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Compile Data Set for Download or QSAR

Found 85 hits Enz. Inhib. hit(s) with Target = 'Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]'   
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-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(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/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus enoyl ACP reductase

Eur J Med Chem 88: 66-73 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.008
BindingDB Entry DOI: 10.7270/Q25T3N3S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452511
PNG
(CHEMBL4204517)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)Cc1ccccc1Cl
Show InChI InChI=1S/C19H20ClNO2/c1-23-18-9-5-3-7-16(18)15-10-11-21(13-15)19(22)12-14-6-2-4-8-17(14)20/h2-9,15H,10-13H2,1H3
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 200n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452502
PNG
(CHEMBL4209594)
Show SMILES CC(=O)Nc1ccc(\C=C\C(=O)N2CCC(C2)c2ccccc2)cn1
Show InChI InChI=1S/C20H21N3O2/c1-15(24)22-19-9-7-16(13-21-19)8-10-20(25)23-12-11-18(14-23)17-5-3-2-4-6-17/h2-10,13,18H,11-12,14H2,1H3,(H,21,22,24)/b10-8+
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 400n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452501
PNG
(CHEMBL4204415)
Show SMILES CC(=O)Nc1ccc(\C=C\C(=O)N2CCC(C2)c2ccc3OCOc3c2)cn1
Show InChI InChI=1S/C21H21N3O4/c1-14(25)23-20-6-2-15(11-22-20)3-7-21(26)24-9-8-17(12-24)16-4-5-18-19(10-16)28-13-27-18/h2-7,10-11,17H,8-9,12-13H2,1H3,(H,22,23,25)/b7-3+
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 400n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452494
PNG
(CHEMBL4204858)
Show SMILES Fc1cccc(F)c1CC(=O)N1CCC(C1)c1ccccc1
Show InChI InChI=1S/C18H17F2NO/c19-16-7-4-8-17(20)15(16)11-18(22)21-10-9-14(12-21)13-5-2-1-3-6-13/h1-8,14H,9-12H2
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 700n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452479
PNG
(CHEMBL4210008)
Show SMILES Fc1cccc(Cl)c1CC(=O)N1CCC(C1)c1ccc2OCOc2c1
Show InChI InChI=1S/C19H17ClFNO3/c20-15-2-1-3-16(21)14(15)9-19(23)22-7-6-13(10-22)12-4-5-17-18(8-12)25-11-24-17/h1-5,8,13H,6-7,9-11H2
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 700n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452512
PNG
(CHEMBL4205638)
Show SMILES Fc1cccc(F)c1CC(=O)N1CCC(C1)c1ccc2OCOc2c1
Show InChI InChI=1S/C19H17F2NO3/c20-15-2-1-3-16(21)14(15)9-19(23)22-7-6-13(10-22)12-4-5-17-18(8-12)25-11-24-17/h1-5,8,13H,6-7,9-11H2
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 900n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452516
PNG
(CHEMBL4211939)
Show SMILES Clc1ccccc1CC(=O)N1CCC(C1)c1ccc2OCOc2c1
Show InChI InChI=1S/C19H18ClNO3/c20-16-4-2-1-3-14(16)10-19(22)21-8-7-15(11-21)13-5-6-17-18(9-13)24-12-23-17/h1-6,9,15H,7-8,10-12H2
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 900n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452506
PNG
(CHEMBL4216771)
Show SMILES Fc1ccccc1CC(=O)N1CCC(C1)c1ccc2OCOc2c1
Show InChI InChI=1S/C19H18FNO3/c20-16-4-2-1-3-14(16)10-19(22)21-8-7-15(11-21)13-5-6-17-18(9-13)24-12-23-17/h1-6,9,15H,7-8,10-12H2
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 1.00E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452510
PNG
(CHEMBL4210599)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)Cc1cccc(F)c1F
Show InChI InChI=1S/C19H19F2NO2/c1-24-17-8-3-2-6-15(17)14-9-10-22(12-14)18(23)11-13-5-4-7-16(20)19(13)21/h2-8,14H,9-12H2,1H3
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 1.10E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452515
PNG
(CHEMBL4214096)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)\C=C\c1ccc(NC(C)=O)nc1
