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Compile Data Set for Download or QSAR

Found 145 hits Enz. Inhib. hit(s) with Target = 'UDP-N-acetylglucosamine 1-carboxyvinyltransferase'   
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-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM119091
PNG
(Feglymicin (compound 30))
Show SMILES CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)c1cc(O)cc(O)c1)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1cc(O)cc(O)c1)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1ccc(O)cc1)c1cc(O)cc(O)c1 |r|
Show InChI InChI=1S/C95H97N13O30/c1-43(2)73(99-90(132)78(50-27-59(113)37-60(114)28-50)101-84(126)72(96)46-10-18-55(109)19-11-46)85(127)106-81(53-33-65(119)40-66(120)34-53)93(135)103-77(49-16-24-58(112)25-17-49)89(131)108-82(54-35-67(121)41-68(122)36-54)94(136)104-76(48-14-22-57(111)23-15-48)88(130)107-79(51-29-61(115)38-62(116)30-51)91(133)100-74(44(3)4)86(128)105-80(52-31-63(117)39-64(118)32-52)92(134)102-75(47-12-20-56(110)21-13-47)87(129)97-69(26-45-8-6-5-7-9-45)83(125)98-70(95(137)138)42-71(123)124/h5-25,27-41,43-44,69-70,72-82,109-122H,26,42,96H2,1-4H3,(H,97,129)(H,98,125)(H,99,132)(H,100,133)(H,101,126)(H,102,134)(H,103,135)(H,104,136)(H,105,128)(H,106,127)(H,107,130)(H,108,131)(H,123,124)(H,137,138)/t69-,70-,72+,73-,74-,75-,76-,77-,78+,79+,80+,81+,82+/m0/s1
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3.40E+3n/an/an/an/an/an/an/an/a



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





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase 2


(Staphylococcus aureus (Firmicutes))
BDBM119091
PNG
(Feglymicin (compound 30))
Show SMILES CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)c1cc(O)cc(O)c1)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1cc(O)cc(O)c1)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1ccc(O)cc1)c1cc(O)cc(O)c1 |r|
Show InChI InChI=1S/C95H97N13O30/c1-43(2)73(99-90(132)78(50-27-59(113)37-60(114)28-50)101-84(126)72(96)46-10-18-55(109)19-11-46)85(127)106-81(53-33-65(119)40-66(120)34-53)93(135)103-77(49-16-24-58(112)25-17-49)89(131)108-82(54-35-67(121)41-68(122)36-54)94(136)104-76(48-14-22-57(111)23-15-48)88(130)107-79(51-29-61(115)38-62(116)30-51)91(133)100-74(44(3)4)86(128)105-80(52-31-63(117)39-64(118)32-52)92(134)102-75(47-12-20-56(110)21-13-47)87(129)97-69(26-45-8-6-5-7-9-45)83(125)98-70(95(137)138)42-71(123)124/h5-25,27-41,43-44,69-70,72-82,109-122H,26,42,96H2,1-4H3,(H,97,129)(H,98,125)(H,99,132)(H,100,133)(H,101,126)(H,102,134)(H,103,135)(H,104,136)(H,105,128)(H,106,127)(H,107,130)(H,108,131)(H,123,124)(H,137,138)/t69-,70-,72+,73-,74-,75-,76-,77-,78+,79+,80+,81+,82+/m0/s1
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3.50E+3n/an/an/an/an/an/an/an/a



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





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Enterobacter cloacae (Enterobacteria))
BDBM119069
PNG
(T6361 (compound 4))
Show SMILES CN([C@@H](CCCC(O)=O)C(O)=O)C(=O)C1CC(CCC1NS(=O)(=O)c1cccc2ccccc12)OS(=O)(=O)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C34H36N2O10S2/c1-36(29(34(40)41)15-8-18-32(37)38)33(39)27-21-24(46-48(44,45)31-17-7-12-23-10-3-5-14-26(23)31)19-20-28(27)35-47(42,43)30-16-6-11-22-9-2-4-13-25(22)30/h2-7,9-14,16-17,24,27-29,35H,8,15,18-21H2,1H3,(H,37,38)(H,40,41)/t24?,27?,28?,29-/m0/s1
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1.60E+4n/an/an/an/an/an/an/an/a



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





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50024894
PNG
((1R, 2S)-1,2-epoxypropyl-phosphonic acid | (2R,3S)...)
Show SMILES C[C@@H]1O[C@@H]1P(O)(O)=O |r|
Show InChI InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurA expressed in Escherichia coli BL21(lamdaDE3) using UNAG and PEP as substrate incubated for 10 mins prior to PEP a...


