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PubMed code 24739388

Compile data set for download or QSAR
Found 14 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
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM231620
PNG
(CG400549 | US10071965, Compound CG400549)
Show SMILES Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O
Show InChI InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
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PubMed
1.30n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
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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2n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
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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PubMed
2.70n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
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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7n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
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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PubMed
11n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM231623
PNG
(PT159)
Show SMILES CCCCCCc1cc(=O)c(Cc2ccccc2C#N)cn1C
Show InChI InChI=1S/C20H24N2O/c1-3-4-5-6-11-19-13-20(23)18(15-22(19)2)12-16-9-7-8-10-17(16)14-21/h7-10,13,15H,3-6,11-12H2,1-2H3
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11n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
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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PubMed
11.9n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
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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PubMed
19n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM231621
PNG
(PT420)
Show SMILES CCCCCc1ccn(Cc2ccccc2C#N)c(=O)c1
Show InChI InChI=1S/C18H20N2O/c1-2-3-4-7-15-10-11-20(18(21)12-15)14-17-9-6-5-8-16(17)13-19/h5-6,8-12H,2-4,7,14H2,1H3
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29.6n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM231620
PNG
(CG400549 | US10071965, Compound CG400549)
Show SMILES Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O
Show InChI InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
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PubMed
81.9n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
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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PubMed
95.7n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM231624
PNG
(PT191)
Show SMILES CCCCCCc1ccc(Oc2ccccc2)c(=O)[nH]1
Show InChI InChI=1S/C17H21NO2/c1-2-3-4-6-9-14-12-13-16(17(19)18-14)20-15-10-7-5-8-11-15/h5,7-8,10-13H,2-4,6,9H2,1H3,(H,18,19)
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197n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
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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203n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM231622
PNG
(PT170 | US10071965, Compound PT170)
Show SMILES Cc1ccn(Cc2ccccc2Cl)c(=O)c1
Show InChI InChI=1S/C13H12ClNO/c1-10-6-7-15(13(16)8-10)9-11-4-2-3-5-12(11)14/h2-8H,9H2,1H3
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229n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%