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Compile Data Set for Download or QSAR

Found 23 hits with Last Name = 'gonzález-bello' and Initial = 'c'   
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
Beta-lactamase


(Bacillus cereus)
BDBM50450973
PNG
(CHEMBL4209255)
Show SMILES OB(O)CNC(=O)S(=O)(=O)c1cc(cc(c1)C(F)(F)F)-c1nnn[nH]1
Show InChI InChI=1S/C10H9BF3N5O5S/c12-10(13,14)6-1-5(8-16-18-19-17-8)2-7(3-6)25(23,24)9(20)15-4-11(21)22/h1-3,21-22H,4H2,(H,15,20)(H,16,17,18,19)
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PubMed
0.0500n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Bacillus cereus beta-lactamase AmpC using CENTA as substrate up to 30 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 4221-4228 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase


(Bacillus cereus)
BDBM50450974
PNG
(CHEMBL4206040)
Show SMILES OB(O)CNC(=O)S(=O)(=O)c1cc(Cl)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C9H9BClN5O5S/c11-6-1-5(8-13-15-16-14-8)2-7(3-6)22(20,21)9(17)12-4-10(18)19/h1-3,18-19H,4H2,(H,12,17)(H,13,14,15,16)
UniProtKB/TrEMBL

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0.200n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Bacillus cereus beta-lactamase AmpC using CENTA as substrate up to 30 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 4221-4228 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase


(Bacillus cereus)
BDBM50450969
PNG
(CHEMBL4217629)
Show SMILES OB(O)CNC(=O)S(=O)(=O)c1ccnc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C8H9BN6O5S/c16-8(11-4-9(17)18)21(19,20)5-1-2-10-6(3-5)7-12-14-15-13-7/h1-3,17-18H,4H2,(H,11,16)(H,12,13,14,15)
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0.800n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Bacillus cereus beta-lactamase AmpC using CENTA as substrate up to 30 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 4221-4228 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase


(Bacillus cereus)
BDBM50450975
PNG
(CHEMBL4204887)
Show SMILES OB(O)CNC(=O)S(=O)(=O)Cc1cccc(c1)C(O)=O
Show InChI InChI=1S/C10H12BNO7S/c13-9(14)8-3-1-2-7(4-8)5-20(18,19)10(15)12-6-11(16)17/h1-4,16-17H,5-6H2,(H,12,15)(H,13,14)
UniProtKB/TrEMBL

