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Compile Data Set for Download or QSAR

Found 265 hits Enz. Inhib. hit(s) with Target = 'Sortase A (SrtA)'   
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
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33298
PNG
(rhodanine, 1)
Show SMILES Cc1ccc(N2C(=S)S\C(=C/c3cc(cc(Br)c3O)[N+]([O-])=O)C2=O)c(C)c1
Show InChI InChI=1S/C18H13BrN2O4S2/c1-9-3-4-14(10(2)5-9)20-17(23)15(27-18(20)26)7-11-6-12(21(24)25)8-13(19)16(11)22/h3-8,22H,1-2H3/b15-7-
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n/an/a 3.70E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33300
PNG
(rhodanine, 1-1)
Show SMILES Oc1c(Br)cc(cc1\C=C1/SC(=S)N(C1=O)c1cccc(Cl)c1)[N+]([O-])=O
Show InChI InChI=1S/C16H8BrClN2O4S2/c17-12-7-11(20(23)24)4-8(14(12)21)5-13-15(22)19(16(25)26-13)10-3-1-2-9(18)6-10/h1-7,21H/b13-5-
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n/an/a 1.70E+4n/an/an/an/a7.525



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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33319
PNG
(pyridazinone, 2-6)
Show SMILES Oc1cnn(-c2ccccc2)c(=O)c1OCc1ccccc1
Show InChI InChI=1S/C17H14N2O3/c20-15-11-18-19(14-9-5-2-6-10-14)17(21)16(15)22-12-13-7-3-1-4-8-13/h1-11,20H,12H2
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n/an/a>5.00E+4n/an/an/an/a7.525



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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33318
PNG
(pyridazinone, 2-5)
Show SMILES COc1cnn(-c2ccccc2)c(=O)c1S
Show InChI InChI=1S/C11H10N2O2S/c1-15-9-7-12-13(11(14)10(9)16)8-5-3-2-4-6-8/h2-7,16H,1H3
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n/an/a 1.80E+3n/an/an/an/a7.525



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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33314
PNG
(pyridazinone, 2-1 | pyridazinone, 2-10)
Show SMILES CCOc1c(S)cnn(-c2ccccc2)c1=O
Show InChI InChI=1S/C12H12N2O2S/c1-2-16-11-10(17)8-13-14(12(11)15)9-6-4-3-5-7-9/h3-8,17H,2H2,1H3
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n/an/a 1.40E+3n/an/an/an/a7.525



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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33312
PNG
(rhodanine, 1-13)
Show SMILES C=CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2)C1=O
Show InChI InChI=1S/C17H13NO2S2/c1-2-10-18-16(19)15(22-17(18)21)11-13-8-9-14(20-13)12-6-4-3-5-7-12/h2-9,11H,1,10H2/b15-11-
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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33311
PNG
(rhodanine, 1-12)
Show SMILES CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2[N+]([O-])=O)C1=O
Show InChI InChI=1S/C16H12N2O4S2/c1-2-17-15(19)14(24-16(17)23)9-10-7-8-13(22-10)11-5-3-4-6-12(11)18(20)21/h3-9H,2H2,1H3/b14-9-
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n/an/a 7.40E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33308
PNG
(rhodanine, 1-9)
Show SMILES CCCN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2)C1=O
Show InChI InChI=1S/C17H15NO2S2/c1-2-10-18-16(19)15(22-17(18)21)11-13-8-9-14(20-13)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3/b15-11-
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n/an/a 5.30E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33306
PNG
(rhodanine, 1-7)
Show SMILES CN1C(=S)S\C(=C/c2cc(cc(Br)c2O)[N+]([O-])=O)C1=O
Show InChI InChI=1S/C11H7BrN2O4S2/c1-13-10(16)8(20-11(13)19)3-5-2-6(14(17)18)4-7(12)9(5)15/h2-4,15H,1H3/b8-3-
