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Compile Data Set for Download or QSAR

Found 81 hits Enz. Inhib. hit(s) with Target = 'MurD'   
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
MurD


(Escherichia coli (strain K12))
BDBM119097
PNG
(MurD inhibitor (compound 36))
Show SMILES C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)P(O)(=O)CC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C28H45N4O24P3/c1-11(24(41)30-13(3)57(45,46)10-14(26(42)43)4-5-18(36)37)52-23-19(29-12(2)34)27(54-15(8-33)21(23)39)55-59(49,50)56-58(47,48)51-9-16-20(38)22(40)25(53-16)32-7-6-17(35)31-28(32)44/h6-7,11,13-16,19-23,25,27,33,38-40H,4-5,8-10H2,1-3H3,(H,29,34)(H,30,41)(H,36,37)(H,42,43)(H,45,46)(H,47,48)(H,49,50)(H,31,35,44)/t11-,13+,14?,15-,16?,19-,20?,21-,22?,23-,25?,27?/m1/s1
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n/an/a<1n/an/an/an/an/an/a



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





Citation and Details
More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM119123
PNG
(MurD/E/F inhibitor (compound 69))
Show SMILES Oc1ccc(C=C2SC(S)=NC2=O)c(O)c1O
Show InChI InChI=1S/C10H7NO4S2/c12-5-2-1-4(7(13)8(5)14)3-6-9(15)11-10(16)17-6/h1-3,12-14H,(H,11,15,16)
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n/an/a 2.00E+3n/an/an/an/an/an/a



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





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More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM119104
PNG
(MurD inhibitor (compound 46))
Show SMILES OC(=O)CC[C@@H](NC(=O)c1cccc(CN(C(=O)CC(O)=O)c2ccc(C=C3SC(S)=NC3=O)cc2)c1)C(O)=O
Show InChI InChI=1S/C26H23N3O9S2/c30-20(12-22(33)34)29(17-6-4-14(5-7-17)11-19-24(36)28-26(39)40-19)13-15-2-1-3-16(10-15)23(35)27-18(25(37)38)8-9-21(31)32/h1-7,10-11,18H,8-9,12-13H2,(H,27,35)(H,31,32)(H,33,34)(H,37,38)(H,28,36,39)/t18-/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



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





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More data for this
Ligand-Target Pair
MurD (S. aureus)


(Staphylococcus aureus (Firmicutes))
BDBM119107
PNG
(MurD/E inhibitor (compound 49))
Show SMILES OC(=O)CC[C@@H](NC(=O)c1cccc(NCc2ccc(C=C3SC(S)=NC3=O)cc2)c1)C(O)=O
Show InChI InChI=1S/C23H21N3O6S2/c27-19(28)9-8-17(22(31)32)25-20(29)15-2-1-3-16(11-15)24-12-14-6-4-13(5-7-14)10-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/t17-/m1/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



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





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More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM119107
PNG
(MurD/E inhibitor (compound 49))
Show SMILES OC(=O)CC[C@@H](NC(=O)c1cccc(NCc2ccc(C=C3SC(S)=NC3=O)cc2)c1)C(O)=O
Show InChI InChI=1S/C23H21N3O6S2/c27-19(28)9-8-17(22(31)32)25-20(29)15-2-1-3-16(11-15)24-12-14-6-4-13(5-7-14)10-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/t17-/m1/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



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





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More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM119100
PNG
(MurD inhibitor (compound 42))
Show SMILES OC(=O)c1ccc(NS(=O)(=O)c2ccc3cc(OCc4ccc(cc4F)C#N)ccc3c2)c(c1)C(O)=O
Show InChI InChI=1S/C26H17FN2O7S/c27-23-9-15(13-28)1-2-19(23)14-36-20-6-3-17-11-21(7-4-16(17)10-20)37(34,35)29-24-8-5-18(25(30)31)12-22(24)26(32)33/h1-12,29H,14H2,(H,30,31)(H,32,33)
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n/an/a 8.40E+3n/an/an/an/an/an/a