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1.30n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Bacillus cereus beta-lactamase AmpC using CENTA as substrate up to 30 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 4221-4228 (2017)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182452
PNG
(CHEMBL3818567)
Show SMILES [Na+].O[C@@H]1C=C(C[C@@H](OCc2cccc(c2)[N+]([O-])=O)[C@@H]1O)C([O-])=O
Show InChI InChI=1S/C14H15NO7.Na/c16-11-5-9(14(18)19)6-12(13(11)17)22-7-8-2-1-3-10(4-8)15(20)21;/h1-5,11-13,16-17H,6-7H2,(H,18,19);/q;+1/p-1/t11-,12-,13-;/m1./s1
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460n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00483
BindingDB Entry DOI: 10.7270/Q2JW8GT4
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182448
PNG
(CHEMBL3818824)
Show SMILES O[C@@H]1C=C(C[C@@H](OCc2ccc3sccc3c2)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C16H16O5S/c17-12-6-11(16(19)20)7-13(15(12)18)21-8-9-1-2-14-10(5-9)3-4-22-14/h1-6,12-13,15,17-18H,7-8H2,(H,19,20)/t12-,13-,15-/m1/s1
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560n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00483
BindingDB Entry DOI: 10.7270/Q2JW8GT4
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182479
PNG
(CHEMBL3818668)
Show SMILES COc1cccc(CO[C@@H]2CC(=C[C@@H](O)[C@H]2O)C(O)=O)c1
Show InChI InChI=1S/C15H18O6/c1-20-11-4-2-3-9(5-11)8-21-13-7-10(15(18)19)6-12(16)14(13)17/h2-6,12-14,16-17H,7-8H2,1H3,(H,18,19)/t12-,13-,14-/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00483
BindingDB Entry DOI: 10.7270/Q2JW8GT4
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182478
PNG
(CHEMBL3819175)
Show SMILES O[C@@H]1C=C(C[C@@H](OCc2cccc(F)c2)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C14H15FO5/c15-10-3-1-2-8(4-10)7-20-12-6-9(14(18)19)5-11(16)13(12)17/h1-5,11-13,16-17H,6-7H2,(H,18,19)/t11-,12-,13-/m1/s1
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1.28E+3n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00483
BindingDB Entry DOI: 10.7270/Q2JW8GT4
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182449
PNG
(CHEMBL3819573)
Show SMILES O[C@@H]1C=C(C[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C18H18O5/c19-15-8-14(18(21)22)9-16(17(15)20)23-10-11-5-6-12-3-1-2-4-13(12)7-11/h1-8,15-17,19-20H,9-10H2,(H,21,22)/t15-,16-,17-/m1/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00483
BindingDB Entry DOI: 10.7270/Q2JW8GT4
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182476
PNG
(CHEMBL3818740)
Show SMILES Cc1cccc(CO[C@@H]2CC(=C[C@@H](O)[C@H]2O)C(O)=O)c1
Show InChI InChI=1S/C15H18O5/c1-9-3-2-4-10(5-9)8-20-13-7-11(15(18)19)6-12(16)14(13)17/h2-6,12-14,16-17H,7-8H2,1H3,(H,18,19)/t12-,13-,14-/m1/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00483
BindingDB Entry DOI: 10.7270/Q2JW8GT4
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182480
PNG
(CHEMBL3818794)
Show SMILES O[C@@H]1C=C(C[C@@H](OCc2ccccc2)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C14H16O5/c15-11-6-10(14(17)18)7-12(13(11)16)19-8-9-4-2-1-3-5-9/h1-6,11-13,15-16H,7-8H2,(H,17,18)/t11-,12-,13-/m1/s1
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3.00E+3n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00483
BindingDB Entry DOI: 10.7270/Q2JW8GT4
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50496975
PNG
(CHEMBL3233400)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@H](Cl)Cc2ccccc2)[C@H]1O)C(O)=O
Show InChI InChI=1S/C15H17ClO5/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,17-18,21H,6,8H2,(H,19,20)/t11-,12-,13-,15+/m1/s1
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1.05E+4n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot ...


J Med Chem 57: 3494-510 (2014)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182451
PNG
(CHEMBL3818120)
Show SMILES Cc1ccc(CO[C@@H]2CC(=C[C@@H](O)[C@H]2O)C(O)=O)cc1
Show InChI InChI=1S/C15H18O5/c1-9-2-4-10(5-3-9)8-20-13-7-11(15(18)19)6-12(16)14(13)17/h2-6,12-14,16-17H,7-8H2,1H3,(H,18,19)/t12-,13-,14-/m1/s1
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1.09E+4n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00483
BindingDB Entry DOI: 10.7270/Q2JW8GT4
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50496972
PNG
(CHEMBL3233398)
Show SMILES O[C@H](Cc1ccccc1)C1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12-,13-,15+/m1/s1
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3.30E+4n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot ...


J Med Chem 57: 3494-510 (2014)

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


(Helicobacter pylori)
BDBM50496970
PNG
(CHEMBL3233016)
Show SMILES O[C@@H](Cc1ccccc1)C1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12+,13+,15-/m0/s1
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3.70E+4n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot ...


J Med Chem 57: 3494-510 (2014)

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


(Helicobacter pylori)
BDBM50496973
PNG
(CHEMBL3233399)
Show SMILES O[C@@H]1C[C@@](O)(C=C([C@@H](Cl)Cc2ccccc2)[C@H]1O)C(O)=O
Show InChI InChI=1S/C15H17ClO5/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,17-18,21H,6,8H2,(H,19,20)/t11-,12+,13+,15-/m0/s1
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4.05E+4n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot ...


