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Patent code US10071965

Compile Data Set for Download or QSAR
Found 42 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
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
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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0.0900n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36539
PNG
(5-chloro-2-phenoxylphenol | PT52 | US10071965, Com...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccccc1
Show InChI InChI=1S/C12H9ClO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H
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0.100n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
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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0.200n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
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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0.200n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36542
PNG
(5-methyl-2-phenoxylphenol | PT53 | US10071965, Com...)
Show SMILES Cc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C13H12O2/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-9,14H,1H3
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0.380n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36538
PNG
(5-fluoro-2-phenoxylphenol | PT55 | US10071965, Com...)
Show SMILES Oc1cc(F)ccc1Oc1ccccc1
Show InChI InChI=1S/C12H9FO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H
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1.10n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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1.30n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275883
PNG
(US10071965, Compound PT173)
Show SMILES CCc1ccn(Cc2cccc(N)c2C)c(=O)c1
Show InChI InChI=1S/C15H18N2O/c1-3-12-7-8-17(15(18)9-12)10-13-5-4-6-14(16)11(13)2/h4-9H,3,10,16H2,1-2H3
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2n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275889
PNG
(US10071965, Compound PT166)
Show SMILES CCc1cc(=O)c(Oc2ccccc2C)cn1C
Show InChI InChI=1S/C15H17NO2/c1-4-12-9-13(17)15(10-16(12)3)18-14-8-6-5-7-11(14)2/h5-10H,4H2,1-3H3
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2.70n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
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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4.70n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275889
PNG
(US10071965, Compound PT166)
Show SMILES CCc1cc(=O)c(Oc2ccccc2C)cn1C
Show InChI InChI=1S/C15H17NO2/c1-4-12-9-13(17)15(10-16(12)3)18-14-8-6-5-7-11(14)2/h5-10H,4H2,1-3H3
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7n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275883
PNG
(US10071965, Compound PT173)
Show SMILES CCc1ccn(Cc2cccc(N)c2C)c(=O)c1
Show InChI InChI=1S/C15H18N2O/c1-3-12-7-8-17(15(18)9-12)10-13-5-4-6-14(16)11(13)2/h4-9H,3,10,16H2,1-2H3
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7.30n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275889
PNG
(US10071965, Compound PT166)
Show SMILES CCc1cc(=O)c(Oc2ccccc2C)cn1C
Show InChI InChI=1S/C15H17NO2/c1-4-12-9-13(17)15(10-16(12)3)18-14-8-6-5-7-11(14)2/h5-10H,4H2,1-3H3
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8.5n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275889
PNG
(US10071965, Compound PT166)
Show SMILES CCc1cc(=O)c(Oc2ccccc2C)cn1C
Show InChI InChI=1S/C15H17NO2/c1-4-12-9-13(17)15(10-16(12)3)18-14-8-6-5-7-11(14)2/h5-10H,4H2,1-3H3
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10.1n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275887
PNG
(US10071965, Compound PT172)
Show SMILES CCc1ccn(Cc2ccccc2Cl)c(=O)c1
Show InChI InChI=1S/C14H14ClNO/c1-2-11-7-8-16(14(17)9-11)10-12-5-3-4-6-13(12)15/h3-9H,2,10H2,1H3
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11n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275890
PNG
(US10071965, Compound PT159)
Show SMILES CCc1cc(=O)c(Oc2ccccc2C#N)cn1C
Show InChI InChI=1S/C15H14N2O2/c1-3-12-8-13(18)15(10-17(12)2)19-14-7-5-4-6-11(14)9-16/h4-8,10H,3H2,1-2H3
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11n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275884
PNG
(US10071965, Compound PT171)
Show SMILES CCc1ccn(Cc2ccccc2C)c(=O)c1
Show InChI InChI=1S/C15H17NO/c1-3-13-8-9-16(15(17)10-13)11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3
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11.9n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36537
PNG
(2-phenoxylphenol | PT51 | US10071965, Compound PT5...)
Show SMILES Oc1ccccc1Oc1ccccc1
Show InChI InChI=1S/C12H10O2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,13H
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18.9n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275885
PNG
(US10071965, Compound PT179)
Show SMILES CCc1ccn(Cc2ccccc2)c(=O)c1
Show InChI InChI=1S/C14H15NO/c1-2-12-8-9-15(14(16)10-12)11-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
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19n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36539
PNG
(5-chloro-2-phenoxylphenol | PT52 | US10071965, Com...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccccc1
Show InChI InChI=1S/C12H9ClO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H
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26.9n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275886
PNG
(US10071965, Compound PT420)
Show SMILES CCc1ccn(Cc2ccccc2C#N)c(=O)c1
