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PubMed code 11514139

Compile data set for download or QSAR
Found 41 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8744
PNG
(1-[(4-methylphenyl)methyl]-4-(thiophen-3-yl)-1H-im...)
Show SMILES Cc1ccc(Cn2cnc(c2)-c2ccsc2)cc1
Show InChI InChI=1S/C15H14N2S/c1-12-2-4-13(5-3-12)8-17-9-15(16-11-17)14-6-7-18-10-14/h2-7,9-11H,8H2,1H3
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n/an/a 250n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8739
PNG
(4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1H-...)
Show SMILES COc1ccc(cc1)-c1cn(Cc2ccc(C)cc2)cn1
Show InChI InChI=1S/C18H18N2O/c1-14-3-5-15(6-4-14)11-20-12-18(19-13-20)16-7-9-17(21-2)10-8-16/h3-10,12-13H,11H2,1-2H3
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n/an/a 360n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		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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n/an/a 430n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] 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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n/an/a 1.10E+3n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8749
PNG
(1-benzyl-4-(4-methoxyphenyl)-1H-imidazole | Disubs...)
Show SMILES COc1ccc(cc1)-c1cn(Cc2ccccc2)cn1
Show InChI InChI=1S/C17H16N2O/c1-20-16-9-7-15(8-10-16)17-12-19(13-18-17)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3
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n/an/a 1.13E+3n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8748
PNG
(1-[(4-phenylphenyl)methyl]-4-(thiophen-3-yl)-1H-im...)
Show SMILES C(c1ccc(cc1)-c1ccccc1)n1cnc(c1)-c1ccsc1
Show InChI InChI=1S/C20H16N2S/c1-2-4-17(5-3-1)18-8-6-16(7-9-18)12-22-13-20(21-15-22)19-10-11-23-14-19/h1-11,13-15H,12H2
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n/an/a 1.18E+3n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8738
PNG
(1-[(4-methylphenyl)methyl]-4-(thiophen-2-yl)-1H-im...)
Show SMILES Cc1ccc(Cn2cnc(c2)-c2cccs2)cc1
Show InChI InChI=1S/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3
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n/an/a 1.24E+3n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8742
PNG
(1-[(4-methoxyphenyl)methyl]-4-(thiophen-3-yl)-1H-i...)
Show SMILES COc1ccc(Cn2cnc(c2)-c2ccsc2)cc1
Show InChI InChI=1S/C15H14N2OS/c1-18-14-4-2-12(3-5-14)8-17-9-15(16-11-17)13-6-7-19-10-13/h2-7,9-11H,8H2,1H3
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n/an/a 1.90E+3n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8741
PNG
(4-{[4-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}anil...)
Show SMILES Nc1ccc(Cn2cnc(c2)-c2ccsc2)cc1
Show InChI InChI=1S/C14H13N3S/c15-13-3-1-11(2-4-13)7-17-8-14(16-10-17)12-5-6-18-9-12/h1-6,8-10H,7,15H2
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n/an/a 2.03E+3n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8739
PNG
(4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1H-...)
Show SMILES COc1ccc(cc1)-c1cn(Cc2ccc(C)cc2)cn1
Show InChI InChI=1S/C18H18N2O/c1-14-3-5-15(6-4-14)11-20-12-18(19-13-20)16-7-9-17(21-2)10-8-16/h3-10,12-13H,11H2,1-2H3
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n/an/a 3.92E+3n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8750
PNG
(4-(4-methoxyphenyl)-1-{[4-(trifluoromethyl)phenyl]...)
Show SMILES COc1ccc(cc1)-c1cn(Cc2ccc(cc2)C(F)(F)F)cn1
Show InChI InChI=1S/C18H15F3N2O/c1-24-16-8-4-14(5-9-16)17-11-23(12-22-17)10-13-2-6-15(7-3-13)18(19,20)21/h2-9,11-12H,10H2,1H3
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n/an/a 4.07E+3n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8746
PNG
(1-[(3-methylphenyl)methyl]-4-(thiophen-3-yl)-1H-im...)