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





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More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM119105
PNG
(MurD inhibitor (compound 47))
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(C=C2SC(O)=NC2=S)cc1)C(O)=O
Show InChI InChI=1S/C16H14N2O6S2/c19-12(20)6-5-10(15(22)23)17-13(21)9-3-1-8(2-4-9)7-11-14(25)18-16(24)26-11/h1-4,7,10H,5-6H2,(H,17,21)(H,19,20)(H,22,23)(H,18,24,25)/t10-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



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





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More data for this
Ligand-Target Pair
MurD (S. aureus)


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



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





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More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
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 1.80E+4n/an/an/an/an/an/a



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





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More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM119086
PNG
(MurC/D inhibitor (compound 25) | MurD inhibitor (c...)
Show SMILES Brc1cccc(c1)C(=O)Nc1ccc(C=NNS(=O)(=O)c2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C24H18BrN3O3S/c25-21-7-3-6-20(14-21)24(29)27-22-11-8-17(9-12-22)16-26-28-32(30,31)23-13-10-18-4-1-2-5-19(18)15-23/h1-16,28H,(H,27,29)
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n/an/a 3.00E+4n/an/an/an/an/an/a



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





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More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM119086
PNG
(MurC/D inhibitor (compound 25) | MurD inhibitor (c...)
Show SMILES Brc1cccc(c1)C(=O)Nc1ccc(C=NNS(=O)(=O)c2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C24H18BrN3O3S/c25-21-7-3-6-20(14-21)24(29)27-22-11-8-17(9-12-22)16-26-28-32(30,31)23-13-10-18-4-1-2-5-19(18)15-23/h1-16,28H,(H,27,29)
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n/an/a 3.00E+4n/an/an/an/an/an/a



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





Citation and Details
More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
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 4.40E+4n/an/an/an/an/an/a



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





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More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM119103
PNG
(MurD inhibitor (compound 45))
Show SMILES OC(=O)CC[C@@H](NC(=O)c1cccc(CNc2ccc(C=C3SC(S)=NC3=O)cc2)c1)C(O)=O
Show InChI InChI=1S/C23H21N3O6S2/c27-19(28)9-8-17(22(31)32)25-20(29)15-3-1-2-14(10-15)12-24-16-6-4-13(5-7-16)11-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/t17-/m1/s1
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n/an/a 4.50E+4n/an/an/an/an/an/a



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





Citation and Details
More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM119106
PNG
(MurD inhibitor (compound 48))
Show SMILES OC(=O)CC[C@@H](NC(=O)c1ccc(C=C2SC(O)=NC2=S)cc1)C(O)=O
Show InChI InChI=1S/C16H14N2O6S2/c19-12(20)6-5-10(15(22)23)17-13(21)9-3-1-8(2-4-9)7-11-14(25)18-16(24)26-11/h1-4,7,10H,5-6H2,(H,17,21)(H,19,20)(H,22,23)(H,18,24,25)/t10-/m1/s1
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n/an/a 4.50E+4n/an/an/an/an/an/a



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





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More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM50046818
PNG
(CHEMBL3310464)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(Cl)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H18ClN3O5S/c1-12-7-14(11-20-21(29)27-24(34-20)26-18-5-3-17(25)4-6-18)13(2)28(12)19-9-15(22(30)31)8-16(10-19)23(32)33/h3-11H,1-2H3,(H,30,31)(H,32,33)(H,26,27,29)/b20-11+
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n/an/a 6.00E+4n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM50046819
PNG
(CHEMBL3310465)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(Br)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H18BrN3O5S/c1-12-7-14(11-20-21(29)27-24(34-20)26-18-5-3-17(25)4-6-18)13(2)28(12)19-9-15(22(30)31)8-16(10-19)23(32)33/h3-11H,1-2H3,(H,30,31)(H,32,33)(H,26,27,29)/b20-11+
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n/an/a 6.60E+4n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM119098
PNG
(MurD/E inhibitor (compound 37))
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?/m0/s1
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n/an/a 7.80E+4n/an/an/an/an/an/a



