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PubMed code 26394156

Compile data set for download or QSAR
Found 11 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
o-succinylbenzoate synthase


(Escherichia coli K-12 (Enterobacteria))		BDBM181038
PNG
(OSB-AMS (1))
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2C(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C21H22N6O10S/c22-18-15-19(24-8-23-18)27(9-25-15)20-17(31)16(30)13(37-20)7-36-38(34,35)26-14(29)6-5-12(28)10-3-1-2-4-11(10)21(32)33/h1-4,8-9,13,16-17,20,30-31H,5-7H2,(H,26,29)(H,32,33)(H2,22,23,24)/t13-,16-,17-,20-/m1/s1
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n/an/a 25n/an/an/an/a7.4n/a



Argonne National Laboratory



Assay Description
Enzyme inhibition studies were performed in 20 mM NaHPO4 buffer (pH 7.4) containing 150 mM NaCl and 1 mM MgCl2 using a MenE-MenB coupled assay in whi...

Biochemistry 54: 6514-24 (2015)


Article DOI: 10.1021/acs.biochem.5b00966
BindingDB Entry DOI: 10.7270/Q2RX99WJ
More data for this
Ligand-Target Pair
o-succinylbenzoate synthase


(Escherichia coli K-12 (Enterobacteria))		BDBM181041
PNG
(5'-O-(N-[4-(2-(2-Methoxy-3,4-dioxocyclobut-1-e...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2-c2c(O)c(=O)c2=O)[C@@H](O)[C@H]1O |r,wU:12.14,10.11,wD:38.42,40.45,(5.42,6.41,;5.5,4.87,;6.88,4.17,;6.96,2.64,;5.66,1.8,;4.29,2.5,;2.85,1.94,;1.89,3.14,;2.72,4.43,;4.21,4.03,;1.52,1.17,;.27,2.08,;-.97,1.17,;-2.3,1.94,;-3.64,1.17,;-4.97,1.94,;-4.2,3.28,;-5.74,3.28,;-6.31,1.17,;-7.64,1.94,;-7.64,3.48,;-8.97,1.17,;-10.31,1.94,;-11.64,1.17,;-11.64,-.37,;-12.97,1.94,;-14.31,1.17,;-15.64,1.94,;-15.64,3.48,;-14.31,4.25,;-12.97,3.48,;-11.64,4.25,;-11.64,5.79,;-12.73,6.88,;-10.1,5.79,;-9.01,6.88,;-10.1,4.25,;-9.01,3.17,;-.5,-.29,;-1.4,-1.54,;1.04,-.29,;1.95,-1.54,)|
Show InChI InChI=1S/C24H22N6O11S/c25-22-16-23(27-8-26-22)30(9-28-16)24-21(37)17(33)13(41-24)7-40-42(38,39)29-14(32)6-5-12(31)10-3-1-2-4-11(10)15-18(34)20(36)19(15)35/h1-4,8-9,13,17,21,24,33-34,37H,5-7H2,(H,29,32)(H2,25,26,27)/t13-,17-,21-,24-/m1/s1
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n/an/a 170n/an/an/an/a7.4n/a



Argonne National Laboratory



Assay Description
Enzyme inhibition studies were performed in 20 mM NaHPO4 buffer (pH 7.4) containing 150 mM NaCl and 1 mM MgCl2 using a MenE-MenB coupled assay in whi...

Biochemistry 54: 6514-24 (2015)


Article DOI: 10.1021/acs.biochem.5b00966
BindingDB Entry DOI: 10.7270/Q2RX99WJ
More data for this
Ligand-Target Pair
o-succinylbenzoate synthase


(Escherichia coli K-12 (Enterobacteria))		BDBM181048
PNG
(5'-O-(N-[3-(2,2-Difluoro-1-hydroxy-3-oxo-2,3-d...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC2(O)c3ccccc3C(O)C2(F)F)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C22H24F2N6O9S/c23-22(24)17(34)10-3-1-2-4-11(10)21(22,35)6-5-13(31)29-40(36,37)38-7-12-15(32)16(33)20(39-12)30-9-28-14-18(25)26-8-27-19(14)30/h1-4,8-9,12,15-17,20,32-35H,5-7H2,(H,29,31)(H2,25,26,27)/t12-,15-,16-,17?,20-,21?/m1/s1
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n/an/a 1.50E+3n/an/an/an/a7.4n/a



Argonne National Laboratory



Assay Description
Enzyme inhibition studies were performed in 20 mM NaHPO4 buffer (pH 7.4) containing 150 mM NaCl and 1 mM MgCl2 using a MenE-MenB coupled assay in whi...

