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Compile Data Set for Download or QSAR

Found 150 hits with Last Name = 'bommineni' and Initial = 'gr'   
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)
BDBM97445
PNG
(PT119)
Show SMILES CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1
Show InChI InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3
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0.0100n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
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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0.0100n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
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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0.0400n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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0.0500n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM97444
PNG
(PT443)
Show SMILES Oc1cc(Br)ccc1Oc1ccccc1C#N
Show InChI InChI=1S/C13H8BrNO2/c14-10-5-6-13(11(16)7-10)17-12-4-2-1-3-9(12)8-15/h1-7,16H
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0.0500n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36540
PNG
(5-bromo-2-phenoxylphenol | PT103)
Show SMILES Oc1cc(Br)ccc1Oc1ccccc1
Show InChI InChI=1S/C12H9BrO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H
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0.0600n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM97443
PNG
(PT447)
Show SMILES Oc1cc(Cl)ccc1Oc1ccccc1C#N
Show InChI InChI=1S/C13H8ClNO2/c14-10-5-6-13(11(16)7-10)17-12-4-2-1-3-9(12)8-15/h1-7,16H
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0.0600n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
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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0.0700n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
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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0.0900n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM97441
PNG
(PT89)
Show SMILES Oc1cc(Cc2ccccc2)ccc1Oc1ccccc1
Show InChI InChI=1S/C19H16O2/c20-18-14-16(13-15-7-3-1-4-8-15)11-12-19(18)21-17-9-5-2-6-10-17/h1-12,14,20H,13H2
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0.100n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM97440
PNG
(PT68)
Show SMILES Oc1cc(CC=C)ccc1Oc1ccccc1
Show InChI InChI=1S/C15H14O2/c1-2-6-12-9-10-15(14(16)11-12)17-13-7-4-3-5-8-13/h2-5,7-11,16H,1,6H2
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0.110n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
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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0.120n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
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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0.120n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
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/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM97446
PNG
(PT162)
Show SMILES Cc1ccccc1Oc1ccc(CCc2ccccc2)cc1O
Show InChI InChI=1S/C21H20O2/c1-16-7-5-6-10-20(16)23-21-14-13-18(15-19(21)22)12-11-17-8-3-2-4-9-17/h2-10,13-15,22H,11-12H2,1H3
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0.5n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
BDBM223192
PNG
(PT444)
Show SMILES CCc1ccc(Oc2ccccc2C#N)c(O)c1
Show InChI InChI=1S/C15H13NO2/c1-2-11-7-8-15(13(17)9-11)18-14-6-4-3-5-12(14)10-16/h3-9,17H,2H2,1H3
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0.510 -53.0n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
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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0.820n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
BDBM97444
PNG
(PT443)
Show SMILES Oc1cc(Br)ccc1Oc1ccccc1C#N
Show InChI InChI=1S/C13H8BrNO2/c14-10-5-6-13(11(16)7-10)17-12-4-2-1-3-9(12)8-15/h1-7,16H
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1 -51.4n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM97442
PNG
(PT446)
Show SMILES Oc1cc(F)ccc1Oc1ccccc1C#N
Show InChI InChI=1S/C13H8FNO2/c14-10-5-6-13(11(16)7-10)17-12-4-2-1-3-9(12)8-15/h1-7,16H
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1.01n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
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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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)
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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1.42n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36541
PNG
(5-nitro-2-phenoxylphenol | PT104)
Show SMILES Oc1cc(ccc1Oc1ccccc1)N(=O)=O
Show InChI InChI=1S/C12H9NO4/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8,14H
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1.49n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
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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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 (FabI1)


