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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50010971   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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)


Article DOI: 10.1016/s0960-894x(01)00065-8
BindingDB Entry DOI: 10.7270/Q2S75FMH
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)


Article DOI: 10.1016/s0960-894x(01)00065-8
BindingDB Entry DOI: 10.7270/Q2S75FMH
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)


Article DOI: 10.1016/s0960-894x(01)00065-8
BindingDB Entry DOI: 10.7270/Q2S75FMH
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)


Article DOI: 10.1016/s0960-894x(01)00065-8
BindingDB Entry DOI: 10.7270/Q2S75FMH
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)


Article DOI: 10.1016/s0960-894x(01)00065-8
BindingDB Entry DOI: 10.7270/Q2S75FMH
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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Article
PubMed
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)


Article DOI: 10.1016/s0960-894x(01)00065-8
BindingDB Entry DOI: 10.7270/Q2S75FMH
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)


Article DOI: 10.1016/s0960-894x(01)00065-8
BindingDB Entry DOI: 10.7270/Q2S75FMH
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)


Article DOI: 10.1016/s0960-894x(01)00065-8
BindingDB Entry DOI: 10.7270/Q2S75FMH
More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM26188
PNG
(α-CA inhibitor, 12 | 1,2-Dihydroxybenzene, XI...)
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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PubMed
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)


Article DOI: 10.1016/s0960-894x(01)00065-8
BindingDB Entry DOI: 10.7270/Q2S75FMH
More data for this
Ligand-Target Pair
3-dehydroquinate synthase


(Escherichia coli (strain K12))
BDBM26188
PNG
(α-CA inhibitor, 12 | 1,2-Dihydroxybenzene, XI...)
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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Article
PubMed
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)


Article DOI: 10.1016/s0960-894x(01)00065-8
BindingDB Entry DOI: 10.7270/Q2S75FMH
More data for this
Ligand-Target Pair