Show InChI InChI=1S/C21H23N3O3/c1-15(25)23-20-9-7-16(13-22-20)8-10-21(26)24-12-11-17(14-24)18-5-3-4-6-19(18)27-2/h3-10,13,17H,11-12,14H2,1-2H3,(H,22,23,25)/b10-8+
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 1.30E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452496
PNG
(CHEMBL4217852)
Show SMILES COc1ccc(cc1)C1CCN(C1)C(=O)\C=C\c1ccc(NC(C)=O)nc1
Show InChI InChI=1S/C21H23N3O3/c1-15(25)23-20-9-3-16(13-22-20)4-10-21(26)24-12-11-18(14-24)17-5-7-19(27-2)8-6-17/h3-10,13,18H,11-12,14H2,1-2H3,(H,22,23,25)/b10-4+
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 1.30E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452482
PNG
(CHEMBL4208104)
Show SMILES CC(=O)Nc1ccc(\C=C\C(=O)N2CCC(C2)c2nccs2)cn1
Show InChI InChI=1S/C17H18N4O2S/c1-12(22)20-15-4-2-13(10-19-15)3-5-16(23)21-8-6-14(11-21)17-18-7-9-24-17/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,19,20,22)/b5-3+
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 1.70E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452477
PNG
(CHEMBL4209685)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)Cc1ccccc1F
Show InChI InChI=1S/C19H20FNO2/c1-23-18-9-5-3-7-16(18)15-10-11-21(13-15)19(22)12-14-6-2-4-8-17(14)20/h2-9,15H,10-13H2,1H3
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 1.70E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452483
PNG
(CHEMBL4210639)
Show SMILES Fc1ccccc1CC(=O)N1CCC(C1)c1ccccc1
Show InChI InChI=1S/C18H18FNO/c19-17-9-5-4-8-15(17)12-18(21)20-11-10-16(13-20)14-6-2-1-3-7-14/h1-9,16H,10-13H2
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 1.90E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452495
PNG
(CHEMBL4218049)
Show SMILES Fc1cccc(CC(=O)N2CCC(C2)c2ccc3OCOc3c2)c1F
Show InChI InChI=1S/C19H17F2NO3/c20-15-3-1-2-13(19(15)21)9-18(23)22-7-6-14(10-22)12-4-5-16-17(8-12)25-11-24-16/h1-5,8,14H,6-7,9-11H2
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 2.00E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452499
PNG
(CHEMBL4213777)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)Cc1c(F)cccc1F
Show InChI InChI=1S/C19H19F2NO2/c1-24-18-8-3-2-5-14(18)13-9-10-22(12-13)19(23)11-15-16(20)6-4-7-17(15)21/h2-8,13H,9-12H2,1H3
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 2.10E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452507
PNG
(CHEMBL4205014)
Show SMILES Clc1ccccc1CC(=O)N1CCC(C1)c1nccs1
Show InChI InChI=1S/C15H15ClN2OS/c16-13-4-2-1-3-11(13)9-14(19)18-7-5-12(10-18)15-17-6-8-20-15/h1-4,6,8,12H,5,7,9-10H2
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 2.20E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452509
PNG
(CHEMBL4217672)
Show SMILES Fc1cccc(CC(=O)N2CCC(C2)c2ccccc2)c1F
Show InChI InChI=1S/C18H17F2NO/c19-16-8-4-7-14(18(16)20)11-17(22)21-10-9-15(12-21)13-5-2-1-3-6-13/h1-8,15H,9-12H2
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 2.70E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452497
PNG
(CHEMBL4205565)
Show SMILES Clc1ccccc1CC(=O)N1CCC(C1)c1ccccc1
Show InChI InChI=1S/C18H18ClNO/c19-17-9-5-4-8-15(17)12-18(21)20-11-10-16(13-20)14-6-2-1-3-7-14/h1-9,16H,10-13H2
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 4.00E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452508
PNG
(CHEMBL4209393)
Show SMILES COc1ccc(cc1)C1CCN(C1)C(=O)Cc1ccccc1Cl
Show InChI InChI=1S/C19H20ClNO2/c1-23-17-8-6-14(7-9-17)16-10-11-21(13-16)19(22)12-15-4-2-3-5-18(15)20/h2-9,16H,10-13H2,1H3
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 4.60E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452481
PNG
(CHEMBL4216697)
Show SMILES Clc1ccccc1CC(=O)N1CCC(C1)c1ccccn1
Show InChI InChI=1S/C17H17ClN2O/c18-15-6-2-1-5-13(15)11-17(21)20-10-8-14(12-20)16-7-3-4-9-19-16/h1-7,9,14H,8,10-12H2