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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33302
PNG
(rhodanine, 1-3)
Show SMILES Oc1c(Br)cc(cc1\C=C1/SC(=S)N(C1=O)c1ccc(cc1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C16H8BrN3O6S2/c17-12-7-11(20(25)26)5-8(14(12)21)6-13-15(22)18(16(27)28-13)9-1-3-10(4-2-9)19(23)24/h1-7,21H/b13-6-
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n/an/a 2.00E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33319
PNG
(pyridazinone, 2-6)
Show SMILES Oc1cnn(-c2ccccc2)c(=O)c1OCc1ccccc1
Show InChI InChI=1S/C17H14N2O3/c20-15-11-18-19(14-9-5-2-6-10-14)17(21)16(15)22-12-13-7-3-1-4-8-13/h1-11,20H,12H2
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University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33318
PNG
(pyridazinone, 2-5)
Show SMILES COc1cnn(-c2ccccc2)c(=O)c1S
Show InChI InChI=1S/C11H10N2O2S/c1-15-9-7-12-13(11(14)10(9)16)8-5-3-2-4-6-8/h2-7,16H,1H3
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n/an/a 9.30E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33317
PNG
(pyridazinone, 2-4)
Show SMILES CSc1cnn(-c2ccccc2)c(=O)c1Cl
Show InChI InChI=1S/C11H9ClN2OS/c1-16-9-7-13-14(11(15)10(9)12)8-5-3-2-4-6-8/h2-7H,1H3
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University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33316
PNG
(pyridazinone, 2-3)
Show SMILES CCn1ncc(SC)c(O)c1=O
Show InChI InChI=1S/C7H10N2O2S/c1-3-9-7(11)6(10)5(12-2)4-8-9/h4,10H,3H2,1-2H3
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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33315
PNG
(pyridazinone, 2-2)
Show SMILES CSc1cnn(-c2ccccc2)c(=O)c1O
Show InChI InChI=1S/C11H10N2O2S/c1-16-9-7-12-13(11(15)10(9)14)8-5-3-2-4-6-8/h2-7,14H,1H3
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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33314
PNG
(pyridazinone, 2-1 | pyridazinone, 2-10)
Show SMILES CCOc1c(S)cnn(-c2ccccc2)c1=O
Show InChI InChI=1S/C12H12N2O2S/c1-2-16-11-10(17)8-13-14(12(11)15)9-6-4-3-5-7-9/h3-8,17H,2H2,1H3
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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33313
PNG
(pyridazinone, 2)
Show SMILES COc1c(S)cnn(-c2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C11H9ClN2O2S/c1-16-10-9(17)6-13-14(11(10)15)8-4-2-3-7(12)5-8/h2-6,17H,1H3
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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33312
PNG
(rhodanine, 1-13)
Show SMILES C=CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2)C1=O
Show InChI InChI=1S/C17H13NO2S2/c1-2-10-18-16(19)15(22-17(18)21)11-13-8-9-14(20-13)12-6-4-3-5-7-12/h2-9,11H,1,10H2/b15-11-
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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33311
PNG
(rhodanine, 1-12)
Show SMILES CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2[N+]([O-])=O)C1=O
Show InChI InChI=1S/C16H12N2O4S2/c1-2-17-15(19)14(24-16(17)23)9-10-7-8-13(22-10)11-5-3-4-6-12(11)18(20)21/h3-9H,2H2,1H3/b14-9-
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n/an/a 1.04E+5n/an/an/an/a7.525



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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33310
PNG
(rhodanine, 1-11)
Show SMILES CCN1C(=S)S\C(=C/c2ccc(o2)-c2cccc(Cl)c2)C1=O
Show InChI InChI=1S/C16H12ClNO2S2/c1-2-18-15(19)14(22-16(18)21)9-12-6-7-13(20-12)10-4-3-5-11(17)8-10/h3-9H,2H2,1H3/b14-9-