Show SMILES Cc1cccc(Cn2cnc(c2)-c2ccsc2)c1
Show InChI InChI=1S/C15H14N2S/c1-12-3-2-4-13(7-12)8-17-9-15(16-11-17)14-5-6-18-10-14/h2-7,9-11H,8H2,1H3
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n/an/a 4.24E+3n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8741
PNG
(4-{[4-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}anil...)
Show SMILES Nc1ccc(Cn2cnc(c2)-c2ccsc2)cc1
Show InChI InChI=1S/C14H13N3S/c15-13-3-1-11(2-4-13)7-17-8-14(16-10-17)12-5-6-18-9-12/h1-6,8-10H,7,15H2
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n/an/a 5.14E+3n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8749
PNG
(1-benzyl-4-(4-methoxyphenyl)-1H-imidazole | Disubs...)
Show SMILES COc1ccc(cc1)-c1cn(Cc2ccccc2)cn1
Show InChI InChI=1S/C17H16N2O/c1-20-16-9-7-15(8-10-16)17-12-19(13-18-17)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3
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n/an/a 5.28E+3n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8744
PNG
(1-[(4-methylphenyl)methyl]-4-(thiophen-3-yl)-1H-im...)
Show SMILES Cc1ccc(Cn2cnc(c2)-c2ccsc2)cc1
Show InChI InChI=1S/C15H14N2S/c1-12-2-4-13(5-3-12)8-17-9-15(16-11-17)14-6-7-18-10-14/h2-7,9-11H,8H2,1H3
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n/an/a 6.44E+3n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8748
PNG
(1-[(4-phenylphenyl)methyl]-4-(thiophen-3-yl)-1H-im...)
Show SMILES C(c1ccc(cc1)-c1ccccc1)n1cnc(c1)-c1ccsc1
Show InChI InChI=1S/C20H16N2S/c1-2-4-17(5-3-1)18-8-6-16(7-9-18)12-22-13-20(21-15-22)19-10-11-23-14-19/h1-11,13-15H,12H2
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n/an/a 7.66E+3n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8742
PNG
(1-[(4-methoxyphenyl)methyl]-4-(thiophen-3-yl)-1H-i...)
Show SMILES COc1ccc(Cn2cnc(c2)-c2ccsc2)cc1
Show InChI InChI=1S/C15H14N2OS/c1-18-14-4-2-12(3-5-14)8-17-9-15(16-11-17)13-6-7-19-10-13/h2-7,9-11H,8H2,1H3
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n/an/a 9.40E+3n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8752
PNG
(4-(2,3-dichlorophenyl)-1-[(4-methylphenyl)methyl]-...)
Show SMILES Cc1ccc(Cn2cnc(c2)-c2cccc(Cl)c2Cl)cc1
Show InChI InChI=1S/C17H14Cl2N2/c1-12-5-7-13(8-6-12)9-21-10-16(20-11-21)14-3-2-4-15(18)17(14)19/h2-8,10-11H,9H2,1H3
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n/an/a>1.00E+4n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8746
PNG
(1-[(3-methylphenyl)methyl]-4-(thiophen-3-yl)-1H-im...)
Show SMILES Cc1cccc(Cn2cnc(c2)-c2ccsc2)c1
Show InChI InChI=1S/C15H14N2S/c1-12-3-2-4-13(7-12)8-17-9-15(16-11-17)14-5-6-18-10-14/h2-7,9-11H,8H2,1H3
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n/an/a 1.22E+4n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8738
PNG
(1-[(4-methylphenyl)methyl]-4-(thiophen-2-yl)-1H-im...)
Show SMILES Cc1ccc(Cn2cnc(c2)-c2cccs2)cc1
Show InChI InChI=1S/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3
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n/an/a 1.37E+4n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8740
PNG
(1-[(3-nitrophenyl)methyl]-4-(thiophen-3-yl)-1H-imi...)
Show SMILES O=N(=O)c1cccc(Cn2cnc(c2)-c2ccsc2)c1
Show InChI InChI=1S/C14H11N3O2S/c18-17(19)13-3-1-2-11(6-13)7-16-8-14(15-10-16)12-4-5-20-9-12/h1-6,8-10H,7H2
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n/an/a 1.47E+4n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8740
PNG
(1-[(3-nitrophenyl)methyl]-4-(thiophen-3-yl)-1H-imi...)
