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Compile Data Set for Download or QSAR

Found 28 hits with Last Name = 'kristan' and Initial = 'k'   
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-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM50021359
PNG
(CHEMBL3288597)
Show SMILES [O-][N+](=O)c1ccc2NC(=O)\C(=C3/SC(=S)N(NC(=O)c4cccnc4)C3=O)c2c1
Show InChI InChI=1S/C17H9N5O5S2/c23-14(8-2-1-5-18-7-8)20-21-16(25)13(29-17(21)28)12-10-6-9(22(26)27)3-4-11(10)19-15(12)24/h1-7H,(H,19,24)(H,20,23)/b13-12-
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1.15E+5n/an/an/an/an/an/an/an/a



Slovenia National Institute of Chemistry

Curated by ChEMBL


Assay Description
Competitive inhibition of Escherichia coli MurD ligase activity using UDP-N-acetylmuramyl-L-alanine as a substrate


Eur J Med Chem 83: 92-101 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.021
BindingDB Entry DOI: 10.7270/Q25D8TDN
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149609
PNG
((E)-3-Phenyl-acrylic acid benzyl ester | CHEMBL361...)
Show SMILES O=C(OCc1ccccc1)\C=C\c1ccccc1
Show InChI InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+
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n/an/a 700n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149607
PNG
(2-Oxo-2H-chromene-3-carboxylic acid benzyl ester |...)
Show SMILES O=C(OCc1ccccc1)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C17H12O4/c18-16(20-11-12-6-2-1-3-7-12)14-10-13-8-4-5-9-15(13)21-17(14)19/h1-10H,11H2
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149603
PNG
((E)-3-Phenyl-acrylic acid 2-(1,3-dioxo-1,3-dihydro...)
Show SMILES O=C(OCCN1C(=O)c2ccccc2C1=O)\C=C\c1ccccc1
Show InChI InChI=1S/C19H15NO4/c21-17(11-10-14-6-2-1-3-7-14)24-13-12-20-18(22)15-8-4-5-9-16(15)19(20)23/h1-11H,12-13H2/b11-10+
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149609
PNG
((E)-3-Phenyl-acrylic acid benzyl ester | CHEMBL361...)
Show SMILES O=C(OCc1ccccc1)\C=C\c1ccccc1
Show InChI InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed reduction reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149607
PNG
(2-Oxo-2H-chromene-3-carboxylic acid benzyl ester |...)
Show SMILES O=C(OCc1ccccc1)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C17H12O4/c18-16(20-11-12-6-2-1-3-7-12)14-10-13-8-4-5-9-15(13)21-17(14)19/h1-10H,11H2
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed reduction reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149614
PNG
((E)-3-Phenyl-acrylic acid 1,3-dioxo-1,3-dihydro-is...)
Show SMILES O=C(OCN1C(=O)c2ccccc2C1=O)\C=C\c1ccccc1
Show InChI InChI=1S/C18H13NO4/c20-16(11-10-13-6-2-1-3-7-13)23-12-19-17(21)14-8-4-5-9-15(14)18(19)22/h1-11H,12H2/b11-10+
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149613
PNG
((E)-3-Phenyl-acrylic acid naphthalen-1-yl ester | ...)
Show SMILES O=C(Oc1cccc2ccccc12)\C=C\c1ccccc1
Show InChI InChI=1S/C19H14O2/c20-19(14-13-15-7-2-1-3-8-15)21-18-12-6-10-16-9-4-5-11-17(16)18/h1-14H/b14-13+
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149606
PNG
((E)-3-Phenyl-acrylic acid 4-cyano-phenyl ester | C...)
Show SMILES O=C(Oc1ccc(cc1)C#N)\C=C\c1ccccc1
Show InChI InChI=1S/C16H11NO2/c17-12-14-6-9-15(10-7-14)19-16(18)11-8-13-4-2-1-3-5-13/h1-11H/b11-8+
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149611
PNG
((E)-3-Phenyl-acrylic acid 3,4,5-trimethoxy-benzyl ...)
Show SMILES COc1cc(COC(=O)\C=C\c2ccccc2)cc(OC)c1OC
Show InChI InChI=1S/C19H20O5/c1-21-16-11-15(12-17(22-2)19(16)23-3)13-24-18(20)10-9-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3/b10-9+
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149612
PNG
((E)-3-Phenyl-acrylic acid phenyl ester | CHEMBL182...)
Show SMILES O=C(Oc1ccccc1)\C=C\c1ccccc1
Show InChI InChI=1S/C15H12O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
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n/an/a 2.60E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149603
PNG
((E)-3-Phenyl-acrylic acid 2-(1,3-dioxo-1,3-dihydro...)
Show SMILES O=C(OCCN1C(=O)c2ccccc2C1=O)\C=C\c1ccccc1
Show InChI InChI=1S/C19H15NO4/c21-17(11-10-14-6-2-1-3-7-14)24-13-12-20-18(22)15-8-4-5-9-16(15)19(20)23/h1-11H,12-13H2/b11-10+
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n/an/a 9.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed reduction reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149604
PNG
((E)-3-Phenyl-acrylic acid 3-phenoxy-benzyl ester |...)
Show SMILES O=C(OCc1cccc(Oc2ccccc2)c1)\C=C\c1ccccc1
Show InChI InChI=1S/C22H18O3/c23-22(15-14-18-8-3-1-4-9-18)24-17-19-10-7-13-21(16-19)25-20-11-5-2-6-12-20/h1-16H,17H2/b15-14+
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n/an/a 1.30E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149610
PNG
((E)-3-Phenyl-acrylic acid 3-methoxy-phenyl ester |...)
Show SMILES COc1cccc(OC(=O)\C=C\c2ccccc2)c1
Show InChI InChI=1S/C16H14O3/c1-18-14-8-5-9-15(12-14)19-16(17)11-10-13-6-3-2-4-7-13/h2-12H,1H3/b11-10+
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n/an/a 1.35E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149605
PNG
((E)-3-Phenyl-acrylic acid 4-octanoylamino-phenyl e...)
Show SMILES CCCCCCCC(=O)Nc1ccc(OC(=O)\C=C\c2ccccc2)cc1
Show InChI InChI=1S/C23H27NO3/c1-2-3-4-5-9-12-22(25)24-20-14-16-21(17-15-20)27-23(26)18-13-19-10-7-6-8-11-19/h6-8,10-11,13-18H,2-5,9,12H2,1H3,(H,24,25)/b18-13+
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149608
PNG
((E)-3-Phenyl-acrylic acid 4-acetylamino-phenyl est...)
Show SMILES CC(=O)Nc1ccc(OC(=O)\C=C\c2ccccc2)cc1
Show InChI InChI=1S/C17H15NO3/c1-13(19)18-15-8-10-16(11-9-15)21-17(20)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,18,19)/b12-7+
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149612
PNG
((E)-3-Phenyl-acrylic acid phenyl ester | CHEMBL182...)
Show SMILES O=C(Oc1ccccc1)\C=C\c1ccccc1
Show InChI InChI=1S/C15H12O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed reduction reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149605
PNG
((E)-3-Phenyl-acrylic acid 4-octanoylamino-phenyl e...)
Show SMILES CCCCCCCC(=O)Nc1ccc(OC(=O)\C=C\c2ccccc2)cc1
Show InChI InChI=1S/C23H27NO3/c1-2-3-4-5-9-12-22(25)24-20-14-16-21(17-15-20)27-23(26)18-13-19-10-7-6-8-11-19/h6-8,10-11,13-18H,2-5,9,12H2,1H3,(H,24,25)/b18-13+
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed reduction reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
17beta-hydroxysteroid dehydrogenase


