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Found 19 hits Enz. Inhib. hit(s) with Target = '3-dehydroquinate synthase' AND taxid = 83333   
Target
(Institution)
LigandTarget
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-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50280172
PNG
(1,3,4-Trihydroxy-5-phosphonomethyl-cyclohexanecarb...)
Show SMILES OC1CC(O)(CC(CP(O)(O)=O)C1O)C(O)=O
Show InChI InChI=1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)
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5.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Association rate constant of the compound was determined against 3-dehydroquinate synthase


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM93206
PNG
(2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carb...)
Show SMILES OC1CC(O)(OC(CP([O-])([O-])=O)C1O)C([O-])=O
Show InChI InChI=1S/C7H13O9P/c8-3-1-7(12,6(10)11)16-4(5(3)9)2-17(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3
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120n/an/an/an/an/an/an/an/a



Harvard University



Assay Description
Enzyme inhibition using dehydroquinate synthase.


Biochemistry 28: 7572-82 (1989)

More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50028881
PNG
((1R,3S,4S)-1,4-Dihydroxy-3-phosphonomethyl-cyclohe...)
Show SMILES O[C@H]1CC[C@@](O)(C[C@@H]1CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C8H15O7P/c9-6-1-2-8(12,7(10)11)3-5(6)4-16(13,14)15/h5-6,9,12H,1-4H2,(H,10,11)(H2,13,14,15)/t5-,6+,8-/m1/s1
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220n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory constant against 3-dehydroquinate synthase


J Med Chem 24: 496-9 (1981)

More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50028881
PNG
((1R,3S,4S)-1,4-Dihydroxy-3-phosphonomethyl-cyclohe...)
Show SMILES O[C@H]1CC[C@@](O)(C[C@@H]1CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C8H15O7P/c9-6-1-2-8(12,7(10)11)3-5(6)4-16(13,14)15/h5-6,9,12H,1-4H2,(H,10,11)(H2,13,14,15)/t5-,6+,8-/m1/s1
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220n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Association rate constant of the compound was determined against 3-dehydroquinate synthase


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50100860
PNG
(3,4-Dihydroxy-5-phosphonomethyl-benzoic acid | CHE...)
Show SMILES OC(=O)c1cc(O)c(O)c(CP(O)(O)=O)c1
Show InChI InChI=1S/C8H9O7P/c9-6-2-4(8(11)12)1-5(7(6)10)3-16(13,14)15/h1-2,9-10H,3H2,(H,11,12)(H2,13,14,15)
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350n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Inhibition constant for binding to Zn2+ form of 3-dehydroquinate synthase (DHQ) purified from E. coli


Bioorg Med Chem Lett 11: 1493-6 (2001)

More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50028883
PNG
((1S,3S,5R)-1,3-Dihydroxy-5-phosphonomethyl-cyclohe...)
Show SMILES O[C@H]1C[C@@H](CP(O)(O)=O)C[C@](O)(C1)C(O)=O
Show InChI InChI=1S/C8H15O7P/c9-6-1-5(4-16(13,14)15)2-8(12,3-6)7(10)11/h5-6,9,12H,1-4H2,(H,10,11)(H2,13,14,15)/t5-,6+,8+/m1/s1
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540n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Association rate constant of the compound was determined against 3-dehydroquinate synthase


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50100862
PNG
(3,4-Dihydroxy-5-(2-phosphono-ethyl)-benzoic acid |...)
Show SMILES OC(=O)c1cc(O)c(O)c(CCP(O)(O)=O)c1
Show InChI InChI=1S/C9H11O7P/c10-7-4-6(9(12)13)3-5(8(7)11)1-2-17(14,15)16/h3-4,10-11H,1-2H2,(H,12,13)(H2,14,15,16)
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1.70E+3n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Inhibition constant for binding to Zn2+ form of 3-dehydroquinate synthase (DHQ) purified from E. coli


Bioorg Med Chem Lett 11: 1493-6 (2001)

More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50100862
PNG
(3,4-Dihydroxy-5-(2-phosphono-ethyl)-benzoic acid |...)
Show SMILES OC(=O)c1cc(O)c(O)c(CCP(O)(O)=O)c1
Show InChI InChI=1S/C9H11O7P/c10-7-4-6(9(12)13)3-5(8(7)11)1-2-17(14,15)16/h3-4,10-11H,1-2H2,(H,12,13)(H2,14,15,16)
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5.00E+3n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Inhibition constant for binding to Co2+ form of 3-dehydroquinate synthase (DHQ) purified from E. coli


Bioorg Med Chem Lett 11: 1493-6 (2001)

More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50100860
PNG
(3,4-Dihydroxy-5-phosphonomethyl-benzoic acid | CHE...)
Show SMILES OC(=O)c1cc(O)c(O)c(CP(O)(O)=O)c1
Show InChI InChI=1S/C8H9O7P/c9-6-2-4(8(11)12)1-5(7(6)10)3-16(13,14)15/h1-2,9-10H,3H2,(H,11,12)(H2,13,14,15)
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2.10E+4n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Inhibition constant for binding to Co2+ form of 3-dehydroquinate synthase (DHQ) purified from E. coli


Bioorg Med Chem Lett 11: 1493-6 (2001)

More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM93205
PNG
(4,5-dihydroxy-6-(phosphonatomethyl)oxane-2-carboxy...)
Show SMILES OC1CC(OC(CP([O-])([O-])=O)C1O)C([O-])=O
Show InChI InChI=1S/C7H13O8P/c8-3-1-4(7(10)11)15-5(6(3)9)2-16(12,13)14/h3-6,8-9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3
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3.50E+4n/an/an/an/an/an/an/an/a



Harvard University



Assay Description
Enzyme inhibition using dehydroquinate synthase.