Biochemistry 54: 6514-24 (2015)


Article DOI: 10.1021/acs.biochem.5b00966
BindingDB Entry DOI: 10.7270/Q2RX99WJ
More data for this
Ligand-Target Pair
o-succinylbenzoate synthase


(Escherichia coli K-12 (Enterobacteria))		BDBM181040
PNG
(5'-O-(N-[4-(2-(2H-Tetrazol-5-yl)phenyl)-4-oxob...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2-c2nn[nH]n2)[C@@H](O)[C@H]1O |r|
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n/an/a 2.20E+3n/an/an/an/a7.4n/a



Argonne National Laboratory



Assay Description
Enzyme inhibition studies were performed in 20 mM NaHPO4 buffer (pH 7.4) containing 150 mM NaCl and 1 mM MgCl2 using a MenE-MenB coupled assay in whi...

Biochemistry 54: 6514-24 (2015)


Article DOI: 10.1021/acs.biochem.5b00966
BindingDB Entry DOI: 10.7270/Q2RX99WJ
More data for this
Ligand-Target Pair
o-succinylbenzoate synthase


(Escherichia coli K-12 (Enterobacteria))		BDBM181044
PNG
(5'-O-(N-[4-(2-Boronophenyl)-4-oxobutanoyl]sulf...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2B(O)O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H23BN6O10S/c22-18-15-19(24-8-23-18)27(9-25-15)20-17(31)16(30)13(37-20)7-36-38(34,35)26-14(29)6-5-12(28)10-3-1-2-4-11(10)21(32)33/h1-4,8-9,13,16-17,20,30-33H,5-7H2,(H,26,29)(H2,22,23,24)/t13-,16-,17-,20-/m1/s1
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n/an/a>1.00E+5n/an/an/an/a7.4n/a



Argonne National Laboratory



Assay Description
Enzyme inhibition studies were performed in 20 mM NaHPO4 buffer (pH 7.4) containing 150 mM NaCl and 1 mM MgCl2 using a MenE-MenB coupled assay in whi...

Biochemistry 54: 6514-24 (2015)


Article DOI: 10.1021/acs.biochem.5b00966
BindingDB Entry DOI: 10.7270/Q2RX99WJ
More data for this
Ligand-Target Pair
o-succinylbenzoate synthase


(Escherichia coli K-12 (Enterobacteria))		BDBM181045
PNG
(5'-O-(N-[4-Hydroxy-4-(2-(2,2,2-trifluoro-1-hyd...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2C(O)C(F)(F)F)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C22H23F3N6O9S/c23-22(24,25)18(36)11-4-2-1-3-10(11)12(32)5-6-14(33)30-41(37,38)39-7-13-16(34)17(35)21(40-13)31-9-29-15-19(26)27-8-28-20(15)31/h1-4,8-9,13,16-18,21,34-36H,5-7H2,(H,30,33)(H2,26,27,28)/t13-,16-,17-,18?,21-/m1/s1
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n/an/a>1.00E+5n/an/an/an/a7.4n/a



Argonne National Laboratory



Assay Description
Enzyme inhibition studies were performed in 20 mM NaHPO4 buffer (pH 7.4) containing 150 mM NaCl and 1 mM MgCl2 using a MenE-MenB coupled assay in whi...

Biochemistry 54: 6514-24 (2015)


Article DOI: 10.1021/acs.biochem.5b00966
BindingDB Entry DOI: 10.7270/Q2RX99WJ
More data for this
Ligand-Target Pair
o-succinylbenzoate synthase


(Escherichia coli K-12 (Enterobacteria))		BDBM181042
PNG
(5'-O-(N-[4-(2-(5-Oxazolyl)phenyl)-4-oxobutanoy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2-c2cnco2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C23H23N7O9S/c24-21-18-22(27-9-26-21)30(10-28-18)23-20(34)19(33)16(39-23)8-38-40(35,36)29-17(32)6-5-14(31)12-3-1-2-4-13(12)15-7-25-11-37-15/h1-4,7,9-11,16,19-20,23,33-34H,5-6,8H2,(H,29,32)(H2,24,26,27)/t16-,19-,20-,23-/m1/s1
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n/an/a>1.00E+5n/an/an/an/a7.4n/a



Argonne National Laboratory



Assay Description
Enzyme inhibition studies were performed in 20 mM NaHPO4 buffer (pH 7.4) containing 150 mM NaCl and 1 mM MgCl2 using a MenE-MenB coupled assay in whi...