Show SMILES O=N(=O)c1cccc(Cn2cnc(c2)-c2ccsc2)c1
Show InChI InChI=1S/C14H11N3O2S/c18-17(19)13-3-1-2-11(6-13)7-16-8-14(15-10-16)12-4-5-20-9-12/h1-6,8-10H,7H2
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n/an/a 2.69E+4n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8750
PNG
(4-(4-methoxyphenyl)-1-{[4-(trifluoromethyl)phenyl]...)
Show SMILES COc1ccc(cc1)-c1cn(Cc2ccc(cc2)C(F)(F)F)cn1
Show InChI InChI=1S/C18H15F3N2O/c1-24-16-8-4-14(5-9-16)17-11-23(12-22-17)10-13-2-6-15(7-3-13)18(19,20)21/h2-9,11-12H,10H2,1H3
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n/an/a 2.83E+4n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8747
PNG
(1-[(2-methylphenyl)methyl]-4-(thiophen-3-yl)-1H-im...)
Show SMILES Cc1ccccc1Cn1cnc(c1)-c1ccsc1
Show InChI InChI=1S/C15H14N2S/c1-12-4-2-3-5-13(12)8-17-9-15(16-11-17)14-6-7-18-10-14/h2-7,9-11H,8H2,1H3
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n/an/a 3.65E+4n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8758
PNG
(5-[(4-methylphenyl)methyl]-3-(thiophen-3-yl)-1,2,4...)
Show SMILES Cc1ccc(Cc2nc(no2)-c2ccsc2)cc1
Show InChI InChI=1S/C14H12N2OS/c1-10-2-4-11(5-3-10)8-13-15-14(16-17-13)12-6-7-18-9-12/h2-7,9H,8H2,1H3
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n/an/a 5.07E+4n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8756
PNG
(3-[(4-methylphenyl)methyl]-5-(thiophen-3-yl)-1,2,4...)
Show SMILES Cc1ccc(Cc2noc(n2)-c2ccsc2)cc1
Show InChI InChI=1S/C14H12N2OS/c1-10-2-4-11(5-3-10)8-13-15-14(17-16-13)12-6-7-18-9-12/h2-7,9H,8H2,1H3
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n/an/a 5.10E+4n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8747
PNG
(1-[(2-methylphenyl)methyl]-4-(thiophen-3-yl)-1H-im...)
Show SMILES Cc1ccccc1Cn1cnc(c1)-c1ccsc1
Show InChI InChI=1S/C15H14N2S/c1-12-4-2-3-5-13(12)8-17-9-15(16-11-17)14-6-7-18-10-14/h2-7,9-11H,8H2,1H3
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n/an/a 6.54E+4n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8753
PNG
(5-(4-methoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-...)
Show SMILES COc1ccc(cc1)-c1c[nH]c(Cc2ccc(C)cc2)n1
Show InChI InChI=1S/C18H18N2O/c1-13-3-5-14(6-4-13)11-18-19-12-17(20-18)15-7-9-16(21-2)10-8-15/h3-10,12H,11H2,1-2H3,(H,19,20)
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n/an/a 6.62E+4n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8756
PNG
(3-[(4-methylphenyl)methyl]-5-(thiophen-3-yl)-1,2,4...)
Show SMILES Cc1ccc(Cc2noc(n2)-c2ccsc2)cc1
Show InChI InChI=1S/C14H12N2OS/c1-10-2-4-11(5-3-10)8-13-15-14(17-16-13)12-6-7-18-9-12/h2-7,9H,8H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8753
PNG
(5-(4-methoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-...)
Show SMILES COc1ccc(cc1)-c1c[nH]c(Cc2ccc(C)cc2)n1
Show InChI InChI=1S/C18H18N2O/c1-13-3-5-14(6-4-13)11-18-19-12-17(20-18)15-7-9-16(21-2)10-8-15/h3-10,12H,11H2,1-2H3,(H,19,20)
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n/an/a>1.00E+5n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8757
PNG
((4R)-4-benzyl-2-(thiophen-3-yl)-4,5-dihydro-1,3-ox...)