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





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More data for this
Ligand-Target Pair
MurD


(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


Citation and Details
More data for this
Ligand-Target Pair
MurD


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(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
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/an/an/a



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





Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(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
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


Citation and Details
More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM50046816
PNG
(CHEMBL3310459)
Show SMILES Cc1cc(\C=C2\SC(=S)NC2=O)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C18H14N2O5S2/c1-8-3-10(7-14-15(21)19-18(26)27-14)9(2)20(8)13-5-11(16(22)23)4-12(6-13)17(24)25/h3-7H,1-2H3,(H,22,23)(H,24,25)(H,19,21,26)/b14-7+
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n/an/a 9.50E+4n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
MurD


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM50046817
PNG
(CHEMBL3310463)
Show SMILES COc1ccc(cc1)\N=C1/NC(=O)\C(S1)=C/c1cc(C)n(c1C)-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C25H21N3O6S/c1-13-8-15(14(2)28(13)19-10-16(23(30)31)9-17(11-19)24(32)33)12-21-22(29)27-25(35-21)26-18-4-6-20(34-3)7-5-18/h4-12H,1-3H3,(H,30,31)(H,32,33)(H,26,27,29)/b21-12+
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n/an/a 1.68E+5n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
MurD


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(Escherichia coli (strain K12))
BDBM50046814
PNG
(CHEMBL3310462)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccc(C)cc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C25H21N3O5S/c1-13-4-6-19(7-5-13)26-25-27-22(29)21(34-25)12-16-8-14(2)28(15(16)3)20-10-17(23(30)31)9-18(11-20)24(32)33/h4-12H,1-3H3,(H,30,31)(H,32,33)(H,26,27,29)/b21-12+
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n/an/a 1.70E+5n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM119101
PNG
(MurD inhibitor (compound 43))
Show SMILES OC(=O)CC[C@@H](NC(=O)c1ccc(CNc2cccc(C=C3SC(S)=NC3=O)c2)cc1)C(O)=O
Show InChI InChI=1S/C23H21N3O6S2/c27-19(28)9-8-17(22(31)32)25-20(29)15-6-4-13(5-7-15)12-24-16-3-1-2-14(10-16)11-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/t17-/m1/s1
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n/an/a 1.74E+5n/an/an/an/an/an/a



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





Citation and Details
More data for this
Ligand-Target Pair
MurD


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(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
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/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM119099
PNG
(MurD inhibitor (compound 41))
Show SMILES OC(=O)C1CCC(NS(=O)(=O)c2ccc3cc(OCc4ccc(cc4F)C#N)ccc3c2)C(C1)C(O)=O
Show InChI InChI=1S/C26H23FN2O7S/c27-23-9-15(13-28)1-2-19(23)14-36-20-6-3-17-11-21(7-4-16(17)10-20)37(34,35)29-24-8-5-18(25(30)31)12-22(24)26(32)33/h1-4,6-7,9-11,18,22,24,29H,5,8,12,14H2,(H,30,31)(H,32,33)
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n/an/a 1.82E+5n/an/an/an/an/an/a



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





Citation and Details
More data for this
Ligand-Target Pair
MurD


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM119102
PNG
(MurD inhibitor (compound 44))
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(CNc2cccc(C=C3SC(S)=NC3=O)c2)cc1)C(O)=O
Show InChI InChI=1S/C23H21N3O6S2/c27-19(28)9-8-17(22(31)32)25-20(29)15-6-4-13(5-7-15)12-24-16-3-1-2-14(10-16)11-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/t17-/m0/s1
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n/an/a 2.06E+5n/an/an/an/an/an/a



