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Compile Data Set for Download or QSAR

Found 17 hits of kd data for polymerid = 50003098   
Target/Host
(Institution)
LigandTarget/Host
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
5-enolpyruvylshikimate-3-phosphate synthase


(Escherichia coli (strain K12))
BDBM50421383
PNG
(CHEMBL1627014)
Show SMILES O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C([O-])=O)O[C@](CF)(OP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C10H15FO14P2/c11-3-10(9(15)16,25-27(20,21)22)23-5-1-4(8(13)14)2-6(7(5)12)24-26(17,18)19/h2,5-7,12H,1,3H2,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22)/p-1/t5-,6-,7+,10-/m1/s1
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n/an/an/a 0.600n/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
5-enolpyruvylshikimate-3-phosphate synthase


(Escherichia coli (strain K12))
BDBM50280240
PNG
((3R,4S,5R)-4-hydroxy-5-[(1S)-1-methyl-2-oxido-2-ox...)
Show SMILES C[C@@](O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O)(C([O-])=O)P([O-])([O-])=O
Show InChI InChI=1S/C10H16O13P2/c1-10(9(14)15,24(16,17)18)22-5-2-4(8(12)13)3-6(7(5)11)23-25(19,20)21/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/p-6/t5-,6-,7+,10+/m1/s1
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n/an/an/a 15n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant against EPSP synthase


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))
BDBM50281349
PNG
(CHEMBL95764 | N-(phosphonomethyl)glycine | glyphos...)
Show SMILES OC(=O)CNCP(O)(O)=O
Show InChI InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
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160n/an/a 160n/a 0.120 7.80E+5n/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the dissociation constant against E. coli 5-enolpyruvyl-shikimate-3-phosphate synthase


Bioorg Med Chem Lett 3: 2863-2868 (1993)


Article DOI: 10.1016/S0960-894X(01)80780-0
BindingDB Entry DOI: 10.7270/Q2P55NF4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-enolpyruvylshikimate-3-phosphate synthase


(Escherichia coli (strain K12))
BDBM50281349
PNG
(CHEMBL95764 | N-(phosphonomethyl)glycine | glyphos...)
Show SMILES OC(=O)CNCP(O)(O)=O
Show InChI InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
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n/an/an/a 160n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the dissociation constant against E. coli 5-enolpyruvyl-shikimate-3-phosphate synthase


Bioorg Med Chem Lett 3: 2863-2868 (1993)


Article DOI: 10.1016/S0960-894X(01)80780-0
BindingDB Entry DOI: 10.7270/Q2P55NF4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-enolpyruvylshikimate-3-phosphate synthase


(Escherichia coli (strain K12))
BDBM50281349
PNG
(CHEMBL95764 | N-(phosphonomethyl)glycine | glyphos...)
Show SMILES OC(=O)CNCP(O)(O)=O
Show InChI InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
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n/an/an/a 160n/an/an/a7.020



Monsanto Agricultural Company





Biochemistry 27: 1604-10 (1988)


Article DOI: 10.1021/bi00405a032
BindingDB Entry DOI: 10.7270/Q2J101SN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-enolpyruvylshikimate-3-phosphate synthase


(Escherichia coli (strain K12))
BDBM50281348
PNG
((N-Phosphonomethyl-hydrazino)-acetic acid | CHEMBL...)
Show SMILES NN(CC(O)=O)CP(O)(O)=O
Show InChI InChI=1S/C3H9N2O5P/c4-5(1-3(6)7)2-11(8,9)10/h1-2,4H2,(H,6,7)(H2,8,9,10)
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610n/an/a 500n/a 0.160 3.20E+5n/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the dissociation constant against E. coli 5-enolpyruvyl-shikimate-3-phosphate synthase


Bioorg Med Chem Lett 3: 2863-2868 (1993)


Article DOI: 10.1016/S0960-894X(01)80780-0
BindingDB Entry DOI: 10.7270/Q2P55NF4
More data for this
Ligand-Target Pair
5-enolpyruvylshikimate-3-phosphate synthase


