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Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'parker' and Initial = 'ej'   
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
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)
BDBM93073
PNG
(ACS No 172)
Show SMILES [O-]C(=O)c1ccccc1Nc1ccccc1C([O-])=O
Show InChI InChI=1S/C14H11NO4/c16-13(17)9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)/p-2
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1.50E+3n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...


Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive


(Escherichia coli (strain K12))
BDBM50350727
PNG
(CHEMBL1818159)
Show SMILES OC(=O)C(CCCCCBr)=CP(O)(O)=O |w:10.10|
Show InChI InChI=1S/C8H14BrO5P/c9-5-3-1-2-4-7(8(10)11)6-15(12,13)14/h6H,1-5H2,(H,10,11)(H2,12,13,14)
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3.60E+3n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Escherichia coli DAH7P synthase using PEP as substrate by Michaelis-Menten equation analysis using UV-visible s...


Bioorg Med Chem Lett 21: 5092-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.071
BindingDB Entry DOI: 10.7270/Q2KW5GDX
More data for this
Ligand-Target Pair
Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive


(Escherichia coli (strain K12))
BDBM50350723
PNG
(CHEMBL1255768 | CHEMBL1818156)
Show SMILES CC(=CP(O)(O)=O)C(O)=O |w:2.2|
Show InChI InChI=1S/C4H7O5P/c1-3(4(5)6)2-10(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)
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4.70E+3n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DAH7P synthase


Bioorg Med Chem Lett 21: 5092-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.071
BindingDB Entry DOI: 10.7270/Q2KW5GDX
More data for this
Ligand-Target Pair
Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive


(Escherichia coli (strain K12))
BDBM50350725
PNG
(CHEMBL1818157 | CHEMBL1818158)
Show SMILES OC(=O)C(CP(O)(O)=O)=CCCCCOP(O)(O)=O |w:9.9|
Show InChI InChI=1S/C8H16O9P2/c9-8(10)7(6-18(11,12)13)4-2-1-3-5-17-19(14,15)16/h4H,1-3,5-6H2,(H,9,10)(H2,11,12,13)(H2,14,15,16)
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5.30E+3n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Escherichia coli DAH7P synthase using PEP as substrate by Michaelis-Menten equation analysis using UV-visible s...


Bioorg Med Chem Lett 21: 5092-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.071
BindingDB Entry DOI: 10.7270/Q2KW5GDX
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)
BDBM93074
PNG
(ACS No 142)
Show SMILES Cc1cc(C)c(N)c(c1)C([O-])=O
Show InChI InChI=1S/C9H11NO2/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)/p-1
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6.30E+3n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...


Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
2-dehydro-3-deoxyphosphooctonate aldolase


(Neisseria meningitidis serogroup B (strain MC58))
BDBM50362546
PNG
(CHEMBL1938424)
Show SMILES OC(=O)C(CCCCCCOP(O)(O)=O)OP(O)(O)=O
Show InChI InChI=1S/C8H18O10P2/c9-8(10)7(18-20(14,15)16)5-3-1-2-4-6-17-19(11,12)13/h7H,1-6H2,(H,9,10)(H2,11,12,13)(H2,14,15,16)
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7.90E+3n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of Neisseria meningitidis serotype B strain MC58 ATCC BAA355 KDO8P synthase expressed in Escherichia coli BL21 (DE3) cells usi...


Bioorg Med Chem Lett 22: 907-11 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.025
BindingDB Entry DOI: 10.7270/Q2N87B76
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)
BDBM93075
PNG
(ACS No 145)
Show SMILES COc1cc(N)c(cc1OC)C([O-])=O
Show InChI InChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)/p-1
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1.50E+4n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...


Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)
BDBM93076
PNG
(ACS No 174)
Show SMILES [O-]C(=O)c1ccccc1Cc1ccccc1
Show InChI InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)/p-1
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1.80E+4n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...


Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)
BDBM93077
PNG
(ACS No 179)
Show SMILES COc1cccc2c1cc([N+]([O-])=O)c1c(cc3OCOc3c21)C([O-])=O
Show InChI InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)/p-1
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1.90E+4n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...


Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)
BDBM93078
PNG
(ACS No 126)
Show SMILES COc1ccc(cc1N)C([O-])=O
Show InChI InChI=1S/C8H9NO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H,10,11)/p-1
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6.00E+4n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...


Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)
BDBM93079
PNG
(ACS No 165)
Show SMILES NC(CCCNc1ccc(cc1N(=O)=O)[N+]([O-])=O)CC([O-])=O
Show InChI InChI=1S/C12H16N4O6/c13-8(6-12(17)18)2-1-5-14-10-4-3-9(15(19)20)7-11(10)16(21)22/h3-4,7-8,14H,1-2,5-6,13H2,(H,17,18)/p-1
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7.90E+4n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...


Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
Anthranilate phosphoribosyltransferase


(Mycobacterium tuberculosis)
BDBM85513
PNG
(ACS No 10 | CAS_54-21-7 | NSC_5900 | Sodium salicy...)
Show SMILES Oc1ccccc1C([O-])=O
Show InChI InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1
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1.19E+5n/an/an/an/an/an/an/an/a



University of Auckland



Assay Description
The initial screen was performed in a 96-well plate using the fluoresence-based assay previously described. An enzyme-coupled absorbance-based assay...


