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Compile Data Set for Download or QSAR

Found 52 hits Enz. Inhib. hit(s) with all data for entry = 7350   
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
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50373349
PNG
(CHEMBL264417 | PT12)
Show SMILES CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3
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100 -40.0n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190659
PNG
(PT156)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccc(cc2)[N+]([O-])=O)cn1C
Show InChI InChI=1S/C18H22N2O4/c1-3-4-5-6-7-15-12-17(21)18(13-19(15)2)24-16-10-8-14(9-11-16)20(22)23/h8-13H,3-7H2,1-2H3
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200 -38.2n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190659
PNG
(PT156)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccc(cc2)[N+]([O-])=O)cn1C
Show InChI InChI=1S/C18H22N2O4/c1-3-4-5-6-7-15-12-17(21)18(13-19(15)2)24-16-10-8-14(9-11-16)20(22)23/h8-13H,3-7H2,1-2H3
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500 -36.0n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190656
PNG
(PT424)
Show SMILES CCCCCCc1ccn(Cc2ccc(cc2)[N+]([O-])=O)c(=O)c1
Show InChI InChI=1S/C18H22N2O3/c1-2-3-4-5-6-15-11-12-19(18(21)13-15)14-16-7-9-17(10-8-16)20(22)23/h7-13H,2-6,14H2,1H3
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3.00E+3 -31.5n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50373349
PNG
(CHEMBL264417 | PT12)
Show SMILES CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3
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4.00E+3 -30.8n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50373349
PNG
(CHEMBL264417 | PT12)
Show SMILES CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3
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8.00E+3 -29.1n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190656
PNG
(PT424)
Show SMILES CCCCCCc1ccn(Cc2ccc(cc2)[N+]([O-])=O)c(=O)c1
Show InChI InChI=1S/C18H22N2O3/c1-2-3-4-5-6-15-11-12-19(18(21)13-15)14-16-7-9-17(10-8-16)20(22)23/h7-13H,2-6,14H2,1H3
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8.00E+3 -29.1n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190656
PNG
(PT424)
Show SMILES CCCCCCc1ccn(Cc2ccc(cc2)[N+]([O-])=O)c(=O)c1
Show InChI InChI=1S/C18H22N2O3/c1-2-3-4-5-6-15-11-12-19(18(21)13-15)14-16-7-9-17(10-8-16)20(22)23/h7-13H,2-6,14H2,1H3
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1.60E+4 -27.4n/an/an/an/an/a8.025



