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PubMed code 25282649

Compile data set for download or QSAR
Found 19 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
Sortase


(Staphylococcus aureus)
BDBM50030337
PNG
(CHEMBL3343843)
Show SMILES Fc1cccc2sn(CCC(=O)NNC(=O)C34CC5CC(CC(C5)C3)C4)c(=O)c12
Show InChI InChI=1S/C21H24FN3O3S/c22-15-2-1-3-16-18(15)19(27)25(29-16)5-4-17(26)23-24-20(28)21-9-12-6-13(10-21)8-14(7-12)11-21/h1-3,12-14H,4-11H2,(H,23,26)(H,24,28)
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PubMed
n/an/a 3.39E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030335
PNG
(CHEMBL3343842)
Show SMILES O=C(Cn1sc2ccccc2c1=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H23N3O3S/c24-17(11-23-18(25)15-3-1-2-4-16(15)27-23)21-22-19(26)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11H2,(H,21,24)(H,22,26)
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PubMed
n/an/a 3.80E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030322
PNG
(CHEMBL3343832)
Show SMILES O=C(CCn1sc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H24N2O2S/c23-18(5-6-22-19(24)16-3-1-2-4-17(16)25-22)21-20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15H,5-12H2,(H,21,23)
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PubMed
n/an/a 3.81E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030321
PNG
(CHEMBL3343831)
Show SMILES CC12CC3(C)CC(O)(C1)CC(C2)(C3)NC(=O)Cn1sc2ccccc2c1=O
Show InChI InChI=1S/C21H26N2O3S/c1-18-8-19(2)10-20(9-18,13-21(26,11-18)12-19)22-16(24)7-23-17(25)14-5-3-4-6-15(14)27-23/h3-6,26H,7-13H2,1-2H3,(H,22,24)
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PubMed
n/an/a 3.87E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030329
PNG
(CHEMBL3343839)
Show SMILES CC12CC3(C)CC(O)(C1)CC(C2)(C3)NC(=O)CCn1sc2cccc(F)c2c1=O
Show InChI InChI=1S/C22H27FN2O3S/c1-19-8-20(2)10-21(9-19,13-22(28,11-19)12-20)24-16(26)6-7-25-18(27)17-14(23)4-3-5-15(17)29-25/h3-5,28H,6-13H2,1-2H3,(H,24,26)
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PubMed
n/an/a 3.96E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030327
PNG
(CHEMBL3343837)
Show SMILES Fc1cccc2sn(CCC(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)c12
Show InChI InChI=1S/C20H23FN2O2S/c21-15-2-1-3-16-18(15)19(25)23(26-16)5-4-17(24)22-20-9-12-6-13(10-20)8-14(7-12)11-20/h1-3,12-14H,4-11H2,(H,22,24)
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PubMed
n/an/a 4.01E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030328
PNG
(CHEMBL3343838)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)NC(=O)CCn1sc2cccc(F)c2c1=O
Show InChI InChI=1S/C22H27FN2O2S/c1-20-8-14-9-21(2,11-20)13-22(10-14,12-20)24-17(26)6-7-25-19(27)18-15(23)4-3-5-16(18)28-25/h3-5,14H,6-13H2,1-2H3,(H,24,26)
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PubMed
n/an/a 4.07E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030336
PNG
(CHEMBL3341779)
Show SMILES O=C(CCn1sc2ccccc2c1=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H25N3O3S/c25-18(5-6-24-19(26)16-3-1-2-4-17(16)28-24)22-23-20(27)21-10-13-7-14(11-21)9-15(8-13)12-21/h1-4,13-15H,5-12H2,(H,22,25)(H,23,27)
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PubMed
n/an/a 4.22E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030323
PNG
(CHEMBL3343833)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)NC(=O)CCn1sc2ccccc2c1=O
Show InChI InChI=1S/C22H28N2O2S/c1-20-9-15-10-21(2,12-20)14-22(11-15,13-20)23-18(25)7-8-24-19(26)16-5-3-4-6-17(16)27-24/h3-6,15H,7-14H2,1-2H3,(H,23,25)
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PubMed
n/an/a 4.62E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030320