Biochemistry 52: 1776-1787 (2013)


Article DOI: 10.1021/bi301387m
BindingDB Entry DOI: 10.7270/Q2B56HBD
More data for this
Ligand-Target Pair
Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive


(Escherichia coli (strain K12))
BDBM50350725
PNG
(CHEMBL1818157 | CHEMBL1818158)
Show SMILES OC(=O)C(CP(O)(O)=O)=CCCCCOP(O)(O)=O |w:9.9|
Show InChI InChI=1S/C8H16O9P2/c9-8(10)7(6-18(11,12)13)4-2-1-3-5-17-19(14,15)16/h4H,1-3,5-6H2,(H,9,10)(H2,11,12,13)(H2,14,15,16)
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1.54E+5n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Escherichia coli DAH7P synthase using PEP as substrate by Michaelis-Menten equation analysis using UV-visible s...


Bioorg Med Chem Lett 21: 5092-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.071
BindingDB Entry DOI: 10.7270/Q2KW5GDX
More data for this
Ligand-Target Pair
2-dehydro-3-deoxyphosphooctonate aldolase


(Neisseria meningitidis serogroup B (strain MC58))
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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2.60E+5n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of Neisseria meningitidis serotype B strain MC58 ATCC BAA355 KDO8P synthase expressed in Escherichia coli BL21 (DE3) cells usi...


Bioorg Med Chem Lett 22: 907-11 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.025
BindingDB Entry DOI: 10.7270/Q2N87B76
More data for this
Ligand-Target Pair
Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive


(Escherichia coli (strain K12))
BDBM50350723
PNG
(CHEMBL1255768 | CHEMBL1818156)
Show SMILES CC(=CP(O)(O)=O)C(O)=O |w:2.2|
Show InChI InChI=1S/C4H7O5P/c1-3(4(5)6)2-10(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)
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2.70E+5n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DAH7P synthase


Bioorg Med Chem Lett 21: 5092-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.071
BindingDB Entry DOI: 10.7270/Q2KW5GDX
More data for this
Ligand-Target Pair
2-dehydro-3-deoxyphosphooctonate aldolase


(Neisseria meningitidis serogroup B (strain MC58))
BDBM50362548
PNG
(CHEMBL1941140)
Show SMILES OC(CCCCCCOP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C8H17O7P/c9-7(8(10)11)5-3-1-2-4-6-15-16(12,13)14/h7,9H,1-6H2,(H,10,11)(H2,12,13,14)
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2.70E+5n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of Neisseria meningitidis serotype B strain MC58 ATCC BAA355 KDO8P synthase expressed in Escherichia coli BL21 (DE3) cells usi...


Bioorg Med Chem Lett 22: 907-11 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.025
BindingDB Entry DOI: 10.7270/Q2N87B76
More data for this
Ligand-Target Pair
2-dehydro-3-deoxyphosphooctonate aldolase


(Neisseria meningitidis serogroup B (strain MC58))
BDBM50362544
PNG
(CHEMBL1941138)
Show SMILES C[C@@H](OP(O)(O)=O)C(O)=O |r|
Show InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1
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8.70E+5n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of Neisseria meningitidis serotype B strain MC58 ATCC BAA355 KDO8P synthase expressed in Escherichia coli BL21 (DE3) cells usi...


Bioorg Med Chem Lett 22: 907-11 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.025
BindingDB Entry DOI: 10.7270/Q2N87B76
More data for this
Ligand-Target Pair
2-dehydro-3-deoxyphosphooctonate aldolase


(Neisseria meningitidis serogroup B (strain MC58))
BDBM50362547
PNG
(CHEMBL1941139)
Show SMILES OCCCCCCC(OP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C8H17O7P/c9-6-4-2-1-3-5-7(8(10)11)15-16(12,13)14/h7,9H,1-6H2,(H,10,11)(H2,12,13,14)
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1.00E+6n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of Neisseria meningitidis serotype B strain MC58 ATCC BAA355 KDO8P synthase expressed in Escherichia coli BL21 (DE3) cells usi...


Bioorg Med Chem Lett 22: 907-11 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.025
BindingDB Entry DOI: 10.7270/Q2N87B76
More data for this
Ligand-Target Pair
2-dehydro-3-deoxyphosphooctonate aldolase


(Neisseria meningitidis serogroup B (strain MC58))
BDBM50362545
PNG
(CHEMBL1235229)
Show SMILES C[C@H](OP(O)(O)=O)C(O)=O |r|
Show InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m0/s1
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1.20E+6n/an/an/an/an/an/an/an/a



University of Canterbury

Curated by ChEMBL


Assay Description
Competitive inhibition of Neisseria meningitidis serotype B strain MC58 ATCC BAA355 KDO8P synthase expressed in Escherichia coli BL21 (DE3) cells usi...


Bioorg Med Chem Lett 22: 907-11 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.025
BindingDB Entry DOI: 10.7270/Q2N87B76
More data for this
Ligand-Target Pair