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Compile Data Set for Download or QSAR

Found 30 hits of ki data for polymerid = 50003098   
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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50403588
PNG
(CHEMBL1627015)
Show SMILES O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C([O-])=O)O[C@@](OP(O)(O)=O)(C(F)F)C(O)=O |c:4|
Show InChI InChI=1S/C10H14F2O14P2/c11-8(12)10(9(16)17,26-28(21,22)23)24-4-1-3(7(14)15)2-5(6(4)13)25-27(18,19)20/h2,4-6,8,13H,1H2,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23)/p-1/t4-,5-,6+,10-/m1/s1
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 4n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50403587
PNG
(CHEMBL1627013)
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 |c:5|
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-1/t5-,6-,7+,10+/m1/s1
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 5n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(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 |c:5|
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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 15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency 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)
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50403591
PNG
(CHEMBL1160691)
Show SMILES OC(=O)c1cc(c[nH]1)C(=O)P(O)(O)O
Show InChI InChI=1S/C6H8NO6P/c8-5(9)4-1-3(2-7-4)6(10)14(11,12)13/h1-2,7,11-14H,(H,8,9)
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 15n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50403585
PNG
(CHEMBL1627010)
Show SMILES O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C([O-])=O)O[C@](OP(O)(O)=O)(C(O)=O)C(F)(F)F |c:4|
Show InChI InChI=1S/C10H13F3O14P2/c11-10(12,13)9(8(17)18,27-29(22,23)24)25-4-1-3(7(15)16)2-5(6(4)14)26-28(19,20)21/h2,4-6,14H,1H2,(H,15,16)(H,17,18)(H2,19,20,21)(H2,22,23,24)/p-1/t4-,5-,6+,9+/m1/s1
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 32n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50123088
PNG
(6,7-Dihydroxy-2-[1-(2-hydroxy-4-methoxy-phenyl)-me...)
Show SMILES COc1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1
Show InChI InChI=1S/C16H12O6/c1-21-9-3-2-8(12(18)7-9)6-13-14(19)10-4-5-11(17)15(20)16(10)22-13/h2-7,17-18,20H,1H3/b13-6+
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 100n/an/an/an/an/an/an/an/a



PanTherix Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibitory activity of the compound was determined with respect to EPSP (5-enolpyruvylshikimate- 3-phosphate) synthase

Bioorg Med Chem Lett 13: 423-6 (2003)


BindingDB Entry DOI: 10.7270/Q2TH8M2M
More data for this
Ligand-Target Pair
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50283574
PNG
(3-(Carboxy-phosphono-methoxy)-5-phosphonooxy-benzo...)
Show SMILES OP([O-])(=O)Oc1cc(OC(C([O-])=O)P(O)([O-])=O)cc(c1)C([O-])=O
Show InChI InChI=1S/C9H10O12P2/c10-7(11)4-1-5(3-6(2-4)21-23(17,18)19)20-9(8(12)13)22(14,15)16/h1-3,9H,(H,10,11)(H,12,13)(H2,14,15,16)(H2,17,18,19)/p-4
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 160n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(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/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the inhibition against Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase versus phosphoenolpyruvate

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)
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50403592
PNG
(CHEMBL1627011)
Show SMILES OC(=O)C(Oc1cc(OP(O)(O)=O)cc(c1)C([O-])=O)P(O)(O)=O
Show InChI InChI=1S/C9H10O12P2/c10-7(11)4-1-5(3-6(2-4)21-23(17,18)19)20-9(8(12)13)22(14,15)16/h1-3,9H,(H,10,11)(H,12,13)(H2,14,15,16)(H2,17,18,19)/p-1
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 160n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(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)
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50403590
PNG
(CHEMBL98868)
Show SMILES OC(=O)C(Oc1cc(cc(c1O)C(O)(C(O)=O)C(O)=O)C(O)=O)P(O)(O)=O
Show InChI InChI=1S/C12H11O14P/c13-6-4(12(22,10(18)19)11(20)21)1-3(7(14)15)2-5(6)26-9(8(16)17)27(23,24)25/h1-2,9,13,22H,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H2,23,24,25)
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 520n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50123114
PNG
(2-[1-(4-Diethylamino-phenyl)-meth-(E)-ylidene]-6,7...)
Show SMILES CCN(CC)c1ccc(\C=C2\Oc3c(ccc(O)c3O)C2=O)cc1
Show InChI InChI=1S/C19H19NO4/c1-3-20(4-2)13-7-5-12(6-8-13)11-16-17(22)14-9-10-15(21)18(23)19(14)24-16/h5-11,21,23H,3-4H2,1-2H3/b16-11+
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 650n/an/an/an/an/an/an/an/a