Bioorg Med Chem 21: 795-804 (2013)


Article DOI: 10.1016/j.bmc.2012.11.018
BindingDB Entry DOI: 10.7270/Q2HM59SD
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Haemophilus influenzae (G-proteobacteria))
BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 100n/an/an/an/an/an/a



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





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50024894
PNG
((1R, 2S)-1,2-epoxypropyl-phosphonic acid | (2R,3S)...)
Show SMILES C[C@@H]1O[C@@H]1P(O)(O)=O |r|
Show InChI InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1
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n/an/a 118n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 Mur A in presence of UNAG


Bioorg Med Chem Lett 16: 5605-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.021
BindingDB Entry DOI: 10.7270/Q20Z742G
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM119067
PNG
(RWJ-3981 (compound 2))
Show SMILES Clc1ssc(=O)c1-c1ccccc1
Show InChI InChI=1S/C9H5ClOS2/c10-8-7(9(11)13-12-8)6-4-2-1-3-5-6/h1-5H
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n/an/a 200n/an/an/an/an/an/a



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





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM119073
PNG
(MurA inhibitor (compound 9))
Show SMILES Oc1cc(Cl)c2oc(=O)sc2c1Cl
Show InChI InChI=1S/C7H2Cl2O3S/c8-2-1-3(10)4(9)6-5(2)12-7(11)13-6/h1,10H
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n/an/a 280n/an/an/an/an/an/a



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





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase 2


(Staphylococcus aureus (Firmicutes))
BDBM119073
PNG
(MurA inhibitor (compound 9))
Show SMILES Oc1cc(Cl)c2oc(=O)sc2c1Cl
Show InChI InChI=1S/C7H2Cl2O3S/c8-2-1-3(10)4(9)6-5(2)12-7(11)13-6/h1,10H
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n/an/a 1.09E+3n/an/an/an/an/an/a



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





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM119071
PNG
((±)-Tulipaline B (compound 6))
Show SMILES OC1COC(=O)C1=C |w:1.0|
Show InChI InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h4,6H,1-2H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



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





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50475586
PNG
(CHEMBL198030)
Show SMILES OC1=C(C(=O)O\C1=C/c1ccc(cc1)-c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1 |t:1|
Show InChI InChI=1S/C23H12Cl4O3/c24-16-6-14(7-17(25)10-16)13-3-1-12(2-4-13)5-20-22(28)21(23(29)30-20)15-8-18(26)11-19(27)9-15/h1-11,28H/b20-5-
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n/an/a 2.09E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity against MurA in Escherichia coli


Bioorg Med Chem Lett 16: 176-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.021
BindingDB Entry DOI: 10.7270/Q25M68G7
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50475607
PNG
(CHEMBL199629)
Show SMILES OC1=C(C(=O)O\C1=C/c1cccc(c1Cl)C(F)(F)F)c1ccc(c(F)c1)-c1ccccc1 |t:1|
Show InChI InChI=1S/C24H13ClF4O3/c25-21-15(7-4-8-17(21)24(27,28)29)12-19-22(30)20(23(31)32-19)14-9-10-16(18(26)11-14)13-5-2-1-3-6-13/h1-12,30H/b19-12-
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n/an/a 2.17E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity against MurA in Escherichia coli


Bioorg Med Chem Lett 16: 176-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.021
BindingDB Entry DOI: 10.7270/Q25M68G7
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50475590
PNG
(CHEMBL370421)
Show SMILES OC1=C(C(=O)O\C1=C/c1cc(ccc1F)C(F)(F)F)c1ccc(c(F)c1)-c1ccccc1 |t:1|
Show InChI InChI=1S/C24H13F5O3/c25-18-9-7-16(24(27,28)29)10-15(18)12-20-22(30)21(23(31)32-20)14-6-8-17(19(26)11-14)13-4-2-1-3-5-13/h1-12,30H/b20-12-
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n/an/a 2.25E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity against MurA in Escherichia coli


