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Compile Data Set for Download or QSAR

Found 83 hits with Last Name = 'blanot' and Initial = 'd'   
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
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--L-lysine ligase


(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)


Article DOI: 10.1016/j.bioorg.2009.09.001
BindingDB Entry DOI: 10.7270/Q2D21W5D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447032
PNG
(CHEMBL3116334)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#8]-c1ccc(Cl)c(c1)-[#6](=O)-[#7]-c1sc2-[#6]-[#7](-[#6]-c3ccc(-[#8])cc3)-[#6]-[#6]-c2c1C#N
Show InChI InChI=1S/C25H25ClN6O3S/c26-21-6-5-17(35-10-8-30-25(28)29)11-19(21)23(34)31-24-20(12-27)18-7-9-32(14-22(18)36-24)13-15-1-3-16(33)4-2-15/h1-6,11,33H,7-10,13-14H2,(H,31,34)(H4,28,29,30)
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447035
PNG
(CHEMBL3116331)
Show SMILES [#6]-[#8]-[#6](=O)-c1ccc(-[#6]-[#7]-2-[#6]-[#6]-c3c(-[#6]-2)sc(-[#7]-[#6](=O)-c2cc(-[#8]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])ccc2Cl)c3C#N)cc1
Show InChI InChI=1S/C27H27ClN6O4S/c1-37-26(36)17-4-2-16(3-5-17)14-34-10-8-19-21(13-29)25(39-23(19)15-34)33-24(35)20-12-18(6-7-22(20)28)38-11-9-32-27(30)31/h2-7,12H,8-11,14-15H2,1H3,(H,33,35)(H4,30,31,32)
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n/an/a 3.70E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447044
PNG
(CHEMBL3112645)
Show SMILES NCCOc1ccc(Cl)c(c1)C(=O)Nc1sc2CN(Cc3ccccc3)CCc2c1C#N
Show InChI InChI=1S/C24H23ClN4O2S/c25-21-7-6-17(31-11-9-26)12-19(21)23(30)28-24-20(13-27)18-8-10-29(15-22(18)32-24)14-16-4-2-1-3-5-16/h1-7,12H,8-11,14-15,26H2,(H,28,30)
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n/an/a 5.10E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447037
PNG
(CHEMBL3116329)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#8]-c1ccc(Cl)c(c1)-[#6](=O)-[#7]-c1sc2-[#6]-[#7](-[#6]-c3ccccc3)-[#6]-[#6]-c2c1C#N
Show InChI InChI=1S/C25H25ClN6O2S/c26-21-7-6-17(34-11-9-30-25(28)29)12-19(21)23(33)31-24-20(13-27)18-8-10-32(15-22(18)35-24)14-16-4-2-1-3-5-16/h1-7,12H,8-11,14-15H2,(H,31,33)(H4,28,29,30)
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n/an/a 5.50E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--L-lysine ligase


(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)


Article DOI: 10.1016/j.bioorg.2009.09.001
BindingDB Entry DOI: 10.7270/Q2D21W5D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447048
PNG
(CHEMBL3112637)
Show SMILES NCCOc1ccc(Cl)c(c1)C(=O)Nc1sc2CC(CCc2c1C#N)c1ccc(O)cc1
Show InChI InChI=1S/C24H22ClN3O3S/c25-21-8-6-17(31-10-9-26)12-19(21)23(30)28-24-20(13-27)18-7-3-15(11-22(18)32-24)14-1-4-16(29)5-2-14/h1-2,4-6,8,12,15,29H,3,7,9-11,26H2,(H,28,30)
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n/an/a 5.80E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447033
PNG
(CHEMBL3116333)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#8]-c1ccc(Cl)c(c1)-[#6](=O)-[#7]-c1sc2-[#6]-[#7](-[#6]-c3ccc(cc3)C#N)-[#6]-[#6]-c2c1C#N
Show InChI InChI=1S/C26H24ClN7O2S/c27-22-6-5-18(36-10-8-32-26(30)31)11-20(22)24(35)33-25-21(13-29)19-7-9-34(15-23(19)37-25)14-17-3-1-16(12-28)2-4-17/h1-6,11H,7-10,14-15H2,(H,33,35)(H4,30,31,32)
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n/an/a 6.10E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--L-lysine ligase


