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Articleid 50029177

Compile data set for download or QSAR
Found 16 hits of 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
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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Article
 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))		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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n/an/a 1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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))		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 |c:4|
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/a 1.80E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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))		BDBM50281995
PNG
(CHEMBL284334 | Disodium salt of 3-Phosphonooxy-cyc...)
Show SMILES OP([O-])(=O)OC1CCCC(=C1)C([O-])=O |c:9|
Show InChI InChI=1S/C7H11O6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h4,6H,1-3H2,(H,8,9)(H2,10,11,12)/p-2
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n/an/a 7.50E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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))		BDBM50281987
PNG
(2-(3-Carboxy-cyclohex-2-enyloxy)-malonic acid | CH...)
Show SMILES OC(=O)C(OC1CCCC(=C1)C(O)=O)C(O)=O |c:9|
Show InChI InChI=1S/C10H12O7/c11-8(12)5-2-1-3-6(4-5)17-7(9(13)14)10(15)16/h4,6-7H,1-3H2,(H,11,12)(H,13,14)(H,15,16)
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n/an/a 1.50E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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))		BDBM50281996
PNG
(2-(3-Carboxy-cyclohex-2-enyl)-malonic acid | CHEMB...)
Show SMILES OC(=O)C(C1CCCC(=C1)C(O)=O)C(O)=O |c:8|
Show InChI InChI=1S/C10H12O6/c11-8(12)6-3-1-2-5(4-6)7(9(13)14)10(15)16/h4-5,7H,1-3H2,(H,11,12)(H,13,14)(H,15,16)
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n/an/a>9.00E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50281992
PNG
(CHEMBL32407 | Disodium salt of 3-Phosphonomethyl-c...)
Show SMILES OP([O-])(=O)CC1=CC(CCC1)C([O-])=O |t:5|
Show InChI InChI=1S/C8H13O5P/c9-8(10)7-3-1-2-6(4-7)5-14(11,12)13/h4,7H,1-3,5H2,(H,9,10)(H2,11,12,13)/p-2
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n/an/a>9.00E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50281991
PNG
(3-Phosphonomethoxy-cyclohex-1-enecarboxylic acid |...)
Show SMILES OC(=O)C1=CC(CCC1)OCP(O)(O)=O |t:3|
Show InChI InChI=1S/C8H13O6P/c9-8(10)6-2-1-3-7(4-6)14-5-15(11,12)13/h4,7H,1-3,5H2,(H,9,10)(H2,11,12,13)
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n/an/a>9.00E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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))		BDBM50281986
PNG
(3-Phosphonomethylene-cyclohex-1-enecarboxylic acid...)
Show SMILES OC(=O)C1=C\C(CCC1)=C\P(O)(O)=O |t:3|
Show InChI InChI=1S/C8H11O5P/c9-8(10)7-3-1-2-6(4-7)5-14(11,12)13/h4-5H,1-3H2,(H,9,10)(H2,11,12,13)/b6-5+
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n/an/a>9.00E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50281989
PNG
(CHEMBL285416 | Sodium; (3-carboxy-5,6-dihydroxy-cy...)
Show SMILES O[C@@H]1C=C(C[C@@H](OC(=O)CP(O)([O-])=O)[C@@H]1O)C([O-])=O |c:2|
Show InChI InChI=1S/C9H13O9P/c10-5-1-4(9(13)14)2-6(8(5)12)18-7(11)3-19(15,16)17/h1,5-6,8,10,12H,2-3H2,(H,13,14)(H2,15,16,17)/p-2/t5-,6-,8-/m1/s1
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n/an/a>9.00E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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))		BDBM50281997
PNG
(3-Phosphonomethylene-cyclohex-1-enecarboxylic acid...)
Show SMILES OC(=O)C1=C\C(CCC1)=C/P(O)(O)=O |t:3|
Show InChI InChI=1S/C8H11O5P/c9-8(10)7-3-1-2-6(4-7)5-14(11,12)13/h4-5H,1-3H2,(H,9,10)(H2,11,12,13)/b6-5-
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n/an/a>9.00E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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
3-phosphoshikimate 1-carboxyvinyltransferase


(Escherichia coli (strain K12))		BDBM50281345
PNG
((3R,4R,5R)-5-Carboxymethoxy-3,4-dihydroxy-cyclohex...)
Show SMILES O[C@@H]1C=C(C[C@@H](OCC(O)=O)[C@@H]1O)C(O)=O |c:2|
Show InChI InChI=1S/C9H12O7/c10-5-1-4(9(14)15)2-6(8(5)13)16-3-7(11)12/h1,5-6,8,10,13H,2-3H2,(H,11,12)(H,14,15)/t5-,6-,8-/m1/s1
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n/an/a>9.00E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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))		BDBM50281994
PNG
(CHEMBL430544 | Disodium salt of (3R,4R,5R)-5-(1-Ca...)
Show SMILES O[C@@H]1C=C(C[C@@H](OC(=C)C([O-])=O)[C@@H]1O)C([O-])=O |c:2|
Show InChI InChI=1S/C10H12O7/c1-4(9(13)14)17-7-3-5(10(15)16)2-6(11)8(7)12/h2,6-8,11-12H,1,3H2,(H,13,14)(H,15,16)/p-2/t6-,7-,8-/m1/s1
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n/an/a>9.00E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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))		BDBM50281998
PNG
((3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carbox...)
Show SMILES O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O |r,c:3|
Show InChI InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
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n/an/a>9.00E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 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 (crystal)
3-phosphoshikimate 1-carboxyvinyltransferase


(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 |c:4|
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)
3-phosphoshikimate 1-carboxyvinyltransferase


(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 |c:3|
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)
* indicates data uncertainty>20%