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n/an/a 1.09E+5n/an/an/an/a7.525



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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33309
PNG
(rhodanine, 1-10)
Show SMILES O=C1N(Cc2ccccc2)C(=S)S\C1=C/c1ccc(o1)-c1ccccc1
Show InChI InChI=1S/C21H15NO2S2/c23-20-19(26-21(25)22(20)14-15-7-3-1-4-8-15)13-17-11-12-18(24-17)16-9-5-2-6-10-16/h1-13H,14H2/b19-13-
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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33308
PNG
(rhodanine, 1-9)
Show SMILES CCCN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2)C1=O
Show InChI InChI=1S/C17H15NO2S2/c1-2-10-18-16(19)15(22-17(18)21)11-13-8-9-14(20-13)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3/b15-11-
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Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33307
PNG
(rhodanine, 1-8)
Show SMILES CN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2)C1=O
Show InChI InChI=1S/C15H11NO2S2/c1-16-14(17)13(20-15(16)19)9-11-7-8-12(18-11)10-5-3-2-4-6-10/h2-9H,1H3/b13-9-
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n/an/a 4.05E+5n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33306
PNG
(rhodanine, 1-7)
Show SMILES CN1C(=S)S\C(=C/c2cc(cc(Br)c2O)[N+]([O-])=O)C1=O
Show InChI InChI=1S/C11H7BrN2O4S2/c1-13-10(16)8(20-11(13)19)3-5-2-6(14(17)18)4-7(12)9(5)15/h2-4,15H,1H3/b8-3-
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n/an/a 1.40E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33305
PNG
(rhodanine, 1-6)
Show SMILES Cc1ccc(N2C(=S)S\C(=C/c3cccc(c3)[N+]([O-])=O)C2=O)c(C)c1
Show InChI InChI=1S/C18H14N2O3S2/c1-11-6-7-15(12(2)8-11)19-17(21)16(25-18(19)24)10-13-4-3-5-14(9-13)20(22)23/h3-10H,1-2H3/b16-10-
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n/an/a 1.19E+5n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33304
PNG
(rhodanine, 1-5)
Show SMILES Cc1ccc(\C=C2/SC(=S)N(C2=O)c2cccc(Cl)c2)cc1[N+]([O-])=O
Show InChI InChI=1S/C17H11ClN2O3S2/c1-10-5-6-11(7-14(10)20(22)23)8-15-16(21)19(17(24)25-15)13-4-2-3-12(18)9-13/h2-9H,1H3/b15-8-
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n/an/a>1.00E+6n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33303
PNG
(rhodanine, 1-4)
Show SMILES Cc1ccc(N2C(=S)S\C(=C/c3cc(Br)c(O)c(c3)[N+]([O-])=O)C2=O)c(C)c1
Show InChI InChI=1S/C18H13BrN2O4S2/c1-9-3-4-13(10(2)5-9)20-17(23)15(27-18(20)26)8-11-6-12(19)16(22)14(7-11)21(24)25/h3-8,22H,1-2H3/b15-8-
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n/an/a 3.50E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33301
PNG
(rhodanine, 1-2)
Show SMILES Cc1cccc(c1)N1C(=S)S\C(=C/c2cc(cc(Br)c2O)[N+]([O-])=O)C1=O
Show InChI InChI=1S/C17H11BrN2O4S2/c1-9-3-2-4-11(5-9)19-16(22)14(26-17(19)25)7-10-6-12(20(23)24)8-13(18)15(10)21/h2-8,21H,1H3/b14-7-
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n/an/a 1.50E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM33302
PNG
(rhodanine, 1-3)
Show SMILES Oc1c(Br)cc(cc1\C=C1/SC(=S)N(C1=O)c1ccc(cc1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C16H8BrN3O6S2/c17-12-7-11(20(25)26)5-8(14(12)21)6-13-15(22)18(16(27)28-13)9-1-3-10(4-2-9)19(23)24/h1-7,21H/b13-6-
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n/an/a 1.20E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Bioorg Med Chem 17: 7174-85 (2009)


Article DOI: 10.1016/j.bmc.2009.08.067
BindingDB Entry DOI: 10.7270/Q26W98F0
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196039