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 6.80E+3n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452498
PNG
(CHEMBL4217928)
Show SMILES CC(=O)Nc1ccc(\C=C\C(=O)N2CCC(C2)c2ccccn2)cn1
Show InChI InChI=1S/C19H20N4O2/c1-14(24)22-18-7-5-15(12-21-18)6-8-19(25)23-11-9-16(13-23)17-4-2-3-10-20-17/h2-8,10,12,16H,9,11,13H2,1H3,(H,21,22,24)/b8-6+
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 1.05E+4n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452513
PNG
(CHEMBL4213468)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)Cc1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C21H24N2O3/c1-15(24)22-18-9-7-16(8-10-18)13-21(25)23-12-11-17(14-23)19-5-3-4-6-20(19)26-2/h3-10,17H,11-14H2,1-2H3,(H,22,24)
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>3.71E+4n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452500
PNG
(CHEMBL4213757)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)\C=C\c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C22H24N2O3/c1-16(25)23-19-10-7-17(8-11-19)9-12-22(26)24-14-13-18(15-24)20-5-3-4-6-21(20)27-2/h3-12,18H,13-15H2,1-2H3,(H,23,25)/b12-9+
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>3.71E+4n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452504
PNG
(CHEMBL4218400)
Show SMILES CC(=O)Nc1ccc(CC(=O)N2CCC(C2)c2ccc3OCOc3c2)cc1
Show InChI InChI=1S/C21H22N2O4/c1-14(24)22-18-5-2-15(3-6-18)10-21(25)23-9-8-17(12-23)16-4-7-19-20(11-16)27-13-26-19/h2-7,11,17H,8-10,12-13H2,1H3,(H,22,24)
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>3.71E+4n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452514
PNG
(CHEMBL4217867)
Show SMILES COc1ccc(cc1)C1CCN(C1)C(=O)Cc1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C21H24N2O3/c1-15(24)22-19-7-3-16(4-8-19)13-21(25)23-12-11-18(14-23)17-5-9-20(26-2)10-6-17/h3-10,18H,11-14H2,1-2H3,(H,22,24)
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>3.71E+4n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452480
PNG
(CHEMBL4206150)
Show SMILES CC(=O)Nc1ccc(CC(=O)N2CCC(C2)c2nccs2)cc1
Show InChI InChI=1S/C17H19N3O2S/c1-12(21)19-15-4-2-13(3-5-15)10-16(22)20-8-6-14(11-20)17-18-7-9-23-17/h2-5,7,9,14H,6,8,10-11H2,1H3,(H,19,21)
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>3.71E+4n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452503
PNG
(CHEMBL4204726)
Show SMILES CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(C2)c2ccc3OCOc3c2)cc1
Show InChI InChI=1S/C22H25NO5S/c1-15(2)29(25,26)19-6-3-16(4-7-19)11-22(24)23-10-9-18(13-23)17-5-8-20-21(12-17)28-14-27-20/h3-8,12,15,18H,9-11,13-14H2,1-2H3
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>3.71E+4n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452505
PNG
(CHEMBL4214922)
Show SMILES CC(=O)Nc1ccc(CC(=O)N2CCC(C2)c2ccccc2)cc1
Show InChI InChI=1S/C20H22N2O2/c1-15(23)21-19-9-7-16(8-10-19)13-20(24)22-12-11-18(14-22)17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3,(H,21,23)
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>3.71E+4n/an/an/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH aft...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052244
PNG
(CHEMBL1652621)
Show SMILES CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+
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n/an/a 29n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052239
PNG
(CHEMBL3322726)
Show SMILES Cc1c(oc2ccccc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)N(CCN3CCOCC3)Cc2c1
Show InChI InChI=1S/C28H31N5O4/c1-19-23-4-2-3-5-24(23)37-26(19)22-17-33(18-22)25(34)7-6-20-14-21-16-32(28(35)30-27(21)29-15-20)9-8-31-10-12-36-13-11-31/h2-7,14-15,22H,8-13,16-18H2,1H3,(H,29,30,35)/b7-6+