(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)


Article DOI: 10.1016/j.bioorg.2009.09.001
BindingDB Entry DOI: 10.7270/Q2D21W5D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447036
PNG
(CHEMBL3116330)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#7]-2-[#6]-[#6]-c3c(-[#6]-2)sc(-[#7]-[#6](=O)-c2cc(-[#8]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])ccc2Cl)c3C#N)cc1
Show InChI InChI=1S/C26H27ClN6O3S/c1-35-17-4-2-16(3-5-17)14-33-10-8-19-21(13-28)25(37-23(19)15-33)32-24(34)20-12-18(6-7-22(20)27)36-11-9-31-26(29)30/h2-7,12H,8-11,14-15H2,1H3,(H,32,34)(H4,29,30,31)
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n/an/a 6.10E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447050
PNG
(CHEMBL3112632)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#8]-c1ccc(Cl)c(c1)-[#6](=O)-[#7]-c1sc2-[#6]-[#6]-[#6]-[#6]-c2c1C#N
Show InChI InChI=1S/C19H20ClN5O2S/c20-15-6-5-11(27-8-7-24-19(22)23)9-13(15)17(26)25-18-14(10-21)12-3-1-2-4-16(12)28-18/h5-6,9H,1-4,7-8H2,(H,25,26)(H4,22,23,24)
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n/an/a 7.50E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447049
PNG
(CHEMBL3112633)
Show SMILES NC(=N)NCCCOc1ccc(Cl)c(c1)C(=O)Nc1sc2CCCCc2c1C#N
Show InChI InChI=1S/C20H22ClN5O2S/c21-16-7-6-12(28-9-3-8-25-20(23)24)10-14(16)18(27)26-19-15(11-22)13-4-1-2-5-17(13)29-19/h6-7,10H,1-5,8-9H2,(H,26,27)(H4,23,24,25)
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n/an/a 7.80E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM50176461
PNG
(2-(hydroxy-{1-[(R)-2-(4-nitro-phenylmethanesulfony...)
Show SMILES C[C@@H](NS(=O)(=O)Cc1ccc(cc1)[N+]([O-])=O)C(=O)NC(C)P(O)(=O)CC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C18H26N3O11PS/c1-11(20-34(31,32)10-13-3-6-15(7-4-13)21(27)28)17(24)19-12(2)33(29,30)9-14(18(25)26)5-8-16(22)23/h3-4,6-7,11-12,14,20H,5,8-10H2,1-2H3,(H,19,24)(H,22,23)(H,25,26)(H,29,30)/t11-,12?,14?/m1/s1
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n/an/a 7.80E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against MurD from Escherichia coli


Bioorg Med Chem Lett 16: 343-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.086
BindingDB Entry DOI: 10.7270/Q2FF3RZX
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26455
PNG
((2R)-2-({6-[(4-cyano-2-fluorophenyl)methoxy]naphth...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCc3ccc(cc3F)C#N)ccc2c1)C(O)=O |r|
Show InChI InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1
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n/an/a 8.50E+4n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM50176463
PNG
(2-{[1-((E)-3-benzo[1,3]dioxol-5-yl-acryloylamino)-...)
Show SMILES CC(NC(=O)C=Cc1ccc2OCOc2c1)P(O)(=O)CC(CCC(O)=O)C(O)=O |w:5.4|
Show InChI InChI=1S/C18H22NO9P/c1-11(29(25,26)9-13(18(23)24)4-7-17(21)22)19-16(20)6-3-12-2-5-14-15(8-12)28-10-27-14/h2-3,5-6,8,11,13H,4,7,9-10H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
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n/an/a 9.50E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against MurD from Escherichia coli