Bioorg Med Chem Lett 16: 176-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.021
BindingDB Entry DOI: 10.7270/Q25M68G7
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Haemophilus influenzae (G-proteobacteria))
BDBM119074
PNG
(MurA inhibitor (compound 11))
Show SMILES Oc1ccc(OC2=C(Cl)C(=O)c3ncccc3C2=O)cc1 |c:6|
Show InChI InChI=1S/C15H8ClNO4/c16-11-14(20)12-10(2-1-7-17-12)13(19)15(11)21-9-5-3-8(18)4-6-9/h1-7,18H
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n/an/a 2.80E+3n/an/an/an/an/an/a



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





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50428795
PNG
(CHEMBL2335230 | MurA inhibitor (compound 7))
Show SMILES [O-][N+](=O)C(\Br)=C\c1ccc(Br)o1
Show InChI InChI=1S/C6H3Br2NO3/c7-5(9(10)11)3-4-1-2-6(8)12-4/h1-3H/b5-3+
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n/an/a 2.80E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurA expressed in Escherichia coli BL21(lamdaDE3) using UNAG and PEP as substrate incubated for 10 mins prior to PEP a...


Bioorg Med Chem 21: 795-804 (2013)


Article DOI: 10.1016/j.bmc.2012.11.018
BindingDB Entry DOI: 10.7270/Q2HM59SD
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50428795
PNG
(CHEMBL2335230 | MurA inhibitor (compound 7))
Show SMILES [O-][N+](=O)C(\Br)=C\c1ccc(Br)o1
Show InChI InChI=1S/C6H3Br2NO3/c7-5(9(10)11)3-4-1-2-6(8)12-4/h1-3H/b5-3+
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n/an/a 2.80E+3n/an/an/an/an/an/a



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





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase 2


(Staphylococcus aureus (Firmicutes))
BDBM50428795
PNG
(CHEMBL2335230 | MurA inhibitor (compound 7))
Show SMILES [O-][N+](=O)C(\Br)=C\c1ccc(Br)o1
Show InChI InChI=1S/C6H3Br2NO3/c7-5(9(10)11)3-4-1-2-6(8)12-4/h1-3H/b5-3+
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n/an/a 3.90E+3n/an/an/an/an/an/a



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





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase 1


(Staphylococcus aureus subsp. aureus N315)
BDBM50475596
PNG
(CHEMBL200015)
Show SMILES Cc1cc(\C=C2/OC(O)=C(C2=O)c2cc(Cl)cc(Cl)c2)ccc1-c1ccccc1C(F)(F)F |c:8|
Show InChI InChI=1S/C25H15Cl2F3O3/c1-13-8-14(6-7-18(13)19-4-2-3-5-20(19)25(28,29)30)9-21-23(31)22(24(32)33-21)15-10-16(26)12-17(27)11-15/h2-12,32H,1H3/b21-9-
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n/an/a 4.07E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity against MurA in Staphylococcus aureus


Bioorg Med Chem Lett 16: 176-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.021
BindingDB Entry DOI: 10.7270/Q25M68G7
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50475591
PNG
(CHEMBL382328)
Show SMILES OC1=C(C(=O)O\C1=C/c1cccc(c1)-c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1 |t:1|
Show InChI InChI=1S/C23H12Cl4O3/c24-16-6-14(7-17(25)10-16)13-3-1-2-12(4-13)5-20-22(28)21(23(29)30-20)15-8-18(26)11-19(27)9-15/h1-11,28H/b20-5-
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity against MurA in Escherichia coli


Bioorg Med Chem Lett 16: 176-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.021
BindingDB Entry DOI: 10.7270/Q25M68G7
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50607412
PNG
(CHEMBL5219390)
Show SMILES CC(C)(C)OC(=O)C1=C(O)C(=O)N(C1c1ccc(o1)-c1ccc(Cl)cc1)c1nc2ccccc2s1 |c:7|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01275
BindingDB Entry DOI: 10.7270/Q2J38XPS
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50475599
PNG
(CHEMBL200097)
Show SMILES Cc1ccccc1-c1ccc(\C=C2/OC(O)=C(C2=O)c2cc(Cl)cc(Cl)c2)cc1C |c:16|
Show InChI InChI=1S/C25H18Cl2O3/c1-14-5-3-4-6-20(14)21-8-7-16(9-15(21)2)10-22-24(28)23(25(29)30-22)17-11-18(26)13-19(27)12-17/h3-13,29H,1-2H3/b22-10-
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity against MurA in Escherichia coli


