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Compile Data Set for Download or QSAR

Found 55 hits Enz. Inhib. hit(s) with Target = 'MurA (E. coli)' AND taxid = 83333   
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
MurA (E. coli)


(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
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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(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
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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(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
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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM119071
PNG
(()-Tulipaline B (compound 6))
Show SMILES OC1COC(=O)C1=C
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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(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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n/an/a 4.60E+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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(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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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
MurA (E. coli)


(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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n/an/a 8.40E+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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(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
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 8.80E+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
MurA (E. coli)


(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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(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
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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
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
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 1.67E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
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
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 1.67E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50194430
PNG
(CHEMBL374146 | CYNAROPICRIN)
Show SMILES OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12
Show InChI InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1
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n/an/a 1.95E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166499
PNG
(4,4-Bis-(2-benzyloxy-ethyl)-1,2-bis-(4-chloro-phen...)
Show SMILES Clc1ccc(cc1)N1N(C(=O)C(CCOCc2ccccc2)(CCOCc2ccccc2)C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C33H30Cl2N2O4/c34-27-11-15-29(16-12-27)36-31(38)33(19-21-40-23-25-7-3-1-4-8-25,20-22-41-24-26-9-5-2-6-10-26)32(39)37(36)30-17-13-28(35)14-18-30/h1-18H,19-24H2
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n/an/a 2.01E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM119079
PNG
(MurB inhibitor (compound 18))
Show SMILES CC1(CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N(N(C1=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H17Cl4N3O3/c1-24(13-21(32)29-20-11-6-16(27)12-19(20)28)22(33)30(17-7-2-14(25)3-8-17)31(23(24)34)18-9-4-15(26)5-10-18/h2-12H,13H2,1H3,(H,29,32)
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n/an/a 2.16E+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
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166500
PNG
(1,2-Bis-(4-chloro-phenyl)-4-(4-phenyl-butyl)-pyraz...)
Show SMILES Oc1c(CCCCc2ccccc2)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H22Cl2N2O2/c26-19-10-14-21(15-11-19)28-24(30)23(9-5-4-8-18-6-2-1-3-7-18)25(31)29(28)22-16-12-20(27)13-17-22/h1-3,6-7,10-17,30H,4-5,8-9H2
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n/an/a 2.38E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50428794
PNG
(CHEMBL2335231)
Show SMILES [O-][N+](=O)\C=C\c1ccc(Br)o1
Show InChI InChI=1S/C6H4BrNO3/c7-6-2-1-5(11-6)3-4-8(9)10/h1-4H/b4-3+