Bioorg Med Chem Lett 16: 343-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.086
BindingDB Entry DOI: 10.7270/Q2FF3RZX
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26454
PNG
((2R)-2-({6-[(4-cyano-2-methoxyphenyl)methoxy]napht...)
Show SMILES COc1cc(ccc1COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O)C#N |r|
Show InChI InChI=1S/C24H22N2O8S/c1-33-22-10-15(13-25)2-3-18(22)14-34-19-6-4-17-12-20(7-5-16(17)11-19)35(31,32)26-21(24(29)30)8-9-23(27)28/h2-7,10-12,21,26H,8-9,14H2,1H3,(H,27,28)(H,29,30)/t21-/m1/s1
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n/an/a 1.00E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Streptococcus pneumoniae)
BDBM50176464
PNG
(2-[(1-benzyloxycarbonylamino-ethyl)-hydroxy-phosph...)
Show SMILES CC(NC(=O)OCc1ccccc1)P(O)(=O)CC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C16H22NO8P/c1-11(17-16(22)25-9-12-5-3-2-4-6-12)26(23,24)10-13(15(20)21)7-8-14(18)19/h2-6,11,13H,7-10H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)
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n/an/a 1.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against MurD from Streptococcus pneumoniae


Bioorg Med Chem Lett 16: 343-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.086
BindingDB Entry DOI: 10.7270/Q2FF3RZX
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447045
PNG
(CHEMBL3112644)
Show SMILES FC(F)(F)C(=O)NCCOc1ccc(Cl)c(c1)C(=O)Nc1sc2CN(Cc3ccc(cc3)-n3cnnn3)CCc2c1C#N
Show InChI InChI=1S/C27H22ClF3N8O3S/c28-22-6-5-18(42-10-8-33-26(41)27(29,30)31)11-20(22)24(40)35-25-21(12-32)19-7-9-38(14-23(19)43-25)13-16-1-3-17(4-2-16)39-15-34-36-37-39/h1-6,11,15H,7-10,13-14H2,(H,33,41)(H,35,40)
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n/an/a 1.03E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26453
PNG
((2R)-2-({6-[(4-cyanophenyl)methoxy]naphthalene-2-}...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCc3ccc(cc3)C#N)ccc2c1)C(O)=O |r|
Show InChI InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-18-12-20(8-6-17(18)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1
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n/an/a 1.05E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447040
PNG
(CHEMBL3116326)
Show SMILES NCCOc1ccc(Cl)c(c1)C(=O)Nc1sc2CN(Cc3ccc(cc3)C#N)CCc2c1C#N
Show InChI InChI=1S/C25H22ClN5O2S/c26-22-6-5-18(33-10-8-27)11-20(22)24(32)30-25-21(13-29)19-7-9-31(15-23(19)34-25)14-17-3-1-16(12-28)2-4-17/h1-6,11H,7-10,14-15,27H2,(H,30,32)
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n/an/a 1.07E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447038
PNG
(CHEMBL3116328)
Show SMILES COC(=O)c1ccc(CN2CCc3c(C2)sc(NC(=O)c2cc(OCCN)ccc2Cl)c3C#N)cc1
Show InChI InChI=1S/C26H25ClN4O4S/c1-34-26(33)17-4-2-16(3-5-17)14-31-10-8-19-21(13-29)25(36-23(19)15-31)30-24(32)20-12-18(35-11-9-28)6-7-22(20)27/h2-7,12H,8-11,14-15,28H2,1H3,(H,30,32)
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n/an/a 1.09E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447034
PNG
(CHEMBL3116332)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#8]-c1ccc(Cl)c(c1)-[#6](=O)-[#7]-c1sc2-[#6]-[#7](-[#6]-c3cccc(-[#8])c3)-[#6]-[#6]-c2c1C#N
Show InChI InChI=1S/C25H25ClN6O3S/c26-21-5-4-17(35-9-7-30-25(28)29)11-19(21)23(34)31-24-20(12-27)18-6-8-32(14-22(18)36-24)13-15-2-1-3-16(33)10-15/h1-5,10-11,33H,6-9,13-14H2,(H,31,34)(H4,28,29,30)
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n/an/a 1.17E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447041
PNG
(CHEMBL3112648)
Show SMILES NCCOc1ccc(Cl)c(c1)C(=O)Nc1sc2CN(Cc3cccc(O)c3)CCc2c1C#N
Show InChI InChI=1S/C24H23ClN4O3S/c25-21-5-4-17(32-9-7-26)11-19(21)23(31)28-24-20(12-27)18-6-8-29(14-22(18)33-24)13-15-2-1-3-16(30)10-15/h1-5,10-11,30H,6-9,13-14,26H2,(H,28,31)
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n/an/a 1.19E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--L-lysine ligase