PNG
(CHEMBL3946282)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c3
Show InChI InChI=1S/C64H95N19O16S3/c1-33(2)18-42-61(97)83-17-7-11-49(83)63(99)82-16-6-10-48(82)60(96)79-44(53(89)71-24-51(86)87)29-100-26-35-19-36-21-37(20-35)28-102-31-46(62(98)81-15-5-9-47(81)59(95)74-40(55(91)76-42)12-13-50(66)85)80-54(90)39(8-4-14-70-64(67)68)73-57(93)43(25-84)77-56(92)41(22-38-23-69-32-72-38)75-58(94)45(30-101-27-36)78-52(88)34(3)65/h19-21,23,32-34,39-49,84H,4-18,22,24-31,65H2,1-3H3,(H2,66,85)(H,69,72)(H,71,89)(H,73,93)(H,74,95)(H,75,94)(H,76,91)(H,77,92)(H,78,88)(H,79,96)(H,80,90)(H,86,87)(H4,67,68,70)/t34-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196049
PNG
(CHEMBL3918395)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CSCc(c3)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(O)=O)NC(=O)[C@H](C)N
Show InChI InChI=1S/C63H95N13O17S3/c1-32(2)17-39-54(84)67-41(23-50(78)79)56(86)71-44(53(83)65-24-51(80)81)29-94-26-36-20-37-22-38(21-36)28-96-31-46(73-52(82)35(7)64)62(92)74-14-8-11-47(74)59(89)68-40(18-33(3)4)55(85)69-42(19-34(5)6)61(91)76-16-10-13-49(76)63(93)75-15-9-12-48(75)60(90)72-45(30-95-27-37)58(88)70-43(25-77)57(87)66-39/h20-22,32-35,39-49,77H,8-19,23-31,64H2,1-7H3,(H,65,83)(H,66,87)(H,67,84)(H,68,89)(H,69,85)(H,70,88)(H,71,86)(H,72,90)(H,73,82)(H,78,79)(H,80,81)/t35-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196057
PNG
(CHEMBL3901413)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)cc(CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(=O)NCC(O)=O)c3
Show InChI InChI=1S/C62H95N17O17S3/c1-31(2)19-39-59(94)79-18-8-12-46(79)61(96)78-17-7-11-45(78)57(92)74-41(51(86)68-23-48(83)84)28-97-25-34-20-35-22-36(21-34)27-99-30-43(60(95)77-16-6-10-44(77)56(91)70-38(53(88)71-39)13-14-47(64)82)75-52(87)37(9-5-15-67-62(65)66)69-54(89)40(24-80)72-58(93)49(33(4)81)76-55(90)42(29-98-26-35)73-50(85)32(3)63/h20-22,31-33,37-46,49,80-81H,5-19,23-30,63H2,1-4H3,(H2,64,82)(H,68,86)(H,69,89)(H,70,91)(H,71,88)(H,72,93)(H,73,85)(H,74,92)(H,75,87)(H,76,90)(H,83,84)(H4,65,66,67)/t32-,33+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,49-/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196048
PNG
(CHEMBL3954877)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)cc(CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(=O)NCC(N)=O)c3
Show InChI InChI=1S/C64H99N19O16S3/c1-32(2)21-41-61(97)83-20-8-12-47(83)63(99)82-19-7-11-46(82)59(95)78-42(53(89)72-25-50(68)87)29-100-26-35-22-36-24-37(23-35)28-102-31-44(62(98)81-18-6-10-45(81)58(94)74-39(56(92)76-41)13-15-48(66)85)79-54(90)38(9-5-17-71-64(69)70)73-55(91)40(14-16-49(67)86)75-60(96)51(34(4)84)80-57(93)43(30-101-27-36)77-52(88)33(3)65/h22-24,32-34,38-47,51,84H,5-21,25-31,65H2,1-4H3,(H2,66,85)(H2,67,86)(H2,68,87)(H,72,89)(H,73,91)(H,74,94)(H,75,96)(H,76,92)(H,77,88)(H,78,95)(H,79,90)(H,80,93)(H4,69,70,71)/t33-,34+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1
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2.40E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196053
PNG
(CHEMBL3940052)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CSCc(c3)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N