(Curvularia lunata)
BDBM50149608
PNG
((E)-3-Phenyl-acrylic acid 4-acetylamino-phenyl est...)
Show SMILES CC(=O)Nc1ccc(OC(=O)\C=C\c2ccccc2)cc1
Show InChI InChI=1S/C17H15NO3/c1-13(19)18-15-8-10-16(11-9-15)21-17(20)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,18,19)/b12-7+
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed reduction reaction


Bioorg Med Chem Lett 14: 3933-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.069
BindingDB Entry DOI: 10.7270/Q2V40TN6
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM50021359
PNG
(CHEMBL3288597)
Show SMILES [O-][N+](=O)c1ccc2NC(=O)\C(=C3/SC(=S)N(NC(=O)c4cccnc4)C3=O)c2c1
Show InChI InChI=1S/C17H9N5O5S2/c23-14(8-2-1-5-18-7-8)20-21-16(25)13(29-17(21)28)12-10-6-9(22(26)27)3-4-11(10)19-15(12)24/h1-7H,(H,19,24)(H,20,23)/b13-12-
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n/an/an/a 1.11E+5n/an/an/an/an/a



Slovenia National Institute of Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 4 by 1H/13C-HSQC 2D NMR spectroscopy


Eur J Med Chem 83: 92-101 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.021
BindingDB Entry DOI: 10.7270/Q25D8TDN
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26444
PNG
((2R)-2-[(6-butoxynaphthalene-2-)sulfonamido]pentan...)
Show SMILES CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
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n/an/an/a 1.20E+5n/an/an/an/an/a



Slovenia National Institute of Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 123 by 1H/13C-HSQC 2D NMR spectroscopy