(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)


Article DOI: 10.1016/j.bioorg.2009.09.001
BindingDB Entry DOI: 10.7270/Q2D21W5D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--L-lysine ligase


(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)


Article DOI: 10.1016/j.bioorg.2009.09.001
BindingDB Entry DOI: 10.7270/Q2D21W5D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26456
PNG
((2R)-2-({7-[(4-cyanophenyl)methoxy]naphthalene-2-}...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2ccc(OCc3ccc(cc3)C#N)cc2c1)C(O)=O |r|
Show InChI InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-17-6-8-20(12-18(17)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1
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n/an/a 1.22E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447043
PNG
(CHEMBL3112646)
Show SMILES COc1ccc(CN2CCc3c(C2)sc(NC(=O)c2cc(OCCN)ccc2Cl)c3C#N)cc1
Show InChI InChI=1S/C25H25ClN4O3S/c1-32-17-4-2-16(3-5-17)14-30-10-8-19-21(13-28)25(34-23(19)15-30)29-24(31)20-12-18(33-11-9-27)6-7-22(20)26/h2-7,12H,8-11,14-15,27H2,1H3,(H,29,31)
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n/an/a 1.25E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447055
PNG
(CHEMBL3112590)
Show SMILES Clc1cnn(COc2cccc(c2)C(=O)Nc2sc3CCCc3c2C#N)c1
Show InChI InChI=1S/C19H15ClN4O2S/c20-13-9-22-24(10-13)11-26-14-4-1-3-12(7-14)18(25)23-19-16(8-21)15-5-2-6-17(15)27-19/h1,3-4,7,9-10H,2,5-6,11H2,(H,23,25)
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n/an/a 1.26E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447052
PNG
(CHEMBL3112630)
Show SMILES NCCCOc1ccc(Cl)c(c1)C(=O)Nc1sc2CCCCc2c1C#N
Show InChI InChI=1S/C19H20ClN3O2S/c20-16-7-6-12(25-9-3-8-21)10-14(16)18(24)23-19-15(11-22)13-4-1-2-5-17(13)26-19/h6-7,10H,1-5,8-9,21H2,(H,23,24)
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n/an/a 1.28E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26452
PNG
((2R)-2-{[6-(3-phenylpropoxy)naphthalene-2-]sulfona...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCCCc3ccccc3)ccc2c1)C(O)=O |r|
Show InChI InChI=1S/C24H25NO7S/c26-23(27)13-12-22(24(28)29)25-33(30,31)21-11-9-18-15-20(10-8-19(18)16-21)32-14-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,15-16,22,25H,4,7,12-14H2,(H,26,27)(H,28,29)/t22-/m1/s1
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n/an/a 1.32E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Escherichia coli)
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 1.50E+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)