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n/an/a 2.73E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166497
PNG
(1,2-Bis-(4-chloro-phenyl)-4-[4-(4-fluoro-phenyl)-4...)
Show SMILES Oc1c(CCCC(=O)c2ccc(F)cc2)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H19Cl2FN2O3/c26-17-6-12-20(13-7-17)29-24(32)22(25(33)30(29)21-14-8-18(27)9-15-21)2-1-3-23(31)16-4-10-19(28)11-5-16/h4-15,32H,1-3H2
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n/an/a 3.24E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50194428
PNG
(CHEMBL221283 | eupatoriopicrin)
Show SMILES C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](CC(C)=CCC1)OC(=O)C(\CO)=C\CO
Show InChI InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6-,15-7+/t16-,17-,18+/m1/s1
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n/an/a 3.27E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166483
PNG
(4-(2-Benzyloxy-ethyl)-1,2-bis-(4-chloro-phenyl)-py...)
Show SMILES Oc1c(CCOCc2ccccc2)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H20Cl2N2O3/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 3.34E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166478
PNG
(1,2-Bis-(4-chloro-phenyl)-4-(6-phenyl-hexyl)-pyraz...)
Show SMILES Oc1c(CCCCCCc2ccccc2)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H26Cl2N2O2/c28-21-12-16-23(17-13-21)30-26(32)25(27(33)31(30)24-18-14-22(29)15-19-24)11-7-2-1-4-8-20-9-5-3-6-10-20/h3,5-6,9-10,12-19,32H,1-2,4,7-8,11H2
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n/an/a 3.49E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
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 3.90E+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
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166495
PNG
(1,2-Bis-(4-chloro-phenyl)-4-(5-phenyl-pentyl)-pyra...)
Show SMILES Oc1c(CCCCCc2ccccc2)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H24Cl2N2O2/c27-20-11-15-22(16-12-20)29-25(31)24(10-6-2-5-9-19-7-3-1-4-8-19)26(32)30(29)23-17-13-21(28)14-18-23/h1,3-4,7-8,11-18,31H,2,5-6,9-10H2
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n/an/a 4.23E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166498
PNG
(1,2-Bis-(4-chloro-phenyl)-4-(3-phenyl-propyl)-pyra...)
Show SMILES Oc1c(CCCc2ccccc2)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H20Cl2N2O2/c25-18-9-13-20(14-10-18)27-23(29)22(8-4-7-17-5-2-1-3-6-17)24(30)28(27)21-15-11-19(26)12-16-21/h1-3,5-6,9-16,29H,4,7-8H2
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n/an/a 4.43E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166494
PNG
(1,2-Bis-(4-chloro-phenyl)-4-[3-(4-fluoro-phenyl)-3...)
Show SMILES Oc1c(CCC(=O)c2ccc(F)cc2)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H17Cl2FN2O3/c25-16-3-9-19(10-4-16)28-23(31)21(13-14-22(30)15-1-7-18(27)8-2-15)24(32)29(28)20-11-5-17(26)6-12-20/h1-12,31H,13-14H2
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n/an/a 4.69E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50411242
PNG
(CHEMBL86416)
Show SMILES C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1
Show InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50411242
PNG
(CHEMBL86416)
Show SMILES C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1
Show InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50194425
PNG
(CHEMBL218788 | alpha-cyclocostunolide)
Show SMILES CC1=CCC[C@@]2(C)CC[C@H]3[C@@H](OC(=O)C3=C)[C@H]12
Show InChI InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+,13-,15+/m1/s1
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50096873
PNG
((3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,...)
Show SMILES C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12
Show InChI InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50194429
PNG
((-)-parthenolide | (1aR,7aS,10aS,10bS,Z)-1a,5-dime...)
Show SMILES C\C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1
Show InChI InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13-,15+/m0/s1
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50370831
PNG
(DEHYDROCOSTUSLACTONE)
Show SMILES C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C
