)19-22)10-6-4-3-5-9-18;/h7-8,11,13,22H,3-6,9-10,18H2,1-2H3,(H,19,21);1H/t13-;/m1./s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133307
PNG
(CHEMBL3634974)
Show SMILES C[C@@H](N(Cc1cccc(CNC(C)=O)c1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C20H24FN3O5S/c1-13-9-18(7-8-19(13)21)30(28,29)24(14(2)20(26)23-27)12-17-6-4-5-16(10-17)11-22-15(3)25/h4-10,14,27H,11-12H2,1-3H3,(H,22,25)(H,23,26)/t14-/m1/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133301
PNG
(CHEMBL3634980)
Show SMILES C[C@@H](N(Cc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C19H22FN3O5S/c1-12-9-17(7-8-18(12)20)29(27,28)23(13(2)19(25)22-26)11-15-5-4-6-16(10-15)21-14(3)24/h4-10,13,26H,11H2,1-3H3,(H,21,24)(H,22,25)/t13-/m1/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133327
PNG
(CHEMBL3634981)
Show SMILES Cl.C[C@@H](N(Cc1ccc(CN)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C18H22FN3O4S.ClH/c1-12-9-16(7-8-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-14(10-20)4-6-15;/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23);1H/t13-;/m1./s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133316
PNG
(CHEMBL3634965)
Show SMILES C[C@@H](N(Cc1ccc(N)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C17H20FN3O4S/c1-11-9-15(7-8-16(11)18)26(24,25)21(12(2)17(22)20-23)10-13-3-5-14(19)6-4-13/h3-9,12,23H,10,19H2,1-2H3,(H,20,22)/t12-/m1/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133319
PNG
(CHEMBL3634962)
Show SMILES C[C@@H](N(Cc1ccc(CCNC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C24H32FN3O6S/c1-16-14-20(10-11-21(16)25)35(32,33)28(17(2)22(29)27-31)15-19-8-6-18(7-9-19)12-13-26-23(30)34-24(3,4)5/h6-11,14,17,31H,12-13,15H2,1-5H3,(H,26,30)(H,27,29)/t17-/m1/s1
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n/an/a 6.90E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133325
PNG
(CHEMBL3634956)
Show SMILES C[C@@H](N(Cc1cc(F)cc(F)c1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C17H17F3N2O4S/c1-10-5-15(3-4-16(10)20)27(25,26)22(11(2)17(23)21-24)9-12-6-13(18)8-14(19)7-12/h3-8,11,24H,9H2,1-2H3,(H,21,23)/t11-/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133311
PNG
(CHEMBL3634970)
Show SMILES OC(=O)C(F)(F)F.C[C@@H](N(CCCCN)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C14H22FN3O4S.C2HF3O2/c1-10-9-12(5-6-13(10)15)23(21,22)18(8-4-3-7-16)11(2)14(19)17-20;3-2(4,5)1(6)7/h5-6,9,11,20H,3-4,7-8,16H2,1-2H3,(H,17,19);(H,6,7)/t11-;/m1./s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133318
PNG
(CHEMBL3634963)
Show SMILES C[C@@H](N(CCCCCCCC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C22H35FN2O6S/c1-16-15-18(12-13-19(16)23)32(29,30)25(17(2)21(27)24-28)14-10-8-6-7-9-11-20(26)31-22(3,4)5/h12-13,15,17,28H,6-11,14H2,1-5H3,(H,24,27)/t17-/m1/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133312
PNG
(CHEMBL3634969)
Show SMILES OC(=O)C(F)(F)F.C[C@@H](N(CCCCCN)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C15H24FN3O4S.C2HF3O2/c1-11-10-13(6-7-14(11)16)24(22,23)19(9-5-3-4-8-17)12(2)15(20)18-21;3-2(4,5)1(6)7/h6-7,10,12,21H,3-5,8-9,17H2,1-2H3,(H,18,20);(H,6,7)/t12-;/m1./s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133314
PNG
(CHEMBL3634967)
Show SMILES Cl.C[C@@H](N(Cc1ccc(CCN)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C19H24FN3O4S.ClH/c1-13-11-17(7-8-18(13)20)28(26,27)23(14(2)19(24)22-25)12-16-5-3-15(4-6-16)9-10-21;/h3-8,11,14,25H,9-10,12,21H2,1-2H3,(H,22,24);1H/t14-;/m1./s1