University of Würzburg



Assay Description
Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190651
PNG
(LOX inhibitor, 5 | PT113)
Show SMILES CCCCCCc1ccc(Oc2ccccc2F)c(O)c1
Show InChI InChI=1/C16H17BrN2O2S/c1-9(20)19-14(13-5-3-7-22-13)11-8-12(17)10-4-2-6-18-15(10)16(11)21/h2-7,11-12,14,16,21H,8H2,1H3,(H,19,20)
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n/an/a 100n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190660
PNG
(PT157)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccc(N)cc2)cn1C
Show InChI InChI=1S/C18H24N2O2/c1-3-4-5-6-7-15-12-17(21)18(13-20(15)2)22-16-10-8-14(19)9-11-16/h8-13H,3-7,19H2,1-2H3
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n/an/a 100n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50373349
PNG
(CHEMBL264417 | PT12)
Show SMILES CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3
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n/an/a 200n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM36543
PNG
(5-propyl-2-phenoxyphenol | PT02)
Show SMILES CCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C15H16O2/c1-2-6-12-9-10-15(14(16)11-12)17-13-7-4-3-5-8-13/h3-5,7-11,16H,2,6H2,1H3
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n/an/a 200n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190659
PNG
(PT156)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccc(cc2)[N+]([O-])=O)cn1C
Show InChI InChI=1S/C18H22N2O4/c1-3-4-5-6-7-15-12-17(21)18(13-19(15)2)24-16-10-8-14(9-11-16)20(22)23/h8-13H,3-7H2,1-2H3
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n/an/a 200n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190660
PNG
(PT157)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccc(N)cc2)cn1C
Show InChI InChI=1S/C18H24N2O2/c1-3-4-5-6-7-15-12-17(21)18(13-20(15)2)22-16-10-8-14(19)9-11-16/h8-13H,3-7,19H2,1-2H3
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n/an/a 300n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM16296
PNG
(5-Pentyl-2-phenoxy-phenol | 5-pentyl-2-phenoxylphe...)
Show SMILES CCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190659
PNG
(PT156)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccc(cc2)[N+]([O-])=O)cn1C
Show InChI InChI=1S/C18H22N2O4/c1-3-4-5-6-7-15-12-17(21)18(13-19(15)2)24-16-10-8-14(9-11-16)20(22)23/h8-13H,3-7H2,1-2H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190658
PNG
(PT155)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccc(N)cc2C)cn1C
Show InChI InChI=1S/C19H26N2O2/c1-4-5-6-7-8-16-12-17(22)19(13-21(16)3)23-18-10-9-15(20)11-14(18)2/h9-13H,4-8,20H2,1-3H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190654
PNG
(PT173)
Show SMILES CCCCCCc1ccn(Cc2cccc(N)c2C)c(=O)c1
Show InChI InChI=1S/C19H26N2O/c1-3-4-5-6-8-16-11-12-21(19(22)13-16)14-17-9-7-10-18(20)15(17)2/h7,9-13H,3-6,8,14,20H2,1-2H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50373355
PNG
(CHEMBL264415 | PT10)
Show SMILES CCCCCCc1ccc(Oc2ccccc2[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190653
PNG
(PT172)
Show SMILES CCCCCCc1ccn(Cc2ccccc2Cl)c(=O)c1
Show InChI InChI=1S/C18H22ClNO/c1-2-3-4-5-8-15-11-12-20(18(21)13-15)14-16-9-6-7-10-17(16)19/h6-7,9-13H,2-5,8,14H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50373348
PNG
(CHEMBL264434 | PT13)
Show SMILES CCCCCCc1ccc(Oc2ccccc2N)c(O)c1
Show InChI InChI=1S/C18H23NO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8,19H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50373347
PNG
(CHEMBL264175 | PT15)
Show SMILES CCCCCCc1ccc(Oc2ccc(N)cc2)c(O)c1
Show InChI InChI=1S/C18H23NO2/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)21-16-10-8-15(19)9-11-16/h7-13,20H,2-6,19H2,1H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM16297
PNG
(5-Hexyl-2-phenoxy-phenol | 5-hexyl-2-phenoxylpheno...)
Show SMILES CCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C18H22O2/c1-2-3-4-6-9-15-12-13-18(17(19)14-15)20-16-10-7-5-8-11-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50443007
PNG
(CHEMBL1236225 | PT70)
Show SMILES CCCCCCc1ccc(Oc2ccccc2C)c(O)c1
Show InChI InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190655
PNG
(PT179)
Show SMILES CCCCCCc1ccn(Cc2ccccc2)c(=O)c1
Show InChI InChI=1S/C18H23NO/c1-2-3-4-6-9-16-12-13-19(18(20)14-16)15-17-10-7-5-8-11-17/h5,7-8,10-14H,2-4,6,9,15H2,1H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190656
PNG
(PT424)
Show SMILES CCCCCCc1ccn(Cc2ccc(cc2)[N+]([O-])=O)c(=O)c1
Show InChI InChI=1S/C18H22N2O3/c1-2-3-4-5-6-15-11-12-19(18(21)13-15)14-16-7-9-17(10-8-16)20(22)23/h7-13H,2-6,14H2,1H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190650
PNG
(LOX inhibitor, MLS000545091 | PT91)
Show SMILES CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1
Show InChI InChI=1S/C14H15ClN2O/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h6-10H,1-5H2
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50373349
PNG
(CHEMBL264417 | PT12)
Show SMILES CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3
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Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190657
PNG
(PT425)
Show SMILES CCCCCCc1ccn(Cc2ccc(N)cc2)c(=O)c1
Show InChI InChI=1S/C18H24N2O/c1-2-3-4-5-6-15-11-12-20(18(21)13-15)14-16-7-9-17(19)10-8-16/h7-13H,2-6,14,19H2,1H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190652
PNG
(LOX inhibitor, 13 | PT171)