Show InChI InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166481
PNG
(1,2-Bis-(4-chloro-phenyl)-4-phenethyl-pyrazolidine...)
Show SMILES Oc1c(CCc2ccccc2)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H18Cl2N2O2/c24-17-7-11-19(12-8-17)26-22(28)21(15-6-16-4-2-1-3-5-16)23(29)27(26)20-13-9-18(25)10-14-20/h1-5,7-14,28H,6,15H2
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166486
PNG
(1,2-Bis-(4-chloro-phenyl)-4-(2,4-dichloro-benzyl)-...)
Show SMILES Oc1c(Cc2ccc(Cl)cc2Cl)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H14Cl4N2O2/c23-14-3-7-17(8-4-14)27-21(29)19(11-13-1-2-16(25)12-20(13)26)22(30)28(27)18-9-5-15(24)6-10-18/h1-10,12,29H,11H2
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166502
PNG
(1,2-Bis-(4-chloro-phenyl)-5-[2-(2,4-difluoro-pheny...)
Show SMILES CC1C(OCC(=O)c2ccc(F)cc2F)N(N(C1=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H18Cl2F2N2O3/c1-14-23(32)29(18-7-2-15(25)3-8-18)30(19-9-4-16(26)5-10-19)24(14)33-13-22(31)20-11-6-17(27)12-21(20)28/h2-12,14,24H,13H2,1H3
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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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166496
PNG
(1-{4-[1,2-Bis-(4-chloro-phenyl)-3,5-dioxo-pyrazoli...)
Show SMILES Oc1c(Cc2ccc(cc2)C2(CC=CC=C2)C#N)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H21Cl2N3O2/c30-22-8-12-24(13-9-22)33-27(35)26(28(36)34(33)25-14-10-23(31)11-15-25)18-20-4-6-21(7-5-20)29(19-32)16-2-1-3-17-29/h1-16,35H,17-18H2
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166490
PNG
(4-Benzyl-1,2-bis-(4-chloro-phenyl)-pyrazolidine-3,...)
Show SMILES Oc1c(Cc2ccccc2)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H16Cl2N2O2/c23-16-6-10-18(11-7-16)25-21(27)20(14-15-4-2-1-3-5-15)22(28)26(25)19-12-8-17(24)9-13-19/h1-13,27H,14H2
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166492
PNG
(1,2-Bis-(4-chloro-phenyl)-4-(2-ethyl-butyl)-pyrazo...)
Show SMILES CCC(CC)Cc1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C21H22Cl2N2O2/c1-3-14(4-2)13-19-20(26)24(17-9-5-15(22)6-10-17)25(21(19)27)18-11-7-16(23)8-12-18/h5-12,14,26H,3-4,13H2,1-2H3
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166476
PNG
(4-(2-Chloro-benzyl)-1,2-bis-(4-chloro-phenyl)-pyra...)
Show SMILES Oc1c(Cc2ccccc2Cl)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H15Cl3N2O2/c23-15-5-9-17(10-6-15)26-21(28)19(13-14-3-1-2-4-20(14)25)22(29)27(26)18-11-7-16(24)8-12-18/h1-12,28H,13H2
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166488
PNG
(4-(2-Benzyloxy-ethyl)-1,2-bis-(4-chloro-phenyl)-4-...)
Show SMILES CC1(CCOCc2ccccc2)C(=O)N(N(C1=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H22Cl2N2O3/c1-25(15-16-32-17-18-5-3-2-4-6-18)23(30)28(21-11-7-19(26)8-12-21)29(24(25)31)22-13-9-20(27)10-14-22/h2-14H,15-17H2,1H3
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166484
PNG
(1,2-Bis-(4-chloro-phenyl)-4-methyl-4-(6-phenyl-hex...)
Show SMILES CC1(CCCCCCc2ccccc2)C(=O)N(N(C1=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H28Cl2N2O2/c1-28(20-8-3-2-5-9-21-10-6-4-7-11-21)26(33)31(24-16-12-22(29)13-17-24)32(27(28)34)25-18-14-23(30)15-19-25/h4,6-7,10-19H,2-3,5,8-9,20H2,1H3
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166489
PNG
(1,2-Bis-(4-chloro-phenyl)-4-(3-methoxy-benzyl)-pyr...)
Show SMILES COc1cccc(Cc2c(O)n(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2=O)c1
Show InChI InChI=1S/C23H18Cl2N2O3/c1-30-20-4-2-3-15(13-20)14-21-22(28)26(18-9-5-16(24)6-10-18)27(23(21)29)19-11-7-17(25)8-12-19/h2-13,28H,14H2,1H3
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM50166487
PNG
(1,2-Bis-(4-chloro-phenyl)-4-(3-trifluoromethyl-ben...)
Show SMILES Oc1c(Cc2cccc(c2)C(F)(F)F)c(=O)n(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H15Cl2F3N2O2/c24-16-4-8-18(9-5-16)29-21(31)20(13-14-2-1-3-15(12-14)23(26,27)28)22(32)30(29)19-10-6-17(25)7-11-19/h1-12,31H,13H2
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n/an/a>5.00E+4n/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)

More data for this
Ligand-Target Pair
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