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n/an/a 8.90E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133302
PNG
(CHEMBL3634979)
Show SMILES CNC(=O)CCCCCCCN([C@H](C)C(=O)NO)S(=O)(=O)c1ccc(F)c(C)c1
Show InChI InChI=1S/C19H30FN3O5S/c1-14-13-16(10-11-17(14)20)29(27,28)23(15(2)19(25)22-26)12-8-6-4-5-7-9-18(24)21-3/h10-11,13,15,26H,4-9,12H2,1-3H3,(H,21,24)(H,22,25)/t15-/m1/s1
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n/an/a 9.30E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133323
PNG
(CHEMBL3634958)
Show SMILES C[C@@H](N(Cc1ccccc1F)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C17H18F2N2O4S/c1-11-9-14(7-8-15(11)18)26(24,25)21(12(2)17(22)20-23)10-13-5-3-4-6-16(13)19/h3-9,12,23H,10H2,1-2H3,(H,20,22)/t12-/m1/s1
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n/an/a 9.50E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133326
PNG
(CHEMBL3634955)
Show SMILES C[C@@H](N(C)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C11H15FN2O4S/c1-7-6-9(4-5-10(7)12)19(17,18)14(3)8(2)11(15)13-16/h4-6,8,16H,1-3H3,(H,13,15)/t8-/m1/s1
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n/an/a 9.60E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133315
PNG
(CHEMBL3634966)
Show SMILES Cl.C[C@@H](N(Cc1cccc(CN)c1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C18H22FN3O4S.ClH/c1-12-8-16(6-7-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-4-14(9-15)10-20;/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23);1H/t13-;/m1./s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133324
PNG
(CHEMBL3634957)
Show SMILES C[C@@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C17H18F2N2O4S/c1-11-9-15(7-8-16(11)19)26(24,25)21(12(2)17(22)20-23)10-13-3-5-14(18)6-4-13/h3-9,12,23H,10H2,1-2H3,(H,20,22)/t12-/m1/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133310
PNG
(CHEMBL3634971)
Show SMILES OC(=O)C(F)(F)F.C[C@@H](N(CCCN)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C13H20FN3O4S.C2HF3O2/c1-9-8-11(4-5-12(9)14)22(20,21)17(7-3-6-15)10(2)13(18)16-19;3-2(4,5)1(6)7/h4-5,8,10,19H,3,6-7,15H2,1-2H3,(H,16,18);(H,6,7)/t10-;/m1./s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133322
PNG
(CHEMBL3634959)
Show SMILES C[C@@H](N(Cc1c(F)cccc1F)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C17H17F3N2O4S/c1-10-8-12(6-7-14(10)18)27(25,26)22(11(2)17(23)21-24)9-13-15(19)4-3-5-16(13)20/h3-8,11,24H,9H2,1-2H3,(H,21,23)/t11-/m1/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133321
PNG
(CHEMBL3634960)
Show SMILES C[C@@H](N(CCOCc1ccccc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C19H23FN2O5S/c1-14-12-17(8-9-18(14)20)28(25,26)22(15(2)19(23)21-24)10-11-27-13-16-6-4-3-5-7-16/h3-9,12,15,24H,10-11,13H2,1-2H3,(H,21,23)/t15-/m1/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133305
PNG
(CHEMBL3634976)
Show SMILES C[C@@H](N(CCCCCCNC(C)=O)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C18H28FN3O5S/c1-13-12-16(8-9-17(13)19)28(26,27)22(14(2)18(24)21-25)11-7-5-4-6-10-20-15(3)23/h8-9,12,14,25H,4-7,10-11H2,1-3H3,(H,20,23)(H,21,24)/t14-/m1/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133307
PNG
(CHEMBL3634974)
Show SMILES C[C@@H](N(Cc1cccc(CNC(C)=O)c1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C20H24FN3O5S/c1-13-9-18(7-8-19(13)21)30(28,29)24(14(2)20(26)23-27)12-17-6-4-5-16(10-17)11-22-15(3)25/h4-10,14,27H,11-12H2,1-3H3,(H,22,25)(H,23,26)/t14-/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133320