Biochemistry 28: 7572-82 (1989)

More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50100861
PNG
(3,4-Dihydroxybenzoate, VIII | 3,4-dihydroxybenzoic...)
Show SMILES OC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
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4.40E+4n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Inhibition constant for binding to Co2+ form of 3-dehydroquinate synthase (DHQ) purified from E. coli


Bioorg Med Chem Lett 11: 1493-6 (2001)

More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50100861
PNG
(3,4-Dihydroxybenzoate, VIII | 3,4-dihydroxybenzoic...)
Show SMILES OC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
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6.50E+4n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Inhibition constant for binding to Zn2+ form of 3-dehydroquinate synthase (DHQ) purified from E. coli


Bioorg Med Chem Lett 11: 1493-6 (2001)

More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50100859
PNG
(CHEMBL440285 | [2-(2,3-Dihydroxy-phenyl)-ethyl]-ph...)
Show SMILES Oc1cccc(CCP(O)(O)=O)c1O
Show InChI InChI=1S/C8H11O5P/c9-7-3-1-2-6(8(7)10)4-5-14(11,12)13/h1-3,9-10H,4-5H2,(H2,11,12,13)
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9.00E+4n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Inhibition constant for binding to Zn2+ form of 3-dehydroquinate synthase (DHQ) purified from E. coli


Bioorg Med Chem Lett 11: 1493-6 (2001)

More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50100859
PNG
(CHEMBL440285 | [2-(2,3-Dihydroxy-phenyl)-ethyl]-ph...)
Show SMILES Oc1cccc(CCP(O)(O)=O)c1O
Show InChI InChI=1S/C8H11O5P/c9-7-3-1-2-6(8(7)10)4-5-14(11,12)13/h1-3,9-10H,4-5H2,(H2,11,12,13)
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2.00E+5n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Inhibition constant for binding to Co2+ form of 3-dehydroquinate synthase (DHQ) purified from E. coli


Bioorg Med Chem Lett 11: 1493-6 (2001)

More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM26188
PNG
(1,2-Dihydroxybenzene, XI | 1,2-dihydroxybenzene | ...)
Show SMILES Oc1ccccc1O
Show InChI InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
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6.30E+5n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Inhibition constant for binding to Zn2+ form of 3-dehydroquinate synthase (DHQ) purified from E. coli


Bioorg Med Chem Lett 11: 1493-6 (2001)

More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM26188
PNG
(1,2-Dihydroxybenzene, XI | 1,2-dihydroxybenzene | ...)
Show SMILES Oc1ccccc1O
Show InChI InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
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8.80E+5n/an/an/an/an/an/an/an/a



Michigan State University

Curated by ChEMBL


Assay Description
Inhibition constant for binding to Co2+ form of 3-dehydroquinate synthase (DHQ) purified from E. coli


Bioorg Med Chem Lett 11: 1493-6 (2001)

More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50280172
PNG
(1,3,4-Trihydroxy-5-phosphonomethyl-cyclohexanecarb...)
Show SMILES OC1CC(O)(CC(CP(O)(O)=O)C1O)C(O)=O
Show InChI InChI=1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)
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n/an/an/an/an/a 0.000750 1.40E+5n/an/a



TBA

Curated by ChEMBL


Assay Description
Association rate constant of the compound was determined against 3-dehydroquinate synthase


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50028881
PNG
((1R,3S,4S)-1,4-Dihydroxy-3-phosphonomethyl-cyclohe...)
Show SMILES O[C@H]1CC[C@@](O)(C[C@@H]1CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C8H15O7P/c9-6-1-2-8(12,7(10)11)3-5(6)4-16(13,14)15/h5-6,9,12H,1-4H2,(H,10,11)(H2,13,14,15)/t5-,6+,8-/m1/s1
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n/an/an/an/an/a 0.000320 1.50E+3n/an/a



TBA

Curated by ChEMBL


Assay Description
Association rate constant of the compound was determined against 3-dehydroquinate synthase


Citation and Details
More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM50028883
PNG
((1S,3S,5R)-1,3-Dihydroxy-5-phosphonomethyl-cyclohe...)
Show SMILES O[C@H]1C[C@@H](CP(O)(O)=O)C[C@](O)(C1)C(O)=O
Show InChI InChI=1S/C8H15O7P/c9-6-1-5(4-16(13,14)15)2-8(12,3-6)7(10)11/h5-6,9,12H,1-4H2,(H,10,11)(H2,13,14,15)/t5-,6+,8+/m1/s1
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n/an/an/an/an/a 0.000540 1.00E+3n/an/a



TBA

Curated by ChEMBL


Assay Description
Association rate constant of the compound was determined against 3-dehydroquinate synthase


Citation and Details
More data for this
Ligand-Target Pair