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





Citation and Details
More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM50046815
PNG
(CHEMBL3310461)
Show SMILES Cc1cc(\C=C2\S\C(NC2=O)=N\c2ccccc2)c(C)n1-c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H19N3O5S/c1-13-8-15(12-20-21(28)26-24(33-20)25-18-6-4-3-5-7-18)14(2)27(13)19-10-16(22(29)30)9-17(11-19)23(31)32/h3-12H,1-2H3,(H,29,30)(H,31,32)(H,25,26,28)/b20-12+
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n/an/a 2.06E+5n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM119087
PNG
(MurC/D inhibitor (compound 26))
Show SMILES Oc1ccc(C=NNC(=O)c2[nH]nc3ccccc23)c(O)c1O
Show InChI InChI=1S/C15H12N4O4/c20-11-6-5-8(13(21)14(11)22)7-16-19-15(23)12-9-3-1-2-4-10(9)17-18-12/h1-7,20-22H,(H,17,18)(H,19,23)/b16-7+
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n/an/a 2.30E+5n/an/an/an/an/an/a



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





Citation and Details
More data for this
Ligand-Target Pair
MurD


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(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
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/an/an/a



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





Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(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
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...


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More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(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
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


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More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM26442
PNG
((2R)-2-[(6-methoxynaphthalene-2-)sulfonamido]penta...)
Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C16H17NO7S/c1-24-12-4-2-11-9-13(5-3-10(11)8-12)25(22,23)17-14(16(20)21)6-7-15(18)19/h2-5,8-9,14,17H,6-7H2,1H3,(H,18,19)(H,20,21)/t14-/m1/s1
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n/an/a 5.90E+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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM26448
PNG
((2R)-2-{[6-(carboxymethoxy)naphthalene-2-]sulfonam...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCC(O)=O)ccc2c1)C(O)=O
Show InChI InChI=1S/C17H17NO9S/c19-15(20)6-5-14(17(23)24)18-28(25,26)13-4-2-10-7-12(27-9-16(21)22)3-1-11(10)8-13/h1-4,7-8,14,18H,5-6,9H2,(H,19,20)(H,21,22)(H,23,24)/t14-/m1/s1
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n/an/a 6.30E+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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM26460
PNG
((2S)-2-[(6-butoxynaphthalene-2-)sulfonamido]pentan...)
Show SMILES CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](CCC(O)=O)C(O)=O
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-/m0/s1
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n/an/a 7.10E+5n/an/an/an/an/an/a



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





Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(Escherichia coli (strain K12))
BDBM26460
PNG
((2S)-2-[(6-butoxynaphthalene-2-)sulfonamido]pentan...)
Show SMILES CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](CCC(O)=O)C(O)=O
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-/m0/s1
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n/an/a 7.10E+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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MurD


(Escherichia coli (strain K12))
BDBM26440
PNG
((2R)-2-(naphthalene-2-sulfonamido)pentanedioic aci...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C15H15NO6S/c17-14(18)8-7-13(15(19)20)16-23(21,22)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13,16H,7-8H2,(H,17,18)(H,19,20)/t13-/m1/s1
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n/an/a 8.10E+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...


Citation and Details
More data for this
Ligand-Target Pair
MurD


(Escherichia coli (strain K12))
BDBM26463
PNG
((2R)-2-[(6-butoxynaphthalene-2-)(methyl)sulfonamid...)
Show SMILES CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N(C)[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H25NO7S/c1-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21(2)18(20(24)25)9-10-19(22)23/h5-8,12-13,18H,3-4,9-11H2,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1
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n/an/a>1.00E+6n/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MurD


(Escherichia coli (strain K12))
BDBM26449
PNG
((2R)-2-{[6-(3-carboxypropoxy)naphthalene-2-]sulfon...)
Show SMILES OC(=O)CCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H21NO9S/c21-17(22)2-1-9-29-14-5-3-13-11-15(6-4-12(13)10-14)30(27,28)20-16(19(25)26)7-8-18(23)24/h3-6,10-11,16,20H,1-2,7-9H2,(H,21,22)(H,23,24)(H,25,26)/t16-/m1/s1
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n/an/a>1.00E+6n/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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