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Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052241
PNG
(CHEMBL3322728)
Show SMILES CN1Cc2cc(\C=C\C(=O)N3CC(C3)c3oc4ccccc4c3C)cnc2NC(=O)C1
Show InChI InChI=1S/C24H24N4O3/c1-15-19-5-3-4-6-20(19)31-23(15)18-12-28(13-18)22(30)8-7-16-9-17-11-27(2)14-21(29)26-24(17)25-10-16/h3-10,18H,11-14H2,1-2H3,(H,25,26,29)/b8-7+
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n/an/a 112n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052232
PNG
(CHEMBL3322718)
Show SMILES Cc1c(oc2ccccc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C23H21N3O3/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-6,9-11,17H,7-8,12-13H2,1H3,(H,24,25,27)/b9-6+
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Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052237
PNG
(CHEMBL3322724)
Show SMILES CC(=O)Nc1ccc(\C=C\C(=O)N2CC(C2)c2oc3ccccc3c2C)cn1
Show InChI InChI=1S/C22H21N3O3/c1-14-18-5-3-4-6-19(18)28-22(14)17-12-25(13-17)21(27)10-8-16-7-9-20(23-11-16)24-15(2)26/h3-11,17H,12-13H2,1-2H3,(H,23,24,26)/b10-8+
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Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052227
PNG
(CHEMBL3322710)
Show SMILES Cc1ccccc1OCC1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C22H23N3O3/c1-15-4-2-3-5-19(15)28-14-17-12-25(13-17)21(27)9-6-16-10-18-7-8-20(26)24-22(18)23-11-16/h2-6,9-11,17H,7-8,12-14H2,1H3,(H,23,24,26)/b9-6+
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Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052233
PNG
(CHEMBL3322720)
Show SMILES Cc1c(oc2ccc(Cl)cc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C23H20ClN3O3/c1-13-18-9-17(24)4-5-19(18)30-22(13)16-11-27(12-16)21(29)7-2-14-8-15-3-6-20(28)26-23(15)25-10-14/h2,4-5,7-10,16H,3,6,11-12H2,1H3,(H,25,26,28)/b7-2+
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Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052235
PNG
(CHEMBL3322722)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(C1)c1ccccn1
Show InChI InChI=1S/C19H18N4O2/c24-17-6-5-14-9-13(10-21-19(14)22-17)4-7-18(25)23-11-15(12-23)16-3-1-2-8-20-16/h1-4,7-10,15H,5-6,11-12H2,(H,21,22,24)/b7-4+
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Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052234
PNG
(CHEMBL3322721)
Show SMILES Cc1cc(nc2ccccc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C24H22N4O2/c1-15-10-21(26-20-5-3-2-4-19(15)20)18-13-28(14-18)23(30)9-6-16-11-17-7-8-22(29)27-24(17)25-12-16/h2-6,9-12,18H,7-8,13-14H2,1H3,(H,25,27,29)/b9-6+
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Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052223
PNG
(CHEMBL3322706)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(COc2ccccc2)C1
Show InChI InChI=1S/C21H21N3O3/c25-19-8-7-17-10-15(11-22-21(17)23-19)6-9-20(26)24-12-16(13-24)14-27-18-4-2-1-3-5-18/h1-6,9-11,16H,7-8,12-14H2,(H,22,23,25)/b9-6+
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n/an/a 265n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052242
PNG
(CHEMBL3322729)
Show SMILES Cc1c(oc2ccccc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CN(CCN3CCOCC3)Cc2c1
Show InChI InChI=1S/C29H33N5O4/c1-20-24-4-2-3-5-25(24)38-28(20)23-17-34(18-23)27(36)7-6-21-14-22-16-33(9-8-32-10-12-37-13-11-32)19-26(35)31-29(22)30-15-21/h2-7,14-15,23H,8-13,16-19H2,1H3,(H,30,31,35)/b7-6+
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n/an/a 289n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052243
PNG
(CHEMBL3322730)
Show SMILES Cc1c(oc2ccccc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCNc2c1
Show InChI InChI=1S/C23H22N4O3/c1-14-17-4-2-3-5-19(17)30-22(14)16-12-27(13-16)21(29)7-6-15-10-18-23(25-11-15)26-20(28)8-9-24-18/h2-7,10-11,16,24H,8-9,12-13H2,1H3,(H,25,26,28)/b7-6+