(Burkholderia pseudomallei)
BDBM223186
PNG
(PT406)
Show SMILES CCc1cc(O)c(Oc2ccccc2Cl)cc1F
Show InChI InChI=1S/C14H12ClFO2/c1-2-9-7-12(17)14(8-11(9)16)18-13-6-4-3-5-10(13)15/h3-8,17H,2H2,1H3
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3 -48.6n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
BDBM50399411
PNG
(CHEMBL2178304 | PT405)
Show SMILES CCc1cc(O)c(Oc2ccccc2F)cc1F
Show InChI InChI=1S/C14H12F2O2/c1-2-9-7-12(17)14(8-11(9)16)18-13-6-4-3-5-10(13)15/h3-8,17H,2H2,1H3
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4 -47.9n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
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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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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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
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
BDBM97445
PNG
(PT119)
Show SMILES CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1
Show InChI InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3
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15 -44.7n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
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/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
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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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
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
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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25 -43.4n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
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 (FabI1)


(Burkholderia pseudomallei)
BDBM50399412
PNG
(CHEMBL2178303 | PT411)
Show SMILES CCc1cc(O)c(Oc2ccccc2)cc1F
Show InChI InChI=1S/C14H13FO2/c1-2-10-8-13(16)14(9-12(10)15)17-11-6-4-3-5-7-11/h3-9,16H,2H2,1H3
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31 -42.9n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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32 -42.8n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
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 -42.8n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
BDBM223189
PNG
(PT403)
Show SMILES CCc1cc(O)c(Oc2ccc(N)cc2Cl)cc1F
Show InChI InChI=1S/C14H13ClFNO2/c1-2-8-5-12(18)14(7-11(8)16)19-13-4-3-9(17)6-10(13)15/h3-7,18H,2,17H2,1H3
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32 -42.8n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
BDBM223193
PNG
(PT409)
Show SMILES CCc1ccc(Oc2ccccc2[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C14H13NO4/c1-2-10-7-8-14(12(16)9-10)19-13-6-4-3-5-11(13)15(17)18/h3-9,16H,2H2,1H3
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44 -42.0n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
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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48 -41.8n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
BDBM223195
PNG
(PT401)
Show SMILES CCCCCCc1cc(O)c(Oc2ccccc2C)cc1F
Show InChI InChI=1S/C19H23FO2/c1-3-4-5-6-10-15-12-17(21)19(13-16(15)20)22-18-11-8-7-9-14(18)2/h7-9,11-13,21H,3-6,10H2,1-2H3
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55 -41.4n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
BDBM223191
PNG
(PT408)
Show SMILES CCc1cc(O)c(Oc2cccnc2C)cc1F
Show InChI InChI=1S/C14H14FNO2/c1-3-10-7-12(17)14(8-11(10)15)18-13-5-4-6-16-9(13)2/h4-8,17H,3H2,1-2H3
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55 -41.4n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
BDBM223187
PNG
(PT412)
Show SMILES CCc1cc(O)c(Oc2ccccc2[N+]([O-])=O)cc1F
Show InChI InChI=1S/C14H12FNO4/c1-2-9-7-12(17)14(8-10(9)15)20-13-6-4-3-5-11(13)16(18)19/h3-8,17H,2H2,1H3
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58 -41.3n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
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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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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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
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 Wrzburg



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 (FabI1)


(Burkholderia pseudomallei)
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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105 -39.8n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
BDBM223196
PNG
(PT417)
Show SMILES CCCCCCc1cc(O)c(Oc2ccccc2Cl)cc1F
Show InChI InChI=1S/C18H20ClFO2/c1-2-3-4-5-8-13-11-16(21)18(12-15(13)20)22-17-10-7-6-9-14(17)19/h6-7,9-12,21H,2-5,8H2,1H3
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130 -39.3n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
Enoyl-ACP reductase (FabI1)


(Burkholderia pseudomallei)
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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138 -39.2n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 C in 30 mM PIPES buffer (pH 8.0) containing 1...


Biochemistry 56: 1865-1878 (2017)


Article DOI: 10.1021/acs.biochem.6b01048
BindingDB Entry DOI: 10.7270/Q2NP239F
More data for this
Ligand-Target Pair
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