Eur J Med Chem 83: 92-101 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.021
BindingDB Entry DOI: 10.7270/Q25D8TDN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM50021359
PNG
(CHEMBL3288597)
Show SMILES [O-][N+](=O)c1ccc2NC(=O)\C(=C3/SC(=S)N(NC(=O)c4cccnc4)C3=O)c2c1
Show InChI InChI=1S/C17H9N5O5S2/c23-14(8-2-1-5-18-7-8)20-21-16(25)13(29-17(21)28)12-10-6-9(22(26)27)3-4-11(10)19-15(12)24/h1-7H,(H,19,24)(H,20,23)/b13-12-
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n/an/an/a 1.06E+5n/an/an/an/an/a



Slovenia National Institute of Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 71 by 1H/13C-HSQC 2D NMR spectroscopy


Eur J Med Chem 83: 92-101 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.021
BindingDB Entry DOI: 10.7270/Q25D8TDN
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM50021359
PNG
(CHEMBL3288597)
Show SMILES [O-][N+](=O)c1ccc2NC(=O)\C(=C3/SC(=S)N(NC(=O)c4cccnc4)C3=O)c2c1
Show InChI InChI=1S/C17H9N5O5S2/c23-14(8-2-1-5-18-7-8)20-21-16(25)13(29-17(21)28)12-10-6-9(22(26)27)3-4-11(10)19-15(12)24/h1-7H,(H,19,24)(H,20,23)/b13-12-
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n/an/an/a 7.90E+4n/an/an/an/an/a



Slovenia National Institute of Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 43 by 1H/13C-HSQC 2D NMR spectroscopy


Eur J Med Chem 83: 92-101 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.021
BindingDB Entry DOI: 10.7270/Q25D8TDN
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26455
PNG
((2R)-2-({6-[(4-cyano-2-fluorophenyl)methoxy]naphth...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCc3ccc(cc3F)C#N)ccc2c1)C(O)=O |r|
Show InChI InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1
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n/an/an/a 5.50E+3n/an/an/an/an/a



Slovenia National Institute of Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 56 by 1H/13C-HSQC 2D NMR spectroscopy


Eur J Med Chem 83: 92-101 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.021
BindingDB Entry DOI: 10.7270/Q25D8TDN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26455
PNG
((2R)-2-({6-[(4-cyano-2-fluorophenyl)methoxy]naphth...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCc3ccc(cc3F)C#N)ccc2c1)C(O)=O |r|
Show InChI InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1
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n/an/an/a 2.20E+3n/an/an/an/an/a



Slovenia National Institute of Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 9 by 1H/13C-HSQC 2D NMR spectroscopy


Eur J Med Chem 83: 92-101 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.021
BindingDB Entry DOI: 10.7270/Q25D8TDN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26444
PNG
((2R)-2-[(6-butoxynaphthalene-2-)sulfonamido]pentan...)
Show SMILES CCCCOc1ccc2cc(ccc2c1)S(=O)(=O)N[C@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
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n/an/an/a 2.10E+5n/an/an/an/an/a



Slovenia National Institute of Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 4 by 1H/13C-HSQC 2D NMR spectroscopy


Eur J Med Chem 83: 92-101 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.021
BindingDB Entry DOI: 10.7270/Q25D8TDN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM26455
PNG
((2R)-2-({6-[(4-cyano-2-fluorophenyl)methoxy]naphth...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCc3ccc(cc3F)C#N)ccc2c1)C(O)=O |r|
Show InChI InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1
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n/an/an/a 7.00E+3n/an/an/an/an/a



Slovenia National Institute of Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 13 by 1H/13C-HSQC 2D NMR spectroscopy


Eur J Med Chem 83: 92-101 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.021
BindingDB Entry DOI: 10.7270/Q25D8TDN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Escherichia coli (strain K12))
BDBM50021359
PNG
(CHEMBL3288597)
Show SMILES [O-][N+](=O)c1ccc2NC(=O)\C(=C3/SC(=S)N(NC(=O)c4cccnc4)C3=O)c2c1
Show InChI InChI=1S/C17H9N5O5S2/c23-14(8-2-1-5-18-7-8)20-21-16(25)13(29-17(21)28)12-10-6-9(22(26)27)3-4-11(10)19-15(12)24/h1-7H,(H,19,24)(H,20,23)/b13-12-
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n/an/an/a 9.80E+4n/an/an/an/an/a



Slovenia National Institute of Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase by 1H/13C-HSQC 2D NMR spectroscopy


Eur J Med Chem 83: 92-101 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.021
BindingDB Entry DOI: 10.7270/Q25D8TDN
More data for this
Ligand-Target Pair