PNG
(CHEMBL3634961)
Show SMILES C[C@@H](N(Cc1ccc(CNC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C23H30FN3O6S/c1-15-12-19(10-11-20(15)24)34(31,32)27(16(2)21(28)26-30)14-18-8-6-17(7-9-18)13-25-22(29)33-23(3,4)5/h6-12,16,30H,13-14H2,1-5H3,(H,25,29)(H,26,28)/t16-/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133308
PNG
(CHEMBL3634973)
Show SMILES C[C@@H](N(Cc1ccc(CNC(C)=O)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C20H24FN3O5S/c1-13-10-18(8-9-19(13)21)30(28,29)24(14(2)20(26)23-27)12-17-6-4-16(5-7-17)11-22-15(3)25/h4-10,14,27H,11-12H2,1-3H3,(H,22,25)(H,23,26)/t14-/m1/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133306
PNG
(CHEMBL3634975)
Show SMILES C[C@@H](N(Cc1ccc(CCNC(C)=O)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C21H26FN3O5S/c1-14-12-19(8-9-20(14)22)31(29,30)25(15(2)21(27)24-28)13-18-6-4-17(5-7-18)10-11-23-16(3)26/h4-9,12,15,28H,10-11,13H2,1-3H3,(H,23,26)(H,24,27)/t15-/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133304
PNG
(CHEMBL3634977)
Show SMILES C[C@@H](N(CCCCCNC(C)=O)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C17H26FN3O5S/c1-12-11-15(7-8-16(12)18)27(25,26)21(13(2)17(23)20-24)10-6-4-5-9-19-14(3)22/h7-8,11,13,24H,4-6,9-10H2,1-3H3,(H,19,22)(H,20,23)/t13-/m1/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133302
PNG
(CHEMBL3634979)
Show SMILES CNC(=O)CCCCCCCN([C@H](C)C(=O)NO)S(=O)(=O)c1ccc(F)c(C)c1
Show InChI InChI=1S/C19H30FN3O5S/c1-14-13-16(10-11-17(14)20)29(27,28)23(15(2)19(25)22-26)12-8-6-4-5-7-9-18(24)21-3/h10-11,13,15,26H,4-9,12H2,1-3H3,(H,21,24)(H,22,25)/t15-/m1/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133301
PNG
(CHEMBL3634980)
Show SMILES C[C@@H](N(Cc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C19H22FN3O5S/c1-12-9-17(7-8-18(12)20)29(27,28)23(13(2)19(25)22-26)11-15-5-4-6-16(10-15)21-14(3)24/h4-10,13,26H,11H2,1-3H3,(H,21,24)(H,22,25)/t13-/m1/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133325
PNG
(CHEMBL3634956)
Show SMILES C[C@@H](N(Cc1cc(F)cc(F)c1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C17H17F3N2O4S/c1-10-5-15(3-4-16(10)20)27(25,26)22(11(2)17(23)21-24)9-12-6-13(18)8-14(19)7-12/h3-8,11,24H,9H2,1-2H3,(H,21,23)/t11-/m1/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133324
PNG
(CHEMBL3634957)
Show SMILES C[C@@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C17H18F2N2O4S/c1-11-9-15(7-8-16(11)19)26(24,25)21(12(2)17(22)20-23)10-13-3-5-14(18)6-4-13/h3-9,12,23H,10H2,1-2H3,(H,20,22)/t12-/m1/s1
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n/an/a 2.90E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133316
PNG
(CHEMBL3634965)
Show SMILES C[C@@H](N(Cc1ccc(N)cc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C17H20FN3O4S/c1-11-9-15(7-8-16(11)18)26(24,25)21(12(2)17(22)20-23)10-13-3-5-14(19)6-4-13/h3-9,12,23H,10,19H2,1-2H3,(H,20,22)/t12-/m1/s1
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n/an/a 2.90E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133303
PNG
(CHEMBL3634978)
Show SMILES C[C@@H](N(CCCNC(C)=O)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C15H22FN3O5S/c1-10-9-13(5-6-14(10)16)25(23,24)19(11(2)15(21)18-22)8-4-7-17-12(3)20/h5-6,9,11,22H,4,7-8H2,1-3H3,(H,17,20)(H,18,21)/t11-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133323