Show InChI InChI=1S/C61H90N14O17S3/c1-30(2)16-37-53(84)69-40(17-31(3)4)59(90)75-15-9-12-46(75)61(92)74-14-8-11-45(74)58(89)71-42-28-94-25-35-18-34(19-36(20-35)26-95-29-43(72-50(81)32(5)62)60(91)73-13-7-10-44(73)57(88)68-37)24-93-27-41(52(83)64-23-47(63)76)70-55(86)39(22-49(79)80)67-54(85)38(21-48(77)78)66-51(82)33(6)65-56(42)87/h18-20,30-33,37-46H,7-17,21-29,62H2,1-6H3,(H2,63,76)(H,64,83)(H,65,87)(H,66,82)(H,67,85)(H,68,88)(H,69,84)(H,70,86)(H,71,89)(H,72,81)(H,77,78)(H,79,80)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50195940
PNG
(CHEMBL3969617)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSCc2cc3CSC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSCc(c2)c3)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](C)N
Show InChI InChI=1S/C63H98N18O15S3/c1-32(2)20-40-60(94)81-19-9-13-47(81)62(96)80-18-8-12-46(80)58(92)76-43-30-98-27-36-21-35(22-37(23-36)28-99-31-44(77-51(85)34(5)64)61(95)79-17-7-11-45(79)57(91)72-39(53(87)73-40)14-15-48(65)83)26-97-29-42(52(86)70-24-49(66)84)75-55(89)41(25-82)74-59(93)50(33(3)4)78-54(88)38(71-56(43)90)10-6-16-69-63(67)68/h21-23,32-34,38-47,50,82H,6-20,24-31,64H2,1-5H3,(H2,65,83)(H2,66,84)(H,70,86)(H,71,90)(H,72,91)(H,73,87)(H,74,93)(H,75,89)(H,76,92)(H,77,85)(H,78,88)(H4,67,68,69)/t34-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47-,50-/m0/s1
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4.30E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50195964
PNG
(CHEMBL3952582)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCCNC(N)=N)NC(=O)[C@H](CSCc(c2)c3)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N
Show InChI InChI=1S/C63H98N18O15S3/c1-32(2)20-40-60(94)81-19-9-12-46(81)62(96)80-18-8-11-45(80)58(92)74-42-30-98-27-36-21-35(22-37(23-36)28-99-31-43(75-51(85)34(5)64)61(95)79-17-7-10-44(79)57(91)71-39(55(89)72-40)14-15-47(65)83)26-97-29-41(54(88)70-24-48(66)84)73-52(86)38(25-82)53(87)78-50(33(3)4)59(93)77-49(76-56(42)90)13-6-16-69-63(67)68/h21-23,32-34,38-46,49-50,82H,6-20,24-31,64H2,1-5H3,(H2,65,83)(H2,66,84)(H,70,88)(H,71,91)(H,72,89)(H,73,86)(H,74,92)(H,75,85)(H,76,90)(H,77,93)(H,78,87)(H4,67,68,69)/t34-,38+,39-,40-,41-,42-,43-,44-,45-,46-,49+,50-/m0/s1
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4.30E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196058
PNG
(CHEMBL3900056)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C1=O)C(=O)NCC(N)=O)c2)NC(=O)[C@H](C)N
Show InChI InChI=1S/C45H67N11O10S2/c1-25(2)18-30-43(64)56-17-7-12-35(56)45(66)55-16-6-11-34(55)42(63)52-31(39(60)49-20-37(48)58)23-67-21-27-8-4-9-28(19-27)22-68-24-32(53-38(59)26(3)46)44(65)54-15-5-10-33(54)41(62)50-29(40(61)51-30)13-14-36(47)57/h4,8-9,19,25-26,29-35H,5-7,10-18,20-24,46H2,1-3H3,(H2,47,57)(H2,48,58)(H,49,60)(H,50,62)(H,51,61)(H,52,63)(H,53,59)/t26-,29-,30-,31-,32-,33-,34-,35-/m0/s1
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4.90E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196054
PNG
(CHEMBL3953635)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)NCC(N)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2)c3
Show InChI InChI=1S/C69H99N15O15S3/c1-37(2)24-46-61(91)77-48(29-40-14-16-44(85)17-15-40)67(97)81-20-6-11-53(81)64(94)78-49(59(89)73-30-57(72)87)34-100-31-41-26-42-28-43(27-41)33-102-36-51(80-58(88)39(5)70)68(98)82-21-7-10-52(82)63(93)74-45(18-19-56(71)86)60(90)76-47(25-38(3)4)66(96)84-23-9-13-55(84)69(99)83-22-8-12-54(83)65(95)79-50(35-101-32-42)62(92)75-46/h14-17,26-28,37-39,45-55,85H,6-13,18-25,29-36,70H2,1-5H3,(H2,71,86)(H2,72,87)(H,73,89)(H,74,93)(H,75,92)(H,76,90)(H,77,91)(H,78,94)(H,79,95)(H,80,88)/t39-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
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7.40E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196050