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n/an/a 316n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052226
PNG
(CHEMBL3322709)
Show SMILES Fc1ccc(OCC2CN(C2)C(=O)\C=C\c2cnc3NC(=O)CCc3c2)cc1
Show InChI InChI=1S/C21H20FN3O3/c22-17-3-5-18(6-4-17)28-13-15-11-25(12-15)20(27)8-1-14-9-16-2-7-19(26)24-21(16)23-10-14/h1,3-6,8-10,15H,2,7,11-13H2,(H,23,24,26)/b8-1+
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n/an/a 316n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052230
PNG
(CHEMBL3322716)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(C1)c1nc2ccccc2s1
Show InChI InChI=1S/C21H18N4O2S/c26-18-7-6-14-9-13(10-22-20(14)24-18)5-8-19(27)25-11-15(12-25)21-23-16-3-1-2-4-17(16)28-21/h1-5,8-10,15H,6-7,11-12H2,(H,22,24,26)/b8-5+
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n/an/a 373n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM133673
PNG
(US8846711, 17 | US9051321, 17)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(C1)OCc1ccccc1
Show InChI InChI=1S/C21H21N3O3/c25-19-8-7-17-10-16(11-22-21(17)23-19)6-9-20(26)24-12-18(13-24)27-14-15-4-2-1-3-5-15/h1-6,9-11,18H,7-8,12-14H2,(H,22,23,25)/b9-6+
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n/an/a 376n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052224
PNG
(CHEMBL3322707)
Show SMILES Fc1ccccc1OCC1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C21H20FN3O3/c22-17-3-1-2-4-18(17)28-13-15-11-25(12-15)20(27)8-5-14-9-16-6-7-19(26)24-21(16)23-10-14/h1-5,8-10,15H,6-7,11-13H2,(H,23,24,26)/b8-5+
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n/an/a 378n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052240
PNG
(CHEMBL3322727)
Show SMILES Cc1c(oc2ccccc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CNCc2c1
Show InChI InChI=1S/C23H22N4O3/c1-14-18-4-2-3-5-19(18)30-22(14)17-12-27(13-17)21(29)7-6-15-8-16-10-24-11-20(28)26-23(16)25-9-15/h2-9,17,24H,10-13H2,1H3,(H,25,26,28)/b7-6+
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n/an/a 384n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052225
PNG
(CHEMBL3322708)
Show SMILES Fc1cccc(OCC2CN(C2)C(=O)\C=C\c2cnc3NC(=O)CCc3c2)c1
Show InChI InChI=1S/C21H20FN3O3/c22-17-2-1-3-18(9-17)28-13-15-11-25(12-15)20(27)7-4-14-8-16-5-6-19(26)24-21(16)23-10-14/h1-4,7-10,15H,5-6,11-13H2,(H,23,24,26)/b7-4+
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n/an/a 438n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50052236
PNG
(CHEMBL3322723)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(C1)c1ccccc1
Show InChI InChI=1S/C20H19N3O2/c24-18-8-7-16-10-14(11-21-20(16)22-18)6-9-19(25)23-12-17(13-23)15-4-2-1-3-5-15/h1-6,9-11,17H,7-8,12-13H2,(H,21,22,24)/b9-6+
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n/an/a 488n/an/an/an/an/an/a



Aurigene Discovery Technologies Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry

Eur J Med Chem 84: 382-94 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.036
BindingDB Entry DOI: 10.7270/Q2CJ8G45
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI [9-251]


(Staphylococcus aureus)		BDBM50452511
PNG
(CHEMBL4204517)
Show SMILES COc1ccccc1C1CCN(C1)C(=O)Cc1ccccc1Cl
Show InChI InChI=1S/C19H20ClNO2/c1-23-18-9-5-3-7-16(18)15-10-11-21(13-15)19(22)12-14-6-2-4-8-17(14)20/h2-9,15H,10-13H2,1H3
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n/an/a 500n/an/an/an/an/an/a



Novalex Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins b...

Bioorg Med Chem 26: 65-76 (2018)


Article DOI: 10.1016/j.bmc.2017.11.018
BindingDB Entry DOI: 10.7270/Q2QF8WF7
More data for this
Ligand-Target Pair
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