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Found 21 hits Enz. Inhib. hit(s) with Target = 'MurE'   
Target
(Institution)
LigandTarget
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
MurE


(Staphylococcus aureus)
BDBM119108
PNG
(MurE inhibitor (compound 50))
Show SMILES C[C@H](NC(=O)CCCCCOP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)n1ccc(=O)[nH]c1=O)C(=O)NC(CCP([O-])(=O)CC(CCCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O
Show InChI InChI=1S/C30H50N5O22P3/c1-16(25(40)33-19(29(45)46)10-13-58(48,49)15-17(27(41)42)6-5-7-18(31)28(43)44)32-21(36)8-3-2-4-12-54-59(50,51)57-60(52,53)55-14-20-23(38)24(39)26(56-20)35-11-9-22(37)34-30(35)47/h9,11,16-20,23-24,26,38-39H,2-8,10,12-15,31H2,1H3,(H,32,36)(H,33,40)(H,41,42)(H,43,44)(H,45,46)(H,48,49)(H,50,51)(H,52,53)(H,34,37,47)/p-5/t16-,17?,18?,19?,20?,23?,24?,26?/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Bioorg Chem 55: 2-15 (2014)

More data for this
Ligand-Target Pair
MurE


(Staphylococcus aureus)
BDBM50248217
PNG
(1-(4-Methoxyphenylsulfonamido)-3-morpholinopropan-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(CN1CCOCC1)OP(O)(O)=O
Show InChI InChI=1S/C14H23N2O8PS/c1-22-12-2-4-14(5-3-12)26(20,21)15-10-13(24-25(17,18)19)11-16-6-8-23-9-7-16/h2-5,13,15H,6-11H2,1H3,(H2,17,18,19)
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n/an/a 6.00E+3n/an/an/an/a8.037



University of Ljubljana



Assay Description
Compounds were tested for their inhibition of the addition of L-Ala, D-Glu, L-Lys or D-Ala-D-Ala to nucleotide precursors catalyzed by MurC from Esch...


Bioorg Chem 37: 217-22 (2009)

More data for this
Ligand-Target Pair
MurE


(Staphylococcus aureus)
BDBM119123
PNG
(MurD/E/F inhibitor (compound 69))
Show SMILES Oc1ccc(C=C2SC(S)=NC2=O)c(O)c1O
Show InChI InChI=1S/C10H7NO4S2/c12-5-2-1-4(7(13)8(5)14)3-6-9(15)11-10(16)17-6/h1-3,12-14H,(H,11,15,16)
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Bioorg Chem 55: 2-15 (2014)

More data for this
Ligand-Target Pair
MurE


(Staphylococcus aureus)
BDBM119122
PNG
(MurA/B/C/D/E inhibitor (compound 67))
Show SMILES FC(F)(F)c1ccc(cc1)C1C(=O)OC(=Cc2cccc3ccccc23)C1=O
Show InChI InChI=1S/C22H13F3O3/c23-22(24,25)16-10-8-14(9-11-16)19-20(26)18(28-21(19)27)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,19H
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Bioorg Chem 55: 2-15 (2014)

More data for this
Ligand-Target Pair
MurE


(Staphylococcus aureus)
BDBM119107
PNG
(MurD/E inhibitor (compound 49))
Show SMILES OC(=O)CC[C@@H](NC(=O)c1cccc(NCc2ccc(C=C3SC(S)=NC3=O)cc2)c1)C(O)=O
Show InChI InChI=1S/C23H21N3O6S2/c27-19(28)9-8-17(22(31)32)25-20(29)15-2-1-3-16(11-15)24-12-14-6-4-13(5-7-14)10-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/t17-/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Bioorg Chem 55: 2-15 (2014)

More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase


(Escherichia coli (strain K12))
BDBM50046827
PNG
(CHEMBL3310467)
Show SMILES Clc1ccc(cc1)N1C(=S)NC(=O)\C(=C\c2cc3ccccc3[nH]2)C1=O
Show InChI InChI=1S/C19H12ClN3O2S/c20-12-5-7-14(8-6-12)23-18(25)15(17(24)22-19(23)26)10-13-9-11-3-1-2-4-16(11)21-13/h1-10,21H,(H,22,24,26)/b15-10-
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n/an/a 4.40E+4n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurE after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay


Bioorg Med Chem 22: 4124-34 (2014)

More data for this
Ligand-Target Pair
MurE


(Staphylococcus aureus)
BDBM85276
PNG
(HEA derivative, 7c | MurC/D/E/F inhibitor (compoun...)
Show SMILES OP(O)(=O)OC(CNS(=O)(=O)c1ccc(cc1)C(F)(F)F)CN1CCOCC1
Show InChI InChI=1S/C14H20F3N2O7PS/c15-14(16,17)11-1-3-13(4-2-11)28(23,24)18-9-12(26-27(20,21)22)10-19-5-7-25-8-6-19/h1-4,12,18H,5-10H2,(H2,20,21,22)
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n/an/a 5.70E+4n/an/an/an/a8.037



University of Ljubljana



Assay Description
Compounds were tested for their inhibition of the addition of L-Ala, D-Glu, L-Lys or D-Ala-D-Ala to nucleotide precursors catalyzed by MurC from Esch...