(Escherichia coli (strain K12))
BDBM50281348
PNG
((N-Phosphonomethyl-hydrazino)-acetic acid | CHEMBL...)
Show SMILES NN(CC(O)=O)CP(O)(O)=O
Show InChI InChI=1S/C3H9N2O5P/c4-5(1-3(6)7)2-11(8,9)10/h1-2,4H2,(H,6,7)(H2,8,9,10)
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n/an/an/a 500n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the dissociation constant against E. coli 5-enolpyruvyl-shikimate-3-phosphate synthase


Bioorg Med Chem Lett 3: 2863-2868 (1993)


Article DOI: 10.1016/S0960-894X(01)80780-0
BindingDB Entry DOI: 10.7270/Q2P55NF4
More data for this
Ligand-Target Pair
5-enolpyruvylshikimate-3-phosphate synthase


(Escherichia coli (strain K12))
BDBM50281341
PNG
((3R,4S,5R)-5-(1-carboxyethenyloxy)-4-hydroxy-3-(ph...)
Show SMILES O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OC(=C)C(O)=O
Show InChI InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1
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n/an/an/a 1.00E+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 (docked)
5-enolpyruvylshikimate-3-phosphate synthase


(Escherichia coli (strain K12))
BDBM50281990
PNG
(CHEMBL33426 | Trisodium salt of (3R,4S,5R)-5-(1-Ca...)
Show SMILES O[C@H]1[C@@H](CC(=C[C@H]1OP(O)([O-])=O)C([O-])=O)OC(=C)C([O-])=O
Show InChI InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-3/t6-,7-,8+/m1/s1
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n/an/an/a 1.00E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against E. coli EPSP(5-enolpyruvyl-shikimate-3-phosphate) synthase


Bioorg Med Chem Lett 3: 1435-1440 (1993)


Article DOI: 10.1016/S0960-894X(01)80425-X
BindingDB Entry DOI: 10.7270/Q2SN08W8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
5-enolpyruvylshikimate-3-phosphate synthase


(Escherichia coli (strain K12))
BDBM50281341
PNG
((3R,4S,5R)-5-(1-carboxyethenyloxy)-4-hydroxy-3-(ph...)
Show SMILES O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OC(=C)C(O)=O
Show InChI InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1
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n/an/an/a 1.00E+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 (docked)
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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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
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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))
BDBM50281988
PNG
(CHEMBL32352 | Sodium salt of (3R,4S,5R)-4,5-Dihydr...)
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-1/t4-,5-,6+/m1/s1
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n/an/an/a 7.00E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against E. coli EPSP(5-enolpyruvyl-shikimate-3-phosphate) Synthase


Bioorg Med Chem Lett 3: 1435-1440 (1993)


Article DOI: 10.1016/S0960-894X(01)80425-X
BindingDB Entry DOI: 10.7270/Q2SN08W8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
5-enolpyruvylshikimate-3-phosphate synthase


(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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n/an/an/a 7.00E+3n/an/an/a7.020



Monsanto Agricultural Company





Biochemistry 27: 1604-10 (1988)


Article DOI: 10.1021/bi00405a032
BindingDB Entry DOI: 10.7270/Q2J101SN
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
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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)
5-enolpyruvylshikimate-3-phosphate synthase


(Escherichia coli (strain K12))
BDBM50280239
PNG
((3-Carboxy-6-hydroxy-5-phosphonooxy-cyclohex-3-eny...)
Show SMILES O[C@@H]1[C@H](OP([O-])([O-])=O)C=C(C[C@H]1[NH+](CC([O-])=O)CP([O-])([O-])=O)C([O-])=O
Show InChI InChI=1S/C10H17NO12P2/c12-8(13)3-11(4-24(17,18)19)6-1-5(10(15)16)2-7(9(6)14)23-25(20,21)22/h2,6-7,9,14H,1,3-4H2,(H,12,13)(H,15,16)(H2,17,18,19)(H2,20,21,22)/p-5/t6-,7-,9+/m1/s1
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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 (docked)
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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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)