PNG
(CHEMBL3634958)
Show SMILES C[C@@H](N(Cc1ccccc1F)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C17H18F2N2O4S/c1-11-9-14(7-8-15(11)18)26(24,25)21(12(2)17(22)20-23)10-13-5-3-4-6-16(13)19/h3-9,12,23H,10H2,1-2H3,(H,20,22)/t12-/m1/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133326
PNG
(CHEMBL3634955)
Show SMILES C[C@@H](N(C)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C11H15FN2O4S/c1-7-6-9(4-5-10(7)12)19(17,18)14(3)8(2)11(15)13-16/h4-6,8,16H,1-3H3,(H,13,15)/t8-/m1/s1
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n/an/a 3.70E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133322
PNG
(CHEMBL3634959)
Show SMILES C[C@@H](N(Cc1c(F)cccc1F)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C17H17F3N2O4S/c1-10-8-12(6-7-14(10)18)27(25,26)22(11(2)17(23)21-24)9-13-15(19)4-3-5-16(13)20/h3-8,11,24H,9H2,1-2H3,(H,21,23)/t11-/m1/s1
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n/an/a 4.20E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133309
PNG
(CHEMBL3634972)
Show SMILES C[C@@H](N(CCCCCCCC(O)=O)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C18H27FN2O6S/c1-13-12-15(9-10-16(13)19)28(26,27)21(14(2)18(24)20-25)11-7-5-3-4-6-8-17(22)23/h9-10,12,14,25H,3-8,11H2,1-2H3,(H,20,24)(H,22,23)/t14-/m1/s1
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n/an/a 4.70E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133321
PNG
(CHEMBL3634960)
Show SMILES C[C@@H](N(CCOCc1ccccc1)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C19H23FN2O5S/c1-14-12-17(8-9-18(14)20)28(25,26)22(15(2)19(23)21-24)10-11-27-13-16-6-4-3-5-7-16/h3-9,12,15,24H,10-11,13H2,1-2H3,(H,21,23)/t15-/m1/s1
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n/an/a 5.70E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133309
PNG
(CHEMBL3634972)
Show SMILES C[C@@H](N(CCCCCCCC(O)=O)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C18H27FN2O6S/c1-13-12-15(9-10-16(13)19)28(26,27)21(14(2)18(24)20-25)11-7-5-3-4-6-8-17(22)23/h9-10,12,14,25H,3-8,11H2,1-2H3,(H,20,24)(H,22,23)/t14-/m1/s1
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n/an/a 9.10E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133317
PNG
(CHEMBL3634964)
Show SMILES CC(C)N([C@H](C)C(=O)NO)S(=O)(=O)c1ccc(F)c(C)c1
Show InChI InChI=1S/C13H19FN2O4S/c1-8(2)16(10(4)13(17)15-18)21(19,20)11-5-6-12(14)9(3)7-11/h5-8,10,18H,1-4H3,(H,15,17)/t10-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate


J Med Chem 58: 8723-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01446
BindingDB Entry DOI: 10.7270/Q2TQ63CR
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133317
PNG
(CHEMBL3634964)
Show SMILES CC(C)N([C@H](C)C(=O)NO)S(=O)(=O)c1ccc(F)c(C)c1
Show InChI InChI=1S/C13H19FN2O4S/c1-8(2)16(10(4)13(17)15-18)21(19,20)11-5-6-12(14)9(3)7-11/h5-8,10,18H,1-4H3,(H,15,17)/t10-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50133303
PNG
(CHEMBL3634978)
Show SMILES C[C@@H](N(CCCNC(C)=O)S(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
Show InChI InChI=1S/C15H22FN3O5S/c1-10-9-13(5-6-14(10)16)25(23,24)19(11(2)15(21)18-22)8-4-7-17-12(3)20/h5-6,9,11,22H,4,7-8H2,1-3H3,(H,17,20)(H,18,21)/t11-/m1/s1
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PubMed
n/an/a 1.17E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay


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
* indicates data uncertainty>20%