PanTherix Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibitory activity of the compound was determined with respect to EPSP (5-enolpyruvylshikimate- 3-phosphate) synthase

Bioorg Med Chem Lett 13: 423-6 (2003)


BindingDB Entry DOI: 10.7270/Q2TH8M2M
More data for this
Ligand-Target Pair
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50283579
PNG
(CHEMBL314675 | Di sodium;3,5-Bis-phosphonooxy-benz...)
Show SMILES OC(=O)c1cc(OP(O)([O-])=O)cc(OP(O)([O-])=O)c1
Show InChI InChI=1S/C7H8O10P2/c8-7(9)4-1-5(16-18(10,11)12)3-6(2-4)17-19(13,14)15/h1-3H,(H,8,9)(H2,10,11,12)(H2,13,14,15)/p-2
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 780n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50403586
PNG
(CHEMBL97331)
Show SMILES OC(=O)C(Oc1cc(OC(C(O)=O)P(O)(O)=O)cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C12H11O13P/c13-8(14)4-1-5(24-7(9(15)16)10(17)18)3-6(2-4)25-12(11(19)20)26(21,22)23/h1-3,7,12H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H2,21,22,23)
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 1.30E+3n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50281993
PNG
(CHEMBL287334 | Trisodium salt of (3R,4S,5R)-5-Carb...)
Show SMILES O[C@H]1[C@@H](CC(=C[C@H]1OP(O)([O-])=O)C([O-])=O)OCC([O-])=O |c:4|
Show InChI InChI=1S/C9H13O10P/c10-7(11)3-18-5-1-4(9(13)14)2-6(8(5)12)19-20(15,16)17/h2,5-6,8,12H,1,3H2,(H,10,11)(H,13,14)(H2,15,16,17)/p-3/t5-,6-,8+/m1/s1
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 1.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant of the compound was calculated for 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)
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50281343
PNG
((3R,4S,5R)-5-Carboxymethoxy-4-hydroxy-3-phosphonoo...)
Show SMILES O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OCC(O)=O |c:4|
Show InChI InChI=1S/C9H13O10P/c10-7(11)3-18-5-1-4(9(13)14)2-6(8(5)12)19-20(15,16)17/h2,5-6,8,12H,1,3H2,(H,10,11)(H,13,14)(H2,15,16,17)/t5-,6-,8+/m1/s1
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 1.50E+3n/an/an/an/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)
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50283578
PNG
((3R,4R,5R)-5-Carboxymethoxy-4-hydroxy-3-phosphonoo...)
Show SMILES O[C@@H]1[C@@H](CC(=C[C@H]1OP(O)([O-])=O)C([O-])=O)OCC([O-])=O |c:4|
Show InChI InChI=1S/C9H13O10P/c10-7(11)3-18-5-1-4(9(13)14)2-6(8(5)12)19-20(15,16)17/h2,5-6,8,12H,1,3H2,(H,10,11)(H,13,14)(H2,15,16,17)/p-3/t5-,6-,8-/m1/s1
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 1.50E+3n/an/an/an/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)
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50281353
PNG
((Hydroxy-phosphonomethyl-amino)-acetic acid | CHEM...)
Show SMILES ON(CC(O)=O)CP(O)(O)=O
Show InChI InChI=1S/C3H8NO6P/c5-3(6)1-4(7)2-11(8,9)10/h7H,1-2H2,(H,5,6)(H2,8,9,10)
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 2.20E+3n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50281355
PNG
(CHEMBL96010 | [nitroso(phosphonomethyl)amino]aceti...)
Show SMILES OC(=O)CN(CP(O)(O)=O)N=O
Show InChI InChI=1S/C3H7N2O6P/c6-3(7)1-5(4-8)2-12(9,10)11/h1-2H2,(H,6,7)(H2,9,10,11)
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 2.20E+3n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50283582
PNG
(2-(3-Carboxy-5-dicarboxymethoxy-phenoxy)-malonic a...)
Show SMILES OC(=O)C(Oc1cc(OC(C(O)=O)C(O)=O)cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C13H10O12/c14-9(15)4-1-5(24-7(10(16)17)11(18)19)3-6(2-4)25-8(12(20)21)13(22)23/h1-3,7-8H,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)
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 2.50E+3n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50283582
PNG
(2-(3-Carboxy-5-dicarboxymethoxy-phenoxy)-malonic a...)
Show SMILES OC(=O)C(Oc1cc(OC(C(O)=O)C(O)=O)cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C13H10O12/c14-9(15)4-1-5(24-7(10(16)17)11(18)19)3-6(2-4)25-8(12(20)21)13(22)23/h1-3,7-8H,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)
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 2.50E+3n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50281344
PNG
(2-[(1R,5R,6S)-3-Carboxy-6-hydroxy-5-(oxalyl-amino)...)
Show SMILES O[C@H]1[C@@H](CC(=C[C@H]1OC(C(O)=O)C(O)=O)C(O)=O)NC(=O)C(O)=O |c:4|
Show InChI InChI=1S/C12H13NO11/c14-6-4(13-8(15)12(22)23)1-3(9(16)17)2-5(6)24-7(10(18)19)11(20)21/h2,4-7,14H,1H2,(H,13,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t4-,5-,6+/m1/s1
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 5.20E+3n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(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 |c:8|
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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 7.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the EPSP synthase by the compound expressed as weak apparent value