Article DOI: 10.1016/j.bioorg.2009.09.001
BindingDB Entry DOI: 10.7270/Q2D21W5D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447046
PNG
(CHEMBL3112640)
Show SMILES COc1ccc(CN2CCc3c(C2)sc(NC(=O)c2cc(OCCNC(=O)C(F)(F)F)ccc2Cl)c3C#N)cc1
Show InChI InChI=1S/C27H24ClF3N4O4S/c1-38-17-4-2-16(3-5-17)14-35-10-8-19-21(13-32)25(40-23(19)15-35)34-24(36)20-12-18(6-7-22(20)28)39-11-9-33-26(37)27(29,30)31/h2-7,12H,8-11,14-15H2,1H3,(H,33,37)(H,34,36)
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n/an/a 1.54E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--L-lysine ligase


(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)


Article DOI: 10.1016/j.bioorg.2009.09.001
BindingDB Entry DOI: 10.7270/Q2D21W5D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447051
PNG
(CHEMBL3112631)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#8]-c1cccc(c1)-[#6](=O)-[#7]-c1sc2-[#6]-[#6]-[#6]-[#6]-c2c1C#N
Show InChI InChI=1S/C19H21N5O2S/c20-11-15-14-6-1-2-7-16(14)27-18(15)24-17(25)12-4-3-5-13(10-12)26-9-8-23-19(21)22/h3-5,10H,1-2,6-9H2,(H,24,25)(H4,21,22,23)
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n/an/a 1.67E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26445
PNG
((2R)-2-{[6-(pentyloxy)naphthalene-2-]sulfonamido}p...)
Show SMILES CCCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1
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n/an/a 1.70E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447053
PNG
(CHEMBL3112629)
Show SMILES NCCOc1ccc(Cl)c(c1)C(=O)Nc1sc2CCCCc2c1C#N
Show InChI InChI=1S/C18H18ClN3O2S/c19-15-6-5-11(24-8-7-20)9-13(15)17(23)22-18-14(10-21)12-3-1-2-4-16(12)25-18/h5-6,9H,1-4,7-8,20H2,(H,22,23)
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n/an/a 1.70E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447047
PNG
(CHEMBL3112639)
Show SMILES FC(F)(F)C(=O)NCCOc1ccc(Cl)c(c1)C(=O)Nc1sc2CN(Cc3ccccc3)CCc2c1C#N
Show InChI InChI=1S/C26H22ClF3N4O3S/c27-21-7-6-17(37-11-9-32-25(36)26(28,29)30)12-19(21)23(35)33-24-20(13-31)18-8-10-34(15-22(18)38-24)14-16-4-2-1-3-5-16/h1-7,12H,8-11,14-15H2,(H,32,36)(H,33,35)
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n/an/a 1.72E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26446
PNG
((2R)-2-{[6-(hexyloxy)naphthalene-2-]sulfonamido}pe...)
Show SMILES CCCCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H27NO7S/c1-2-3-4-5-12-29-17-8-6-16-14-18(9-7-15(16)13-17)30(27,28)22-19(21(25)26)10-11-20(23)24/h6-9,13-14,19,22H,2-5,10-12H2,1H3,(H,23,24)(H,25,26)/t19-/m1/s1
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n/an/a 1.76E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26464
PNG
((2R)-2-[(7-butoxynaphthalene-2-)sulfonamido]pentan...)
Show SMILES CCCCOc1ccc2ccc(cc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-13-5-7-16(12-14(13)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
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n/an/a 1.80E+5n/an/an/an/an/an/a



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26447
PNG
((2R)-2-{[6-(2-ethoxy-2-oxoethoxy)naphthalene-2-]su...)
Show SMILES CCOC(=O)COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H21NO9S/c1-2-28-18(23)11-29-14-5-3-13-10-15(6-4-12(13)9-14)30(26,27)20-16(19(24)25)7-8-17(21)22/h3-6,9-10,16,20H,2,7-8,11H2,1H3,(H,21,22)(H,24,25)/t16-/m1/s1
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n/an/a 1.92E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase


(Escherichia coli)
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 2.00E+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)


