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BDBM26455 (2R)-2-({6-[(4-cyano-2-fluorophenyl)methoxy]naphthalene-2-}sulfonamido)pentanedioic acid::MurD inhibitor (compound 40)::naphthalene-N-sulfonyl-D-glu derivative, 17n

SMILES: OC(=O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OCc3ccc(cc3F)C#N)ccc2c1)C(O)=O

InChI Key: InChIKey=IRJUSGUHNFMVCK-RNZRUAGMNA-N

Data: 2 IC50  3 Kd

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 26455   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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 |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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Article
PubMed
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 |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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PubMed
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))
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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PubMed
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


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 |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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PubMed
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


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 |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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Article
PubMed
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


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