Bioorg Chem 37: 217-22 (2009)

More data for this
Ligand-Target Pair
MurE


(Staphylococcus aureus)
BDBM85276
PNG
(HEA derivative, 7c | MurC/D/E/F inhibitor (compoun...)
Show SMILES OP(O)(=O)OC(CNS(=O)(=O)c1ccc(cc1)C(F)(F)F)CN1CCOCC1
Show InChI InChI=1S/C14H20F3N2O7PS/c15-14(16,17)11-1-3-13(4-2-11)28(23,24)18-9-12(26-27(20,21)22)10-19-5-7-25-8-6-19/h1-4,12,18H,5-10H2,(H2,20,21,22)
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n/an/a 5.70E+4n/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Bioorg Chem 55: 2-15 (2014)

More data for this
Ligand-Target Pair
MurE


(Staphylococcus aureus)
BDBM85279
PNG
(HEA derivative, 7f)
Show SMILES CCc1ccc(cc1)S(=O)(=O)NCC(CN1CCOCC1)OP(O)(O)=O
Show InChI InChI=1S/C15H25N2O7PS/c1-2-13-3-5-15(6-4-13)26(21,22)16-11-14(24-25(18,19)20)12-17-7-9-23-10-8-17/h3-6,14,16H,2,7-12H2,1H3,(H2,18,19,20)
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n/an/a 6.10E+4n/an/an/an/a8.037



University of Ljubljana



Assay Description
Compounds were tested for their inhibition of the addition of L-Ala, D-Glu, L-Lys or D-Ala-D-Ala to nucleotide precursors catalyzed by MurC from Esch...


Bioorg Chem 37: 217-22 (2009)

More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase


(Escherichia coli (strain K12))
BDBM50046819
PNG
(CHEMBL3310465)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(Br)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H18BrN3O5S/c1-12-7-14(11-20-21(29)27-24(34-20)26-18-5-3-17(25)4-6-18)13(2)28(12)19-9-15(22(30)31)8-16(10-19)23(32)33/h3-11H,1-2H3,(H,30,31)(H,32,33)(H,26,27,29)/b20-11+
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n/an/a 8.90E+4n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurE after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay


Bioorg Med Chem 22: 4124-34 (2014)

More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase


(Escherichia coli (strain K12))
BDBM50046818
PNG
(CHEMBL3310464)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(Cl)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H18ClN3O5S/c1-12-7-14(11-20-21(29)27-24(34-20)26-18-5-3-17(25)4-6-18)13(2)28(12)19-9-15(22(30)31)8-16(10-19)23(32)33/h3-11H,1-2H3,(H,30,31)(H,32,33)(H,26,27,29)/b20-11+
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n/an/a 9.30E+4n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurE after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay


Bioorg Med Chem 22: 4124-34 (2014)

More data for this
Ligand-Target Pair
MurE


(Staphylococcus aureus)
BDBM85278
PNG
(HEA derivative, 7e)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCC(CN1CCOCC1)OP(O)(O)=O
Show InChI InChI=1S/C14H23N2O7PS/c1-12-2-4-14(5-3-12)25(20,21)15-10-13(23-24(17,18)19)11-16-6-8-22-9-7-16/h2-5,13,15H,6-11H2,1H3,(H2,17,18,19)
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n/an/a 1.20E+5n/an/an/an/a8.037



University of Ljubljana



Assay Description
Compounds were tested for their inhibition of the addition of L-Ala, D-Glu, L-Lys or D-Ala-D-Ala to nucleotide precursors catalyzed by MurC from Esch...


Bioorg Chem 37: 217-22 (2009)

More data for this
Ligand-Target Pair
MurE


(Staphylococcus aureus)
BDBM50248218
PNG
(1-(4-Fluorophenylsulfonamido)-3-morpholinopropan-2...)
Show SMILES OP(O)(=O)OC(CNS(=O)(=O)c1ccc(F)cc1)CN1CCOCC1
Show InChI InChI=1S/C13H20FN2O7PS/c14-11-1-3-13(4-2-11)25(20,21)15-9-12(23-24(17,18)19)10-16-5-7-22-8-6-16/h1-4,12,15H,5-10H2,(H2,17,18,19)
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n/an/a 1.20E+5n/an/an/an/a8.037



University of Ljubljana



Assay Description
Compounds were tested for their inhibition of the addition of L-Ala, D-Glu, L-Lys or D-Ala-D-Ala to nucleotide precursors catalyzed by MurC from Esch...


Bioorg Chem 37: 217-22 (2009)

More data for this
Ligand-Target Pair
MurE


(Staphylococcus aureus)
BDBM85277
PNG
(HEA derivative, 7d)
Show SMILES OP(O)(=O)OC(CNS(=O)(=O)c1cccc(c1)C(F)(F)F)CN1CCOCC1
Show InChI InChI=1S/C14H20F3N2O7PS/c15-14(16,17)11-2-1-3-13(8-11)28(23,24)18-9-12(26-27(20,21)22)10-19-4-6-25-7-5-19/h1-3,8,12,18H,4-7,9-10H2,(H2,20,21,22)
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n/an/a 1.60E+5n/an/an/an/a8.037



University of Ljubljana



Assay Description
Compounds were tested for their inhibition of the addition of L-Ala, D-Glu, L-Lys or D-Ala-D-Ala to nucleotide precursors catalyzed by MurC from Esch...


