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Compile Data Set for Download or QSAR

Found 36 hits with Last Name = 'schiebel' and Initial = 'j'   
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
3D
3D Structure (crystal)
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)
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 (crystal)
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 (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 (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 (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)
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)
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)
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 (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
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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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
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
β-ketoacyl-ACP synthase I (C171Q KasA)


(Mycobacterium tuberculosis)
BDBM214777
PNG
(TLM18)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCN=[N+]=[N-])=C1O |r,c:17|
Show InChI InChI=1/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/s2
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3.84E+5n/an/an/an/an/an/a8.5n/a



University of Wuerzburg



Assay Description
Binding of TLM18 to wild-type and mutant KasA was quantified by monitoring changes in the intrinsic tryptophan fluorescence of the enzyme at waveleng...


J Biol Chem 288: 34190-204 (2013)


Article DOI: 10.1074/jbc.M113.511436
BindingDB Entry DOI: 10.7270/Q22F7M8D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM214777
PNG
(TLM18)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCN=[N+]=[N-])=C1O |r,c:17|
Show InChI InChI=1/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/s2
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n/an/an/a 1.12E+5n/an/an/a8.5n/a



University of Wuerzburg



Assay Description
Binding of TLM18 to wild-type and mutant KasA was quantified by monitoring changes in the intrinsic tryptophan fluorescence of the enzyme at waveleng...


J Biol Chem 288: 34190-204 (2013)


Article DOI: 10.1074/jbc.M113.511436
BindingDB Entry DOI: 10.7270/Q22F7M8D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)