Bioorg Med Chem Lett 16: 176-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.021
BindingDB Entry DOI: 10.7270/Q25M68G7
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM119080
PNG
(MurB inhibitor (compound 19))
Show SMILES [O-][N+](=O)c1cnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1
Show InChI InChI=1S/C10H6Cl2N4O3S/c11-6-2-1-5(3-7(6)12)14-9(17)15-10-13-4-8(20-10)16(18)19/h1-4H,(H2,13,14,15,17)
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n/an/a 4.60E+3n/an/an/an/an/an/a



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





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50428793
PNG
(Bromo(Nitro)Methane | CHEMBL2335229)
Show SMILES [O-][N+](=O)CBr
Show InChI InChI=1S/CH2BrNO2/c2-1-3(4)5/h1H2
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Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli MurA expressed in Escherichia coli BL21(lamdaDE3) using UNAG and PEP as substrate incubated for 10 mins prior to PEP a...


Bioorg Med Chem 21: 795-804 (2013)


Article DOI: 10.1016/j.bmc.2012.11.018
BindingDB Entry DOI: 10.7270/Q2HM59SD
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50607407
PNG
(CHEMBL5219133)
Show SMILES CCOC(=O)C1=C(O)C(=O)N(C1c1ccc(o1)-c1ccc(cc1Cl)C(F)(F)F)c1nc2ccc(C)cc2s1 |c:5|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01275
BindingDB Entry DOI: 10.7270/Q2J38XPS
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50607412
PNG
(CHEMBL5219390)
Show SMILES CC(C)(C)OC(=O)C1=C(O)C(=O)N(C1c1ccc(o1)-c1ccc(Cl)cc1)c1nc2ccccc2s1 |c:7|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01275
BindingDB Entry DOI: 10.7270/Q2J38XPS
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50607394
PNG
(CHEMBL5220418)
Show SMILES CCOC(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)-c1ccccc1)c1nc2ccc(Cl)cc2s1 |c:5|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01275
BindingDB Entry DOI: 10.7270/Q2J38XPS
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50024894
PNG
((1R, 2S)-1,2-epoxypropyl-phosphonic acid | (2R,3S)...)
Show SMILES C[C@@H]1O[C@@H]1P(O)(O)=O |r|
Show InChI InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01275
BindingDB Entry DOI: 10.7270/Q2J38XPS
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50607403
PNG
(CHEMBL5219463)
Show SMILES CCOC(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)-c1ccccc1)c1nc2cc(C)c(C)cc2s1 |c:5|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01275
BindingDB Entry DOI: 10.7270/Q2J38XPS
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM119068
PNG
(Cpd1 (compound 3))
Show SMILES CN(C)CCC(=O)C(OCC=C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H25NO2/c1-4-17-24-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)15-16-22(2)3/h4-14H,1,15-17H2,2-3H3
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University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50607397
PNG
(CHEMBL5220390)
Show SMILES CCOC(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)-c1ccccc1)c1nc2ccc(cc2s1)C(F)(F)F |c:5|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01275
BindingDB Entry DOI: 10.7270/Q2J38XPS
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50475587
PNG
(CHEMBL426651)
Show SMILES OC1=C(C(=O)O\C1=C/c1ccccc1-c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 |t:1|
Show InChI InChI=1S/C23H12Cl4O3/c24-16-7-5-13(9-18(16)26)15-4-2-1-3-12(15)11-20-22(28)21(23(29)30-20)14-6-8-17(25)19(27)10-14/h1-11,28H/b20-11-
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n/an/a 6.27E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity against MurA in Escherichia coli


Bioorg Med Chem Lett 16: 176-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.021
BindingDB Entry DOI: 10.7270/Q25M68G7
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50475601
PNG
(CHEMBL199812)
Show SMILES OC1=C(C(=O)O\C1=C/c1cc(ccc1Cl)C(F)(F)F)c1ccc(c(F)c1)-c1ccccc1 |t:1|
Show InChI InChI=1S/C24H13ClF4O3/c25-18-9-7-16(24(27,28)29)10-15(18)12-20-22(30)21(23(31)32-20)14-6-8-17(19(26)11-14)13-4-2-1-3-5-13/h1-12,30H/b20-12-
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity against MurA in Escherichia coli


