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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = '5-enolpyruvylshikimate-3-phosphate synthase' and Ligand = 'BDBM50280242'   
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


(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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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)


Article DOI: 10.1016/S0960-894X(01)80779-4
BindingDB Entry DOI: 10.7270/Q2SX6D43
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-enolpyruvylshikimate-3-phosphate synthase


(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
Purchase

KEGG
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
Inhibition of Escherichia coli EPSP synthase


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


Article DOI: 10.1016/S0960-894X(01)80293-6
BindingDB Entry DOI: 10.7270/Q25M666T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-enolpyruvylshikimate-3-phosphate synthase


(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
Purchase

KEGG
PC cid
PC sid
PDB
UniChem

Similars

PDB
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)


Article DOI: 10.1016/S0960-894X(00)80527-2
BindingDB Entry DOI: 10.7270/Q2XD1244
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-enolpyruvylshikimate-3-phosphate synthase


(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
Purchase

KEGG
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)


Article DOI: 10.1016/S0960-894X(96)00527-6
BindingDB Entry DOI: 10.7270/Q2833SJZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)