PNG
(CHEMBL3971298)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CSCc(c3)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N
Show InChI InChI=1S/C72H108N18O15S3/c1-38(2)22-47-63(96)82-50(24-40(5)6)70(103)90-21-11-15-57(90)72(105)89-20-10-14-56(89)68(101)85-52-35-107-32-43-25-42(26-44(27-43)33-108-36-53(86-60(93)41(7)73)71(104)88-19-9-13-55(88)67(100)81-47)31-106-34-51(61(94)77-30-59(75)92)84-62(95)46(16-17-58(74)91)79-66(99)54-12-8-18-87(54)69(102)49(23-39(3)4)83-64(97)48(80-65(52)98)28-45-29-76-37-78-45/h25-27,29,37-41,46-57H,8-24,28,30-36,73H2,1-7H3,(H2,74,91)(H2,75,92)(H,76,78)(H,77,94)(H,79,99)(H,80,98)(H,81,100)(H,82,96)(H,83,97)(H,84,95)(H,85,101)(H,86,93)/t41-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
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9.30E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196060
PNG
(CHEMBL3916850)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2)cc(CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(N)=O)c3
Show InChI InChI=1S/C82H125N19O21S4/c1-11-43(6)66-80(120)93-56(27-42(4)5)81(121)101-24-13-15-63(101)82(122)100-23-12-14-62(100)79(119)98-59(70(110)86-32-65(85)106)38-124-35-48-28-49-30-50(29-48)37-126-40-61(78(118)95-57(33-102)75(115)94-58(34-103)76(116)99-66)97-73(113)54(26-41(2)3)91-69(109)46(9)87-68(108)45(8)88-71(111)52(20-21-64(84)105)89-74(114)55(31-47-16-18-51(104)19-17-47)92-72(112)53(22-25-123-10)90-77(117)60(39-125-36-49)96-67(107)44(7)83/h16-19,28-30,41-46,52-63,66,102-104H,11-15,20-27,31-40,83H2,1-10H3,(H2,84,105)(H2,85,106)(H,86,110)(H,87,108)(H,88,111)(H,89,114)(H,90,117)(H,91,109)(H,92,112)(H,93,120)(H,94,115)(H,95,118)(H,96,107)(H,97,113)(H,98,119)(H,99,116)/t43-,44-,45-,46-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,66-/m0/s1
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9.40E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196046
PNG
(CHEMBL3922106)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSCc(c3)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N
Show InChI InChI=1S/C67H101N17O17S3/c1-6-35(4)54-63(97)75-41(21-34(2)3)64(98)83-19-9-13-49(83)66(100)82-18-8-12-48(82)62(96)79-46-33-104-30-39-23-37(22-38(24-39)29-103-32-45(77-55(89)36(5)68)60(94)76-43(27-85)58(92)80-54)28-102-31-44(56(90)72-26-53(71)88)78-57(91)40(15-16-51(69)86)73-61(95)47-11-7-17-81(47)67(101)50-14-10-20-84(50)65(99)42(25-52(70)87)74-59(46)93/h22-24,34-36,40-50,54,85H,6-21,25-33,68H2,1-5H3,(H2,69,86)(H2,70,87)(H2,71,88)(H,72,90)(H,73,95)(H,74,93)(H,75,97)(H,76,94)(H,77,89)(H,78,91)(H,79,96)(H,80,92)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1
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1.11E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196059
PNG
(CHEMBL3941715)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CSCc(c3)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N
Show InChI InChI=1S/C67H101N17O17S3/c1-6-35(4)54-63(97)75-41(21-34(2)3)64(98)83-19-9-13-49(83)66(100)82-18-8-12-48(82)62(96)79-46-33-104-30-39-23-37(22-38(24-39)29-103-32-45(77-55(89)36(5)68)60(94)76-43(27-85)58(92)80-54)28-102-31-44(56(90)72-26-53(71)88)78-57(91)40(15-16-51(69)86)73-61(95)47-11-7-17-81(47)67(101)50-14-10-20-84(50)65(99)42(25-52(70)87)74-59(46)93/h22-24,34-36,40-50,54,85H,6-21,25-33,68H2,1-5H3,(H2,69,86)(H2,70,87)(H2,71,88)(H,72,90)(H,73,95)(H,74,93)(H,75,97)(H,76,94)(H,77,89)(H,78,91)(H,79,96)(H,80,92)/t35-,36-,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1