J Med Chem 57: 3494-510 (2014)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182450
PNG
(CHEMBL3818962)
Show SMILES [Na+].O[C@@H]1C=C(C[C@@H](OCc2c(F)c(F)c(F)c(F)c2F)[C@@H]1O)C([O-])=O
Show InChI InChI=1S/C14H11F5O5.Na/c15-8-5(9(16)11(18)12(19)10(8)17)3-24-7-2-4(14(22)23)1-6(20)13(7)21;/h1,6-7,13,20-21H,2-3H2,(H,22,23);/q;+1/p-1/t6-,7-,13-;/m1./s1
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4.10E+4n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00483
BindingDB Entry DOI: 10.7270/Q2JW8GT4
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182481
PNG
(CHEMBL3818698)
Show SMILES O[C@@H]1C=C(C[C@H]([C@@H]1O)n1cc(COc2ccccc2)nn1)C(O)=O
Show InChI InChI=1S/C16H17N3O5/c20-14-7-10(16(22)23)6-13(15(14)21)19-8-11(17-18-19)9-24-12-4-2-1-3-5-12/h1-5,7-8,13-15,20-21H,6,9H2,(H,22,23)/t13-,14-,15+/m1/s1
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6.70E+4n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00483
BindingDB Entry DOI: 10.7270/Q2JW8GT4
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182447
PNG
(CHEMBL3819604)
Show SMILES O[C@@H]1C=C(C[C@H]([C@@H]1O)n1cc(Cc2ccccc2)nn1)C(O)=O
Show InChI InChI=1S/C16H17N3O4/c20-14-8-11(16(22)23)7-13(15(14)21)19-9-12(17-18-19)6-10-4-2-1-3-5-10/h1-5,8-9,13-15,20-21H,6-7H2,(H,22,23)/t13-,14-,15+/m1/s1
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9.50E+4n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00483
BindingDB Entry DOI: 10.7270/Q2JW8GT4
More data for this
Ligand-Target Pair
3-dehydroquinate dehydratase


(Helicobacter pylori)
BDBM50496974
PNG
(CHEMBL3233397)
Show SMILES OCCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C9H14O6/c10-2-1-5-3-9(15,8(13)14)4-6(11)7(5)12/h3,6-7,10-12,15H,1-2,4H2,(H,13,14)/t6-,7-,9+/m1/s1
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1.88E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot ...


J Med Chem 57: 3494-510 (2014)

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


(Helicobacter pylori)
BDBM50496971
PNG
(CHEMBL3233396)
Show SMILES OCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C8H12O6/c9-3-4-1-8(14,7(12)13)2-5(10)6(4)11/h1,5-6,9-11,14H,2-3H2,(H,12,13)/t5-,6-,8+/m1/s1
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UniChem
PubMed
2.82E+5n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of Helicobacter pylori DHQ2 assessed as conversion of 3-dehydroquinic acid to 3-dehydroshikimic acid by Dixon plot ...


J Med Chem 57: 3494-510 (2014)

More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182483
PNG
(CHEMBL3819040)
Show SMILES [Na+].N[C@H]1C=C(C[C@@H](OCc2ccc3sccc3c2)[C@@H]1O)C([O-])=O
Show InChI InChI=1S/C16H17NO4S.Na/c17-12-6-11(16(19)20)7-13(15(12)18)21-8-9-1-2-14-10(5-9)3-4-22-14;/h1-6,12-13,15,18H,7-8,17H2,(H,19,20);/q;+1/p-1/t12-,13+,15+;/m0./s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.35E+5n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00483
BindingDB Entry DOI: 10.7270/Q2JW8GT4
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50182482
PNG
(CHEMBL3817864)
Show SMILES [Na+].N[C@H]1C=C(C[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O)C([O-])=O
Show InChI InChI=1S/C18H19NO4.Na/c19-15-8-14(18(21)22)9-16(17(15)20)23-10-11-5-6-12-3-1-2-4-13(12)7-11;/h1-8,15-17,20H,9-10,19H2,(H,21,22);/q;+1/p-1/t15-,16+,17+;/m0./s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
>8.00E+5n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori shikimate kinase using shikimic acid substrate by measuring oxidation of NADH to NAD by pyruvate kinase and lactate...


J Med Chem 59: 5471-87 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00483
BindingDB Entry DOI: 10.7270/Q2JW8GT4
More data for this
Ligand-Target Pair