Article DOI: 10.1016/j.bioorg.2009.09.001
BindingDB Entry DOI: 10.7270/Q2D21W5D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Streptococcus pneumoniae)
BDBM50447054
PNG
(CHEMBL3112649)
Show SMILES NCCNS(=O)(=O)c1cc(C(=O)Nc2sc3CCCCc3c2C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C18H18Cl2N4O3S2/c19-13-8-14(20)16(29(26,27)23-6-5-21)7-11(13)17(25)24-18-12(9-22)10-3-1-2-4-15(10)28-18/h7-8,23H,1-6,21H2,(H,24,25)
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n/an/a 2.19E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate after 15 mins by malachite green assay


Eur J Med Chem 73: 83-96 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.031
BindingDB Entry DOI: 10.7270/Q20K2B1T
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26451
PNG
((2R)-2-{[6-(benzyloxy)naphthalene-2-]sulfonamido}p...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCc3ccccc3)ccc2c1)C(O)=O |r|
Show InChI InChI=1S/C22H21NO7S/c24-21(25)11-10-20(22(26)27)23-31(28,29)19-9-7-16-12-18(8-6-17(16)13-19)30-14-15-4-2-1-3-5-15/h1-9,12-13,20,23H,10-11,14H2,(H,24,25)(H,26,27)/t20-/m1/s1
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n/an/a 2.39E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Escherichia coli)
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 2.40E+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)


Article DOI: 10.1016/j.bioorg.2009.09.001
BindingDB Entry DOI: 10.7270/Q2D21W5D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Escherichia coli)
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 2.70E+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)


Article DOI: 10.1016/j.bioorg.2009.09.001
BindingDB Entry DOI: 10.7270/Q2D21W5D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26444
PNG
((2R)-2-[(6-butoxynaphthalene-2-)sulfonamido]pentan...)
Show SMILES CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
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n/an/a 2.80E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26443
PNG
((2R)-2-[(6-propoxynaphthalene-2-)sulfonamido]penta...)
Show SMILES CCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C18H21NO7S/c1-2-9-26-14-5-3-13-11-15(6-4-12(13)10-14)27(24,25)19-16(18(22)23)7-8-17(20)21/h3-6,10-11,16,19H,2,7-9H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1
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n/an/a 3.05E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase


(Escherichia coli)
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 3.60E+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)


Article DOI: 10.1016/j.bioorg.2009.09.001
BindingDB Entry DOI: 10.7270/Q2D21W5D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26450
PNG
((2R)-2-{[6-(cyclopentyloxy)naphthalene-2-]sulfonam...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(O)=O |r|
Show InChI InChI=1S/C20H23NO7S/c22-19(23)10-9-18(20(24)25)21-29(26,27)17-8-6-13-11-16(7-5-14(13)12-17)28-15-3-1-2-4-15/h5-8,11-12,15,18,21H,1-4,9-10H2,(H,22,23)(H,24,25)/t18-/m1/s1
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n/an/a 4.00E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



Assay Description
The compounds were tested for their ability to inhibit the addition of D-[14C]Glu to UMA. The radioactive substrate and product were separated by re...


J Med Chem 51: 7486-94 (2008)


Article DOI: 10.1021/jm800762u
BindingDB Entry DOI: 10.7270/Q2B27SMN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM50176462
PNG
(2-(hydroxy-{1-[(E)-(3-phenyl-acryloyl)amino]-ethyl...)
Show SMILES CC(NC(=O)C=Cc1ccccc1)P(O)(=O)CC(CCC(O)=O)C(O)=O |w:5.4|
Show InChI InChI=1S/C17H22NO7P/c1-12(18-15(19)9-7-13-5-3-2-4-6-13)26(24,25)11-14(17(22)23)8-10-16(20)21/h2-7,9,12,14H,8,10-11H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
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n/an/a 4.32E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against MurD from Escherichia coli


Bioorg Med Chem Lett 16: 343-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.086
BindingDB Entry DOI: 10.7270/Q2FF3RZX
More data for this
Ligand-Target Pair
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