PNG
(CHEMBL3343830)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)NC(=O)Cn1sc2ccccc2c1=O
Show InChI InChI=1S/C21H26N2O2S/c1-19-7-14-8-20(2,11-19)13-21(9-14,12-19)22-17(24)10-23-18(25)15-5-3-4-6-16(15)26-23/h3-6,14H,7-13H2,1-2H3,(H,22,24)
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PubMed
n/an/a 4.99E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030334
PNG
(CHEMBL3343841)
Show SMILES COC(=O)C12CC3CC(CC(C3)(C1)NC(=O)CCn1sc3cccc(F)c3c1=O)C2
Show InChI InChI=1S/C22H25FN2O4S/c1-29-20(28)21-8-13-7-14(9-21)11-22(10-13,12-21)24-17(26)5-6-25-19(27)18-15(23)3-2-4-16(18)30-25/h2-4,13-14H,5-12H2,1H3,(H,24,26)
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n/an/a 5.06E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030326
PNG
(CHEMBL3343836)
Show SMILES COC(=O)C12CC3CC(CC(C3)(C1)NC(=O)CCn1sc3ccccc3c1=O)C2
Show InChI InChI=1S/C22H26N2O4S/c1-28-20(27)21-9-14-8-15(10-21)12-22(11-14,13-21)23-18(25)6-7-24-19(26)16-4-2-3-5-17(16)29-24/h2-5,14-15H,6-13H2,1H3,(H,23,25)
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PubMed
n/an/a 5.08E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM34709
PNG
(MLS000567780 | N-(1-adamantyl)-2-(3-keto-1,2-benzo...)
Show SMILES O=C(Cn1sc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C19H22N2O2S/c22-17(11-21-18(23)15-3-1-2-4-16(15)24-21)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,22)
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PubMed
n/an/a 6.11E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030330
PNG
(CHEMBL3343840)
Show SMILES OC12CC3CC(C1)CC(C3)(C2)NC(=O)CCn1sc2cccc(F)c2c1=O
Show InChI InChI=1S/C20H23FN2O3S/c21-14-2-1-3-15-17(14)18(25)23(27-15)5-4-16(24)22-19-7-12-6-13(8-19)10-20(26,9-12)11-19/h1-3,12-13,26H,4-11H2,(H,22,24)
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PubMed
n/an/a 6.26E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030325
PNG
(CHEMBL3343835)
Show SMILES OC12CC3CC(C1)CC(C3)(C2)NC(=O)CCn1sc2ccccc2c1=O
Show InChI InChI=1S/C20H24N2O3S/c23-17(5-6-22-18(24)15-3-1-2-4-16(15)26-22)21-19-8-13-7-14(9-19)11-20(25,10-13)12-19/h1-4,13-14,25H,5-12H2,(H,21,23)
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n/an/a 6.44E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030324
PNG
(CHEMBL3343834)
Show SMILES CC12CC3(C)CC(O)(C1)CC(C2)(C3)NC(=O)CCn1sc2ccccc2c1=O
Show InChI InChI=1S/C22H28N2O3S/c1-19-9-20(2)11-21(10-19,14-22(27,12-19)13-20)23-17(25)7-8-24-18(26)15-5-3-4-6-16(15)28-24/h3-6,27H,7-14H2,1-2H3,(H,23,25)
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n/an/a 7.06E+3n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50030338
PNG
(CHEMBL3343844)
Show SMILES OC(=O)CCn1sc2ccccc2c1=O
Show InChI InChI=1S/C10H9NO3S/c12-9(13)5-6-11-10(14)7-3-1-2-4-8(7)15-11/h1-4H,5-6H2,(H,12,13)
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n/an/a 1.28E+4n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(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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n/an/a 1.69E+4n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
Sortase


(Staphylococcus aureus)
BDBM50125084
PNG
((ethenylsulfonyl)benzene | CHEMBL165058 | Ethenesu...)
Show SMILES C=CS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2
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PubMed
n/an/a 7.36E+5n/an/an/an/an/an/a



University of Latvia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr prior to substrate addition measured at 1 ...


Bioorg Med Chem 22: 5988-6003 (2014)


Article DOI: 10.1016/j.bmc.2014.09.011
BindingDB Entry DOI: 10.7270/Q2JM2C77
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%