Bioorg Chem 37: 217-22 (2009)

More data for this
Ligand-Target Pair
MurE


(Staphylococcus aureus)
BDBM119109
PNG
(MurE inhibitor (compound 51))
Show SMILES C[C@@H](CS(=O)(=O)N[C@H](CCC(O)=O)C(O)=O)NS(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H24N2O8S2/c1-14(13-31(27,28)22-18(20(25)26)11-12-19(23)24)21-32(29,30)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14,18,21-22H,11-13H2,1H3,(H,23,24)(H,25,26)/t14-,18+/m0/s1
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n/an/a 1.81E+5n/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Bioorg Chem 55: 2-15 (2014)

More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase


(Escherichia coli (strain K12))
BDBM50046824
PNG
(CHEMBL3310458)
Show SMILES Cc1cc(\C=C2\C(=O)NC(=O)N(C2=O)c2ccc(Br)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C25H18BrN3O7/c1-12-7-14(13(2)28(12)19-9-15(23(32)33)8-16(10-19)24(34)35)11-20-21(30)27-25(36)29(22(20)31)18-5-3-17(26)4-6-18/h3-11H,1-2H3,(H,32,33)(H,34,35)(H,27,30,36)/b20-11-
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n/an/a 2.11E+5n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurE after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay


Bioorg Med Chem 22: 4124-34 (2014)

More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase


(Escherichia coli (strain K12))
BDBM50046814
PNG
(CHEMBL3310462)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(C)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C25H21N3O5S/c1-13-4-6-19(7-5-13)26-25-27-22(29)21(34-25)12-16-8-14(2)28(15(16)3)20-10-17(23(30)31)9-18(11-20)24(32)33/h4-12H,1-3H3,(H,30,31)(H,32,33)(H,26,27,29)/b21-12+
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n/an/a 2.45E+5n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurE after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay


Bioorg Med Chem 22: 4124-34 (2014)

More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase


(Escherichia coli (strain K12))
BDBM50046817
PNG
(CHEMBL3310463)
Show SMILES COc1ccc(cc1)\N=C1/NC(=O)\C(S1)=C/c1cc(C)n(c1C)-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C25H21N3O6S/c1-13-8-15(14(2)28(13)19-10-16(23(30)31)9-17(11-19)24(32)33)12-21-22(29)27-25(35-21)26-18-4-6-20(34-3)7-5-18/h4-12H,1-3H3,(H,30,31)(H,32,33)(H,26,27,29)/b21-12+
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n/an/a 3.03E+5n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurE after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay


Bioorg Med Chem 22: 4124-34 (2014)

More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase


(Escherichia coli (strain K12))
BDBM50046823
PNG
(CHEMBL3310457)
Show SMILES Cc1cc(\C=C2\C(=O)NC(=S)N(C2=O)c2ccccc2F)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C25H18FN3O6S/c1-12-7-14(13(2)28(12)17-9-15(23(32)33)8-16(10-17)24(34)35)11-18-21(30)27-25(36)29(22(18)31)20-6-4-3-5-19(20)26/h3-11H,1-2H3,(H,32,33)(H,34,35)(H,27,30,36)/b18-11-
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n/an/a 3.11E+5n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurE after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay


Bioorg Med Chem 22: 4124-34 (2014)

More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase


(Escherichia coli (strain K12))
BDBM50046822
PNG
(CHEMBL3310456)
Show SMILES CCc1ccc(cc1)N1C(=O)NC(=O)\C(=C\c2cc(C)n(c2C)-c2cc(cc(c2)C(O)=O)C(O)=O)C1=O
Show InChI InChI=1S/C27H23N3O7/c1-4-16-5-7-20(8-6-16)30-24(32)22(23(31)28-27(30)37)13-17-9-14(2)29(15(17)3)21-11-18(25(33)34)10-19(12-21)26(35)36/h5-13H,4H2,1-3H3,(H,33,34)(H,35,36)(H,28,31,37)/b22-13-
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n/an/a 3.30E+5n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurE after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay


Bioorg Med Chem 22: 4124-34 (2014)

More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase


(Escherichia coli (strain K12))
BDBM50046815
PNG
(CHEMBL3310461)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccccc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H19N3O5S/c1-13-8-15(12-20-21(28)26-24(33-20)25-18-6-4-3-5-7-18)14(2)27(13)19-10-16(22(29)30)9-17(11-19)23(31)32/h3-12H,1-2H3,(H,29,30)(H,31,32)(H,25,26,28)/b20-12+
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PubMed
n/an/a 4.94E+5n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurE after 15 mins in presence of 0.005% Triton X-114 by Malachite green assay


Bioorg Med Chem 22: 4124-34 (2014)

More data for this
Ligand-Target Pair