Bioorg Med Chem Lett 16: 176-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.021
BindingDB Entry DOI: 10.7270/Q25M68G7
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50607400
PNG
(CHEMBL5218906)
Show SMILES CCOC(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)-c1ccccc1)c1nc2c(Cl)cccc2s1 |c:5|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01275
BindingDB Entry DOI: 10.7270/Q2J38XPS
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50607402
PNG
(CHEMBL5219031)
Show SMILES CCOC(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)-c1ccccc1)c1nc2c(F)cc(F)cc2s1 |c:5|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01275
BindingDB Entry DOI: 10.7270/Q2J38XPS
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50475582
PNG
(CHEMBL199511)
Show SMILES COc1cc(\C=C2/OC(O)=C(C2=O)c2cc(Cl)cc(Cl)c2)ccc1-c1ccccc1C(F)(F)F |c:9|
Show InChI InChI=1S/C25H15Cl2F3O4/c1-33-20-8-13(6-7-18(20)17-4-2-3-5-19(17)25(28,29)30)9-21-23(31)22(24(32)34-21)14-10-15(26)12-16(27)11-14/h2-12,32H,1H3/b21-9-
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity against MurA in Escherichia coli


Bioorg Med Chem Lett 16: 176-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.021
BindingDB Entry DOI: 10.7270/Q25M68G7
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50166480
PNG
(1,2-Bis-(4-chloro-phenyl)-4-[2-(4-fluoro-phenyl)-2...)
Show SMILES Oc1c(CC(=O)c2ccc(F)cc2)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H15Cl2FN2O3/c24-15-3-9-18(10-4-15)27-22(30)20(13-21(29)14-1-7-17(26)8-2-14)23(31)28(27)19-11-5-16(25)6-12-19/h1-12,30H,13H2
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MurA enzyme in Escherichia coli


Bioorg Med Chem Lett 15: 2527-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.058
BindingDB Entry DOI: 10.7270/Q2BG2NHW
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50607398
PNG
(CHEMBL5219880)
Show SMILES CCOC(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)-c1ccccc1)c1nc2ccc(C)cc2s1 |c:5|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01275
BindingDB Entry DOI: 10.7270/Q2J38XPS
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM119072
PNG
(MurA inhibitor (compound 8))
Show SMILES CN1CCN(CC1)C1CCc2ccccc2C1=O
Show InChI InChI=1S/C15H20N2O/c1-16-8-10-17(11-9-16)14-7-6-12-4-2-3-5-13(12)15(14)18/h2-5,14H,6-11H2,1H3
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n/an/a 8.53E+3n/an/an/an/an/an/a



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





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50475603
PNG
(CHEMBL199320)
Show SMILES Cc1cc(\C=C2/OC(O)=C(C2=O)c2cccc(Cl)c2)ccc1-c1ccccc1C(F)(F)F |c:8|
Show InChI InChI=1S/C25H16ClF3O3/c1-14-11-15(9-10-18(14)19-7-2-3-8-20(19)25(27,28)29)12-21-23(30)22(24(31)32-21)16-5-4-6-17(26)13-16/h2-13,31H,1H3/b21-12-
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n/an/a 8.75E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity against MurA in Escherichia coli


Bioorg Med Chem Lett 16: 176-80 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.021
BindingDB Entry DOI: 10.7270/Q25M68G7
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50024894
PNG
((1R, 2S)-1,2-epoxypropyl-phosphonic acid | (2R,3S)...)
Show SMILES C[C@@H]1O[C@@H]1P(O)(O)=O |r|
Show InChI InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1
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University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50024894
PNG
((1R, 2S)-1,2-epoxypropyl-phosphonic acid | (2R,3S)...)
Show SMILES C[C@@H]1O[C@@H]1P(O)(O)=O |r|
Show InChI InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1
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University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K-12 MBP-fused C-terminal His-tagged MurA (6508 to 7768 residues) using UNAG as substrate preincubated for 10 mins fol...


Bioorg Med Chem Lett 27: 944-949 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.082
BindingDB Entry DOI: 10.7270/Q2ZS2ZSW
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50607405
PNG
(CHEMBL5220379)
Show SMILES CCOC(=O)C1=C(O)C(=O)N(C1c1ccc(OC)c2ccccc12)c1nc2ccc(C)cc2s1 |c:5|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01275
BindingDB Entry DOI: 10.7270/Q2J38XPS
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50166485
PNG
(1,2-Bis-(4-chloro-phenyl)-4,4-bis-[2-(2,4-difluoro...)
Show SMILES Fc1ccc(C(=O)CC2(CC(=O)c3ccc(F)cc3F)C(=O)N(N(C2=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(F)c1
Show InChI InChI=1S/C31H18Cl2F4N2O4/c32-17-1-7-21(8-2-17)38-29(42)31(15-27(40)23-11-5-19(34)13-25(23)36,16-28(41)24-12-6-20(35)14-26(24)37)30(43)39(38)22-9-3-18(33)4-10-22/h1-14H,15-16H2
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n/an/a 9.60E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MurA enzyme in Escherichia coli