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1.11E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196061
PNG
(CHEMBL3977996)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CSCc(c3)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N
Show InChI InChI=1S/C61H93N15O16S3/c1-31(2)17-38-53(84)66-37(12-13-48(63)79)52(83)68-39(18-32(3)4)59(90)76-16-8-11-47(76)61(92)75-15-7-10-46(75)58(89)73-44-30-95-27-36-20-34(19-35(21-36)26-94-29-43(55(86)67-38)71-50(81)33(5)62)25-93-28-42(51(82)65-22-49(64)80)72-57(88)45-9-6-14-74(45)60(91)41(24-78)70-54(85)40(23-77)69-56(44)87/h19-21,31-33,37-47,77-78H,6-18,22-30,62H2,1-5H3,(H2,63,79)(H2,64,80)(H,65,82)(H,66,84)(H,67,86)(H,68,83)(H,69,87)(H,70,85)(H,71,81)(H,72,88)(H,73,89)/t33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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1.16E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196056
PNG
(CHEMBL3937400)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CSCc(c2)c3)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N
Show InChI InChI=1S/C67H98N18O17S3/c1-35(2)22-45-65(101)85-21-9-14-51(85)66(102)84-20-8-13-50(84)64(100)83-49-34-105-31-40-24-38(23-39(25-40)30-104-33-48(81-55(91)36(3)68)62(98)75-41(12-7-19-73-67(71)72)57(93)76-42(58(94)79-45)15-17-52(69)87)29-103-32-47(56(92)74-27-53(70)88)82-59(95)43(16-18-54(89)90)77-60(96)44(26-37-10-5-4-6-11-37)78-61(97)46(28-86)80-63(49)99/h4-6,10-11,23-25,35-36,41-51,86H,7-9,12-22,26-34,68H2,1-3H3,(H2,69,87)(H2,70,88)(H,74,92)(H,75,98)(H,76,93)(H,77,96)(H,78,97)(H,79,94)(H,80,99)(H,81,91)(H,82,95)(H,83,100)(H,89,90)(H4,71,72,73)/t36-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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1.16E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50201782
PNG
(1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-1-o...)
Show SMILES CN(C)CCC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H13Cl2NO/c1-14(2)6-5-11(15)8-3-4-9(12)10(13)7-8/h3-4,7H,5-6H2,1-2H3
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1.57E+4n/an/an/an/an/an/an/an/a



University of Chicago

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A


J Biol Chem 282: 23129-39 (2007)


Article DOI: 10.1074/jbc.M701857200
BindingDB Entry DOI: 10.7270/Q2H41SB1
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196052
PNG
(CHEMBL3933798)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CSCc(c3)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N
Show InChI InChI=1S/C68H98N16O15S3/c1-36(2)22-44-60(91)78-47(23-37(3)4)66(97)84-21-11-16-53(84)68(99)83-20-10-15-52(83)65(96)81-50-35-102-32-42-25-40(24-41(26-42)31-101-34-49(79-57(88)38(5)69)63(94)74-43(59(90)75-44)17-18-54(70)85)30-100-33-48(58(89)73-29-56(72)87)80-62(93)46(28-55(71)86)76-61(92)45(27-39-12-7-6-8-13-39)77-64(95)51-14-9-19-82(51)67(50)98/h6-8,12-13,24-26,36-38,43-53H,9-11,14-23,27-35,69H2,1-5H3,(H2,70,85)(H2,71,86)(H2,72,87)(H,73,89)(H,74,94)(H,75,90)(H,76,92)(H,77,95)(H,78,91)(H,79,88)(H,80,93)(H,81,96)/t38-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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1.93E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50195939
PNG
(CHEMBL3948181)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSCc(c3)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N