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)
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50403589
PNG
(CHEMBL1160690)
Show SMILES O[C@H]1CCC(=C[C@H]1OP(O)(O)=O)C(O)=O |r,c:4|
Show InChI InChI=1S/C7H11O7P/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h3,5-6,8H,1-2H2,(H,9,10)(H2,11,12,13)/t5-,6+/m0/s1
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 1.30E+4n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(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 |c:8|
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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 1.30E+4n/an/an/an/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)
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50281354
PNG
((Methyl-phosphonomethyl-amino)-acetic acid | CHEMB...)
Show SMILES CN(CC(O)=O)CP(O)(O)=O
Show InChI InChI=1S/C4H10NO5P/c1-5(2-4(6)7)3-11(8,9)10/h2-3H2,1H3,(H,6,7)(H2,8,9,10)
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 7.80E+4n/an/an/an/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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50280241
PNG
((3R,4S,5R)-5-amino-4-hydroxy-3-(phosphonatooxy)cyc...)
Show SMILES N[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O |c:3|
Show InChI InChI=1S/C7H12NO7P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,9H,1,8H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1
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 8.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Potency 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 (docked)
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50280241
PNG
((3R,4S,5R)-5-amino-4-hydroxy-3-(phosphonatooxy)cyc...)
Show SMILES N[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O |c:3|
Show InChI InChI=1S/C7H12NO7P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,9H,1,8H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1
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 9.00E+4n/an/an/an/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)
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50280241
PNG
((3R,4S,5R)-5-amino-4-hydroxy-3-(phosphonatooxy)cyc...)
Show SMILES N[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O |c:3|
Show InChI InChI=1S/C7H12NO7P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,9H,1,8H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1
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 9.00E+4n/an/an/an/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 (docked)