Bioorg Med Chem Lett 15: 2527-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.058
BindingDB Entry DOI: 10.7270/Q2BG2NHW
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50166493
PNG
(4-(2-Benzylsulfanyl-ethyl)-1,2-bis-(4-chloro-pheny...)
Show SMILES Oc1c(CCSCc2ccccc2)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H20Cl2N2O2S/c25-18-6-10-20(11-7-18)27-23(29)22(14-15-31-16-17-4-2-1-3-5-17)24(30)28(27)21-12-8-19(26)9-13-21/h1-13,29H,14-16H2
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n/an/a 9.80E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MurA enzyme in Escherichia coli


Bioorg Med Chem Lett 15: 2527-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.058
BindingDB Entry DOI: 10.7270/Q2BG2NHW
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM218807
PNG
(PS432)
Show SMILES CCOC(=O)C1=C(O)C(=O)N(C1c1ccc(o1)-c1ccc(Cl)cc1)c1nc2ccc(C)cc2s1 |c:5|
Show InChI InChI=1S/C25H19ClN2O5S/c1-3-32-24(31)20-21(18-11-10-17(33-18)14-5-7-15(26)8-6-14)28(23(30)22(20)29)25-27-16-9-4-13(2)12-19(16)34-25/h4-12,21,29H,3H2,1-2H3
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n/an/a 9.90E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01275
BindingDB Entry DOI: 10.7270/Q2J38XPS
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50607408
PNG
(CHEMBL5220464)
Show SMILES CCOC(=O)C1=C(O)C(=O)N(C1c1cc(cs1)-c1ccccc1)c1nc2ccc(C)cc2s1 |c:5|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01275
BindingDB Entry DOI: 10.7270/Q2J38XPS
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM50166475
PNG
(1,2-Bis-(4-chloro-phenyl)-4,4-bis-(6-phenyl-hexyl)...)
Show SMILES Clc1ccc(cc1)N1N(C(=O)C(CCCCCCc2ccccc2)(CCCCCCc2ccccc2)C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C39H42Cl2N2O2/c40-33-21-25-35(26-22-33)42-37(44)39(38(45)43(42)36-27-23-34(41)24-28-36,29-13-3-1-7-15-31-17-9-5-10-18-31)30-14-4-2-8-16-32-19-11-6-12-20-32/h5-6,9-12,17-28H,1-4,7-8,13-16,29-30H2
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n/an/a 9.90E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MurA enzyme in Escherichia coli


Bioorg Med Chem Lett 15: 2527-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.058
BindingDB Entry DOI: 10.7270/Q2BG2NHW
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM50370832
PNG
(CNICIN)
Show SMILES CC1=CCC\C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)[C@H](O)CO |r,t:7|
Show InChI InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5-,14-8-/t15-,16+,17-,18-/m1/s1
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n/an/a 1.03E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG


Bioorg Med Chem Lett 16: 5605-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.021
BindingDB Entry DOI: 10.7270/Q20Z742G
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Escherichia coli K-12 (Enterobacteria))
BDBM119070
PNG
(Cnicin (compound 5))
Show SMILES OC[C@@H](O)C(=C)C(=O)OC1C\C=C\CC\C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12 |r,t:11,17|
Show InChI InChI=1S/C19H24O7/c1-11(14(22)10-21)18(23)25-15-7-5-3-4-6-13(9-20)8-16-17(15)12(2)19(24)26-16/h3,5,8,14-17,20-22H,1-2,4,6-7,9-10H2/b5-3+,13-8-/t14-,15?,16-,17-/m1/s1
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n/an/a 1.03E+4n/an/an/an/an/an/a



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





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
UDP-N-acetylglucosamine 1-carboxyvinyltransferase


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM50024894
PNG
((1R, 2S)-1,2-epoxypropyl-phosphonic acid | (2R,3S)...)
Show SMILES C[C@@H]1O[C@@H]1P(O)(O)=O |r|
Show InChI InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1
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n/an/a 1.05E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG


Bioorg Med Chem Lett 16: 5605-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.021
BindingDB Entry DOI: 10.7270/Q20Z742G
More data for this
Ligand-Target Pair
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