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PDB code 2QFT

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
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
5-enolpyruvylshikimate-3-phosphate synthase

  (426/427 > 99%)
(Escherichia coli (strain K12))
BDBM100283
PNG
((3R,4S,5R)-4,5-dihydroxy-3-phosphonooxycyclohexene...)
Show SMILES O[C@@H]1CC(=C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O
Show InChI InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1
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KEGG

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KEGG
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PC sid
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PubMed
n/an/an/a 7.00E+3n/an/an/a7.020



Monsanto Agricultural Company





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

  (426/427 > 99%)
(Escherichia coli (strain K12))
BDBM50280242
PNG
((3R,4S,5R)-4,5-Dihydroxy-3-phosphonooxy-cyclohex-1...)
Show SMILES O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O
Show InChI InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1
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KEGG

UniProtKB/SwissProt

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PC cid
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Article
n/an/an/a 7.00E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of E. coli 5-enolpyruvyl-shikimate-3-phosphate synthase (EPSP).


Bioorg Med Chem Lett 3: 2857-2862 (1993)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-enolpyruvylshikimate-3-phosphate synthase

  (426/427 > 99%)
(Escherichia coli (strain K12))
BDBM50280242
PNG
((3R,4S,5R)-4,5-Dihydroxy-3-phosphonooxy-cyclohex-1...)
Show SMILES O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O
Show InChI InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
PDB
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Article
n/an/an/a 8.00E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant of the at EPSP synthase was determined


Bioorg Med Chem Lett 2: 1435-1440 (1992)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-enolpyruvylshikimate-3-phosphate synthase

  (426/427 > 99%)
(Escherichia coli (strain K12))
BDBM50280242
PNG
((3R,4S,5R)-4,5-Dihydroxy-3-phosphonooxy-cyclohex-1...)
Show SMILES O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O
Show InChI InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
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PC cid
PC sid
PDB
UniChem

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PDB
Article
n/an/an/a 7.00E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli EPSP synthase


Bioorg Med Chem Lett 4: 2605-2608 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-enolpyruvylshikimate-3-phosphate synthase

  (426/427 > 99%)
(Escherichia coli (strain K12))
BDBM50280242
PNG
((3R,4S,5R)-4,5-Dihydroxy-3-phosphonooxy-cyclohex-1...)
Show SMILES O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O
Show InChI InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
n/an/an/a 7.00E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against EPSP(5-enolpyruvylshikimate 3-phosphate) synthase in Escherichia coli.


Bioorg Med Chem Lett 6: 2853-2858 (1996)

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

Search BindingMOAD for More Affinity Data:

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