Biochemistry 54: 6514-24 (2015)


Article DOI: 10.1021/acs.biochem.5b00966
BindingDB Entry DOI: 10.7270/Q2RX99WJ
More data for this
Ligand-Target Pair
o-succinylbenzoate synthase


(Escherichia coli K-12 (Enterobacteria))		BDBM181043
PNG
(5'-O-(N-[4-(2-Nitrophenyl)-4-oxobutanoyl]sulfa...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2[N+]([O-])=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H21N7O10S/c21-18-15-19(23-8-22-18)26(9-24-15)20-17(31)16(30)13(37-20)7-36-38(34,35)25-14(29)6-5-12(28)10-3-1-2-4-11(10)27(32)33/h1-4,8-9,13,16-17,20,30-31H,5-7H2,(H,25,29)(H2,21,22,23)/t13-,16-,17-,20-/m1/s1
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n/an/a>1.00E+5n/an/an/an/a7.4n/a



Argonne National Laboratory



Assay Description
Enzyme inhibition studies were performed in 20 mM NaHPO4 buffer (pH 7.4) containing 150 mM NaCl and 1 mM MgCl2 using a MenE-MenB coupled assay in whi...

Biochemistry 54: 6514-24 (2015)


Article DOI: 10.1021/acs.biochem.5b00966
BindingDB Entry DOI: 10.7270/Q2RX99WJ
More data for this
Ligand-Target Pair
o-succinylbenzoate synthase


(Escherichia coli K-12 (Enterobacteria))		BDBM181047
PNG
(5'-O-(N-[3-(1-Hydroxy-3-oxoisoindolin-1-yl)pro...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC2(O)NC(=O)c3ccccc23)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C21H23N7O9S/c22-17-14-18(24-8-23-17)28(9-25-14)20-16(31)15(30)12(37-20)7-36-38(34,35)27-13(29)5-6-21(33)11-4-2-1-3-10(11)19(32)26-21/h1-4,8-9,12,15-16,20,30-31,33H,5-7H2,(H,26,32)(H,27,29)(H2,22,23,24)/t12-,15-,16-,20-,21?/m1/s1
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n/an/a>1.00E+5n/an/an/an/a7.4n/a



Argonne National Laboratory



Assay Description
Enzyme inhibition studies were performed in 20 mM NaHPO4 buffer (pH 7.4) containing 150 mM NaCl and 1 mM MgCl2 using a MenE-MenB coupled assay in whi...

Biochemistry 54: 6514-24 (2015)


Article DOI: 10.1021/acs.biochem.5b00966
BindingDB Entry DOI: 10.7270/Q2RX99WJ
More data for this
Ligand-Target Pair
o-succinylbenzoate synthase


(Escherichia coli K-12 (Enterobacteria))		BDBM181046
PNG
(5'-O-(N-[3-(3-Oxo-1,3-dihydroisobenzofuran-1-y...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC2OC(=O)c3ccccc23)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C21H22N6O9S/c22-18-15-19(24-8-23-18)27(9-25-15)20-17(30)16(29)13(35-20)7-34-37(32,33)26-14(28)6-5-12-10-3-1-2-4-11(10)21(31)36-12/h1-4,8-9,12-13,16-17,20,29-30H,5-7H2,(H,26,28)(H2,22,23,24)/t12?,13-,16-,17-,20-/m1/s1
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n/an/a>1.00E+5n/an/an/an/a7.4n/a



Argonne National Laboratory



Assay Description
Enzyme inhibition studies were performed in 20 mM NaHPO4 buffer (pH 7.4) containing 150 mM NaCl and 1 mM MgCl2 using a MenE-MenB coupled assay in whi...

Biochemistry 54: 6514-24 (2015)


Article DOI: 10.1021/acs.biochem.5b00966
BindingDB Entry DOI: 10.7270/Q2RX99WJ
More data for this
Ligand-Target Pair
o-succinylbenzoate synthase


(Escherichia coli K-12 (Enterobacteria))		BDBM181039
PNG
(5'-O-(N-[4''-(3-carboxylphenyl)-4''-oxobutanoyl]su...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C21H22N6O10S/c22-18-15-19(24-8-23-18)27(9-25-15)20-17(31)16(30)13(37-20)7-36-38(34,35)26-14(29)5-4-12(28)10-2-1-3-11(6-10)21(32)33/h1-3,6,8-9,13,16-17,20,30-31H,4-5,7H2,(H,26,29)(H,32,33)(H2,22,23,24)/p-1/t13-,16-,17-,20-/m1/s1
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Assay Description
Enzyme inhibition studies were performed in 20 mM NaHPO4 buffer (pH 7.4) containing 150 mM NaCl and 1 mM MgCl2 using a MenE-MenB coupled assay in whi...

Biochemistry 54: 6514-24 (2015)


Article DOI: 10.1021/acs.biochem.5b00966
BindingDB Entry DOI: 10.7270/Q2RX99WJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%