Show InChI InChI=1S/C64H100N18O14S3/c1-7-34(4)51-60(93)75-42(22-33(2)3)62(95)82-21-11-15-48(82)63(96)81-20-10-14-47(81)59(92)78-45-32-99-29-39-24-37(23-38(25-39)28-98-31-44(76-52(85)35(5)65)56(89)72-36(6)53(86)79-51)27-97-30-43(54(87)71-26-50(67)84)77-55(88)40(12-8-18-70-64(68)69)73-58(91)46-13-9-19-80(46)61(94)41(74-57(45)90)16-17-49(66)83/h23-25,33-36,40-48,51H,7-22,26-32,65H2,1-6H3,(H2,66,83)(H2,67,84)(H,71,87)(H,72,89)(H,73,91)(H,74,90)(H,75,93)(H,76,85)(H,77,88)(H,78,92)(H,79,86)(H4,68,69,70)/t34-,35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-/m0/s1
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2.15E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196047
PNG
(CHEMBL3959901)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CSCc2cc3CSC[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSCc(c3)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N
Show InChI InChI=1S/C64H100N18O14S3/c1-7-34(4)51-60(93)75-42(22-33(2)3)62(95)82-21-11-15-48(82)63(96)81-20-10-14-47(81)59(92)78-45-32-99-29-39-24-37(23-38(25-39)28-98-31-44(76-52(85)35(5)65)56(89)72-36(6)53(86)79-51)27-97-30-43(54(87)71-26-50(67)84)77-55(88)40(12-8-18-70-64(68)69)73-58(91)46-13-9-19-80(46)61(94)41(74-57(45)90)16-17-49(66)83/h23-25,33-36,40-48,51H,7-22,26-32,65H2,1-6H3,(H2,66,83)(H2,67,84)(H,71,87)(H,72,89)(H,73,91)(H,74,90)(H,75,93)(H,76,85)(H,77,88)(H,78,92)(H,79,86)(H4,68,69,70)/t34-,35-,36-,40-,41-,42-,43+,44-,45-,46-,47-,48-,51-/m0/s1
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2.15E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196055
PNG
(CHEMBL3932742)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](CSCc(c3)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N)[C@@H](C)O
Show InChI InChI=1S/C67H102N16O19S3/c1-32(2)19-41-58(93)75-43(20-33(3)4)65(100)83-18-10-13-49(83)66(101)81-16-8-11-47(81)63(98)78-46-31-105-28-39-22-37(21-38(23-39)27-104-30-45(76-55(90)34(5)68)60(95)79-53(35(6)84)64(99)74-41)26-103-29-44(56(91)71-25-51(70)87)77-57(92)40(14-15-50(69)86)72-59(94)42(24-52(88)89)73-62(97)48-12-9-17-82(48)67(102)54(36(7)85)80-61(46)96/h21-23,32-36,40-49,53-54,84-85H,8-20,24-31,68H2,1-7H3,(H2,69,86)(H2,70,87)(H,71,91)(H,72,94)(H,73,97)(H,74,99)(H,75,93)(H,76,90)(H,77,92)(H,78,98)(H,79,95)(H,80,96)(H,88,89)/t34-,35+,36+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-/m0/s1
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3.21E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Staphylococcus aureus)
BDBM50196063
PNG
(CHEMBL3914772)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CSCc(c3)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N
Show InChI InChI=1S/C66H103N21O17S3/c1-6-35(4)55-63(102)82-42(18-34(2)3)64(103)87-17-9-12-47(87)65(104)86-16-8-11-46(86)62(101)84-44-32-106-29-38-19-37(20-39(21-38)30-107-33-45(83-56(95)36(5)67)61(100)81-41(13-14-48(68)88)58(97)77-27-54(94)85-55)28-105-31-43(59(98)75-22-49(69)89)80-52(92)25-74-50(90)23-73-51(91)24-76-57(96)40(10-7-15-72-66(70)71)79-53(93)26-78-60(44)99/h19-21,34-36,40-47,55H,6-18,22-33,67H2,1-5H3,(H2,68,88)(H2,69,89)(H,73,91)(H,74,90)(H,75,98)(H,76,96)(H,77,97)(H,78,99)(H,79,93)(H,80,92)(H,81,100)(H,82,102)(H,83,95)(H,84,101)(H,85,94)(H4,70,71,72)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,55-/m0/s1
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4.20E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...


ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair
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