Show InChI InChI=1S/C15H14N2O/c1-2-12-7-8-17(15(18)9-12)11-14-6-4-3-5-13(14)10-16/h3-9H,2,11H2,1H3
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29.6n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
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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32.2n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
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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33.6n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275887
PNG
(US10071965, Compound PT172)
Show SMILES CCc1ccn(Cc2ccccc2Cl)c(=O)c1
Show InChI InChI=1S/C14H14ClNO/c1-2-11-7-8-16(14(17)9-11)10-12-5-3-4-6-13(12)15/h3-9H,2,10H2,1H3
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40.7n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275890
PNG
(US10071965, Compound PT159)
Show SMILES CCc1cc(=O)c(Oc2ccccc2C#N)cn1C
Show InChI InChI=1S/C15H14N2O2/c1-3-12-8-13(18)15(10-17(12)2)19-14-7-5-4-6-11(14)9-16/h4-8,10H,3H2,1-2H3
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41n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275884
PNG
(US10071965, Compound PT171)
Show SMILES CCc1ccn(Cc2ccccc2C)c(=O)c1
Show InChI InChI=1S/C15H17NO/c1-3-13-8-9-16(15(17)10-13)11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3
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44.3n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275885
PNG
(US10071965, Compound PT179)
Show SMILES CCc1ccn(Cc2ccccc2)c(=O)c1
Show InChI InChI=1S/C14H15NO/c1-2-12-8-9-15(14(16)10-12)11-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
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70.4n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
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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81.9n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36538
PNG
(5-fluoro-2-phenoxylphenol | PT55 | US10071965, Com...)
Show SMILES Oc1cc(F)ccc1Oc1ccccc1
Show InChI InChI=1S/C12H9FO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H
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92.6n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275884
PNG
(US10071965, Compound PT171)
Show SMILES CCc1ccn(Cc2ccccc2C)c(=O)c1
Show InChI InChI=1S/C15H17NO/c1-3-13-8-9-16(15(17)10-13)11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3
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95.7n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
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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99.4n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275886
PNG
(US10071965, Compound PT420)
Show SMILES CCc1ccn(Cc2ccccc2C#N)c(=O)c1
Show InChI InChI=1S/C15H14N2O/c1-2-12-7-8-17(15(18)9-12)11-14-6-4-3-5-13(14)10-16/h3-9H,2,11H2,1H3
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110n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275884
PNG
(US10071965, Compound PT171)
Show SMILES CCc1ccn(Cc2ccccc2C)c(=O)c1
Show InChI InChI=1S/C15H17NO/c1-3-13-8-9-16(15(17)10-13)11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3
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116n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
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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121n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275891
PNG
(US10071965, Compound PT191)
Show SMILES CCc1ccc(Oc2ccccc2)c(=O)[nH]1
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196n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275883
PNG
(US10071965, Compound PT173)
Show SMILES CCc1ccn(Cc2cccc(N)c2C)c(=O)c1
Show InChI InChI=1S/C15H18N2O/c1-3-12-7-8-17(15(18)9-12)10-13-5-4-6-14(16)11(13)2/h4-9H,3,10,16H2,1-2H3
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203n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
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/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


Assay Description
10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275883
PNG
(US10071965, Compound PT173)
Show SMILES CCc1ccn(Cc2cccc(N)c2C)c(=O)c1
Show InChI InChI=1S/C15H18N2O/c1-3-12-7-8-17(15(18)9-12)10-13-5-4-6-14(16)11(13)2/h4-9H,3,10,16H2,1-2H3
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246n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36542
PNG
(5-methyl-2-phenoxylphenol | PT53 | US10071965, Com...)
Show SMILES Cc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C13H12O2/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-9,14H,1H3
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494n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM275891
PNG
(US10071965, Compound PT191)
Show SMILES CCc1ccc(Oc2ccccc2)c(=O)[nH]1
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729n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
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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849n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36537
PNG
(2-phenoxylphenol | PT51 | US10071965, Compound PT5...)
Show SMILES Oc1ccccc1Oc1ccccc1
Show InChI InChI=1S/C12H10O2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,13H
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2.45E+4n/an/an/an/an/an/an/an/a



THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK

US Patent


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...


US Patent US10071965 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%