Show SMILES C([C@@H]1COC(=N1)c1ccsc1)c1ccccc1 |r,c:4|
Show InChI InChI=1S/C14H13NOS/c1-2-4-11(5-3-1)8-13-9-16-14(15-13)12-6-7-17-10-12/h1-7,10,13H,8-9H2/t13-/m1/s1
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n/an/a>1.00E+5n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8758
PNG
(5-[(4-methylphenyl)methyl]-3-(thiophen-3-yl)-1,2,4...)
Show SMILES Cc1ccc(Cc2nc(no2)-c2ccsc2)cc1
Show InChI InChI=1S/C14H12N2OS/c1-10-2-4-11(5-3-10)8-13-15-14(16-17-13)12-6-7-18-9-12/h2-7,9H,8H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8755
PNG
(4-[(4-methylphenyl)methyl]-2-(thiophen-3-yl)-1,3-o...)
Show SMILES Cc1ccc(Cc2coc(n2)-c2ccsc2)cc1
Show InChI InChI=1S/C15H13NOS/c1-11-2-4-12(5-3-11)8-14-9-17-15(16-14)13-6-7-18-10-13/h2-7,9-10H,8H2,1H3
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n/an/a>1.00E+5n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8751
PNG
(1-benzyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1cn(Cc2ccccc2)cn1
Show InChI InChI=1S/C17H13F3N2/c18-17(19,20)15-8-6-14(7-9-15)16-11-22(12-21-16)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2
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n/an/a>1.00E+5n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8754
PNG
((4S)-4-benzyl-2-(thiophen-3-yl)-4,5-dihydro-1,3-ox...)
Show SMILES C([C@H]1COC(=N1)c1ccsc1)c1ccccc1 |r,c:4|
Show InChI InChI=1S/C14H13NOS/c1-2-4-11(5-3-1)8-13-9-16-14(15-13)12-6-7-17-10-12/h1-7,10,13H,8-9H2/t13-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8745
PNG
(1-methyl-4-(thiophen-3-yl)-1H-imidazole | Disubsti...)
Show SMILES Cn1cnc(c1)-c1ccsc1
Show InChI InChI=1S/C8H8N2S/c1-10-4-8(9-6-10)7-2-3-11-5-7/h2-6H,1H3
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n/an/a>1.00E+5n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8755
PNG
(4-[(4-methylphenyl)methyl]-2-(thiophen-3-yl)-1,3-o...)
Show SMILES Cc1ccc(Cc2coc(n2)-c2ccsc2)cc1
Show InChI InChI=1S/C15H13NOS/c1-11-2-4-12(5-3-11)8-14-9-17-15(16-14)13-6-7-18-10-13/h2-7,9-10H,8H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8743
PNG
(3-{[4-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}benz...)
Show SMILES OC(=O)c1cccc(Cn2cnc(c2)-c2ccsc2)c1
Show InChI InChI=1S/C15H12N2O2S/c18-15(19)12-3-1-2-11(6-12)7-17-8-14(16-10-17)13-4-5-20-9-13/h1-6,8-10H,7H2,(H,18,19)
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n/an/a>1.00E+5n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8743
PNG
(3-{[4-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}benz...)
Show SMILES OC(=O)c1cccc(Cn2cnc(c2)-c2ccsc2)c1
Show InChI InChI=1S/C15H12N2O2S/c18-15(19)12-3-1-2-11(6-12)7-17-8-14(16-10-17)13-4-5-20-9-13/h1-6,8-10H,7H2,(H,18,19)
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n/an/a>1.00E+5n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8757
PNG
((4R)-4-benzyl-2-(thiophen-3-yl)-4,5-dihydro-1,3-ox...)
Show SMILES C([C@@H]1COC(=N1)c1ccsc1)c1ccccc1 |r,c:4|
Show InChI InChI=1S/C14H13NOS/c1-2-4-11(5-3-1)8-13-9-16-14(15-13)12-6-7-17-10-12/h1-7,10,13H,8-9H2/t13-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8754
PNG
((4S)-4-benzyl-2-(thiophen-3-yl)-4,5-dihydro-1,3-ox...)
Show SMILES C([C@H]1COC(=N1)c1ccsc1)c1ccccc1 |r,c:4|
Show InChI InChI=1S/C14H13NOS/c1-2-4-11(5-3-1)8-13-9-16-14(15-13)12-6-7-17-10-12/h1-7,10,13H,8-9H2/t13-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%