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PDB code 2VTD

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
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

  (438/438 = 100%)
(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=1/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-/s2
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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





Bioorg Chem 55: 2-15 (2014)

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

  (438/438 = 100%)
(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=1/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-/s2
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n/an/a 8.50E+4n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



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


J Med Chem 51: 7486-94 (2008)

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

  (438/438 = 100%)
(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=1/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-/s2
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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)

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

  (438/438 = 100%)
(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=1/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-/s2
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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)

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

  (438/438 = 100%)
(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=1/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-/s2
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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)

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

Similar Ligands in BindingDB*

Found 4 hits Enzyme Inhibition Constant Data.   
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

  (438/438 = 100%)
(Escherichia coli (strain K12))
BDBM26453
PNG
((2R)-2-({6-[(4-cyanophenyl)methoxy]naphthalene-2-}...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCc3ccc(cc3)C#N)ccc2c1)C(O)=O |r|
Show InChI InChI=1/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-/s2
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n/an/a 1.05E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



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


J Med Chem 51: 7486-94 (2008)

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

  (438/438 = 100%)
(Escherichia coli (strain K12))
BDBM26451
PNG
((2R)-2-{[6-(benzyloxy)naphthalene-2-]sulfonamido}p...)
Show SMILES OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCc3ccccc3)ccc2c1)C(O)=O |r|
Show InChI InChI=1/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-/s2
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n/an/a 2.39E+5n/an/an/an/a8.637



Lek Pharmaceuticals d.d.



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


J Med Chem 51: 7486-94 (2008)

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

  (438/438 = 100%)
(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 |r|
Show InChI InChI=1/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-/s2
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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...


J Med Chem 51: 7486-94 (2008)

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

  (438/438 = 100%)
(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 |r|
Show InChI InChI=1/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-/s2
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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...


J Med Chem 51: 7486-94 (2008)

More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output