Show SMILES CCCCCCc1ccn(Cc2ccccc2C)c(=O)c1
Show InChI InChI=1S/C23H24ClN3O2/c1-17(28)26-11-13-27(14-12-26)21-7-5-20(6-8-21)25-16-22-9-10-23(29-22)18-3-2-4-19(24)15-18/h2-10,15,25H,11-14,16H2,1H3
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Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190651
PNG
(LOX inhibitor, 5 | PT113)
Show SMILES CCCCCCc1ccc(Oc2ccccc2F)c(O)c1
Show InChI InChI=1/C16H17BrN2O2S/c1-9(20)19-14(13-5-3-7-22-13)11-8-12(17)10-4-2-6-18-15(10)16(11)21/h2-7,11-12,14,16,21H,8H2,1H3,(H,19,20)
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190661
PNG
(PT166)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccccc2C)cn1C
Show InChI InChI=1S/C19H25NO2/c1-4-5-6-7-11-16-13-17(21)19(14-20(16)3)22-18-12-9-8-10-15(18)2/h8-10,12-14H,4-7,11H2,1-3H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM16294
PNG
(2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...)
Show SMILES CCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C14H14O2/c1-2-11-8-9-14(13(15)10-11)16-12-6-4-3-5-7-12/h3-10,15H,2H2,1H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190656
PNG
(PT424)
Show SMILES CCCCCCc1ccn(Cc2ccc(cc2)[N+]([O-])=O)c(=O)c1
Show InChI InChI=1S/C18H22N2O3/c1-2-3-4-5-6-15-11-12-19(18(21)13-15)14-16-7-9-17(10-8-16)20(22)23/h7-13H,2-6,14H2,1H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190661
PNG
(PT166)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccccc2C)cn1C
Show InChI InChI=1S/C19H25NO2/c1-4-5-6-7-11-16-13-17(21)19(14-20(16)3)22-18-12-9-8-10-15(18)2/h8-10,12-14H,4-7,11H2,1-3H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190657
PNG
(PT425)
Show SMILES CCCCCCc1ccn(Cc2ccc(N)cc2)c(=O)c1
Show InChI InChI=1S/C18H24N2O/c1-2-3-4-5-6-15-11-12-20(18(21)13-15)14-16-7-9-17(19)10-8-16/h7-13H,2-6,14,19H2,1H3
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Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190655
PNG
(PT179)
Show SMILES CCCCCCc1ccn(Cc2ccccc2)c(=O)c1
Show InChI InChI=1S/C18H23NO/c1-2-3-4-6-9-16-12-13-19(18(20)14-16)15-17-10-7-5-8-11-17/h5,7-8,10-14H,2-4,6,9,15H2,1H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50373348
PNG
(CHEMBL264434 | PT13)
Show SMILES CCCCCCc1ccc(Oc2ccccc2N)c(O)c1
Show InChI InChI=1S/C18H23NO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8,19H2,1H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190658
PNG
(PT155)
Show SMILES CCCCCCc1cc(=O)c(Oc2ccc(N)cc2C)cn1C
Show InChI InChI=1S/C19H26N2O2/c1-4-5-6-7-8-16-12-17(22)19(13-21(16)3)23-18-10-9-15(20)11-14(18)2/h9-13H,4-8,20H2,1-3H3
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Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190653
PNG
(PT172)
Show SMILES CCCCCCc1ccn(Cc2ccccc2Cl)c(=O)c1
Show InChI InChI=1S/C18H22ClNO/c1-2-3-4-5-8-15-11-12-20(18(21)13-15)14-16-9-6-7-10-17(16)19/h6-7,9-13H,2-5,8,14H2,1H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190652
PNG
(LOX inhibitor, 13 | PT171)
Show SMILES CCCCCCc1ccn(Cc2ccccc2C)c(=O)c1
Show InChI InChI=1S/C23H24ClN3O2/c1-17(28)26-11-13-27(14-12-26)21-7-5-20(6-8-21)25-16-22-9-10-23(29-22)18-3-2-4-19(24)15-18/h2-10,15,25H,11-14,16H2,1H3
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University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50373355
PNG
(CHEMBL264415 | PT10)
Show SMILES CCCCCCc1ccc(Oc2ccccc2[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3
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Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM190650
PNG
(LOX inhibitor, MLS000545091 | PT91)
Show SMILES CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1
Show InChI InChI=1S/C14H15ClN2O/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h6-10H,1-5H2
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Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50443007
PNG
(CHEMBL1236225 | PT70)
Show SMILES CCCCCCc1ccc(Oc2ccccc2C)c(O)c1
Show InChI InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3
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Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM50373347
PNG
(CHEMBL264175 | PT15)
Show SMILES CCCCCCc1ccc(Oc2ccc(N)cc2)c(O)c1
Show InChI InChI=1S/C18H23NO2/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)21-16-10-8-15(19)9-11-16/h7-13,20H,2-6,19H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM16297
PNG
(5-Hexyl-2-phenoxy-phenol | 5-hexyl-2-phenoxylpheno...)
Show SMILES CCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C18H22O2/c1-2-3-4-6-9-15-12-13-18(17(19)14-15)20-16-10-7-5-8-11-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM16296
PNG
(5-Pentyl-2-phenoxy-phenol | 5-pentyl-2-phenoxylphe...)
Show SMILES CCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM36543
PNG
(5-propyl-2-phenoxyphenol | PT02)
Show SMILES CCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C15H16O2/c1-2-6-12-9-10-15(14(16)11-12)17-13-7-4-3-5-8-13/h3-5,7-11,16H,2,6H2,1H3
PDB

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MMDB
PC cid
PC sid
PDB
UniChem
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Würzburg



Assay Description
IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet...


Biochemistry 55: 2992-3006 (2016)


Article DOI: 10.1021/acs.biochem.5b01301
BindingDB Entry DOI: 10.7270/Q25D8QM3
More data for this
Ligand-Target Pair
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