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Compile Data Set for Download or QSAR

Found 86 hits of ic50 for UniProtKB: P0AEK4   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8735
PNG
((2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-meth...)
Show SMILES CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C23H24N4O2/c1-15-19(18-6-4-5-7-20(18)27(15)3)14-26(2)22(29)11-8-16-12-17-9-10-21(28)25-23(17)24-13-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,25,28)/b11-8+
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n/an/a 30n/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...


J Med Chem 46: 1627-35 (2003)


Article DOI: 10.1021/jm0204035
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8734
PNG
((2E)-N-methyl-N-[(2-methyl-1H-indol-3-yl)methyl]-3...)
Show SMILES CN(Cc1c(C)[nH]c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C22H22N4O2/c1-14-18(17-5-3-4-6-19(17)24-14)13-26(2)21(28)10-7-15-11-16-8-9-20(27)25-22(16)23-12-15/h3-7,10-12,24H,8-9,13H2,1-2H3,(H,23,25,27)/b10-7+
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n/an/a<60n/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...


J Med Chem 46: 1627-35 (2003)


Article DOI: 10.1021/jm0204035
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8733
PNG
((2E)-N-methyl-N-[(1-methyl-1H-indol-3-yl)methyl]-3...)
Show SMILES CN(Cc1cn(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+
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n/an/a 70n/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...


J Med Chem 46: 1627-35 (2003)


Article DOI: 10.1021/jm0204035
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8736
PNG
((2E)-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naph...)
Show SMILES CN(Cc1c(C)n(C)c2c(C)cccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C24H26N4O2/c1-15-6-5-7-19-20(16(2)28(4)23(15)19)14-27(3)22(30)11-8-17-12-18-9-10-21(29)26-24(18)25-13-17/h5-8,11-13H,9-10,14H2,1-4H3,(H,25,26,29)/b11-8+
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n/an/a<70n/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...


J Med Chem 46: 1627-35 (2003)


Article DOI: 10.1021/jm0204035
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (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/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...


J Med Chem 46: 1627-35 (2003)


Article DOI: 10.1021/jm0204035
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (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: 10.1021/jm070645a
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (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 900n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli enoyl-ACP reductase FabI


Bioorg Med Chem 15: 7325-36 (2007)


Article DOI: 10.1016/j.bmc.2007.08.050
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (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: 10.1021/jm070645a
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8775
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 19 | 4-({2-...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H22N2O2/c28-20-12-10-18(11-13-20)16-27-23-9-5-4-8-21(23)22-14-15-26(17-24(22)27)25(29)19-6-2-1-3-7-19/h1-13,28H,14-17H2
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n/an/a 2.70E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8789
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 33 | 2-chlo...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(O)c(Cl)c2)cc1
Show InChI InChI=1S/C25H21ClN2O3/c26-21-13-17(7-10-24(21)30)25(31)27-12-11-20-19-3-1-2-4-22(19)28(23(20)15-27)14-16-5-8-18(29)9-6-16/h1-10,13,29-30H,11-12,14-15H2
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n/an/a 3.40E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (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: 10.1021/jm070645a
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8781
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 25 | 4-({2-...)
Show SMILES Nc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccc(O)cc1)c1ccccc21
Show InChI InChI=1S/C25H23N3O2/c26-19-9-7-18(8-10-19)25(30)27-14-13-22-21-3-1-2-4-23(21)28(24(22)16-27)15-17-5-11-20(29)12-6-17/h1-12,29H,13-16,26H2
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n/an/a 4.00E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8767
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 3 | 4-({9-[(...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2
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n/an/a 4.20E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8769
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 13 | 4-({9-[...)
Show SMILES Oc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccc(F)cc1)c1ccccc21
Show InChI InChI=1S/C25H21FN2O2/c26-19-9-5-17(6-10-19)15-28-23-4-2-1-3-21(23)22-13-14-27(16-24(22)28)25(30)18-7-11-20(29)12-8-18/h1-12,29H,13-16H2
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n/an/a 4.20E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8783
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 27 | 2-({9-...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccccc2O)cc1
Show InChI InChI=1S/C25H22N2O3/c28-18-11-9-17(10-12-18)15-27-22-7-3-1-5-19(22)20-13-14-26(16-23(20)27)25(30)21-6-2-4-8-24(21)29/h1-12,28-29H,13-16H2
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n/an/a 4.30E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8788
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 32 | 4-({9-...)
Show SMILES Cc1cc(ccc1O)C(=O)N1CCc2c(C1)n(Cc1ccc(O)cc1)c1ccccc21
Show InChI InChI=1S/C26H24N2O3/c1-17-14-19(8-11-25(17)30)26(31)27-13-12-22-21-4-2-3-5-23(21)28(24(22)16-27)15-18-6-9-20(29)10-7-18/h2-11,14,29-30H,12-13,15-16H2,1H3
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n/an/a 4.40E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8770
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 14 | 4-({9-[...)
Show SMILES CS(=O)(=O)c1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C26H24N2O4S/c1-33(31,32)21-12-6-18(7-13-21)16-28-24-5-3-2-4-22(24)23-14-15-27(17-25(23)28)26(30)19-8-10-20(29)11-9-19/h2-13,29H,14-17H2,1H3
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n/an/a 4.50E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (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: 10.1021/jm070645a
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8776
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 20 | 4-({2-...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccc(O)cc1)c1ccccc21
Show InChI InChI=1S/C26H24N2O2/c1-18-6-10-20(11-7-18)26(30)27-15-14-23-22-4-2-3-5-24(22)28(25(23)17-27)16-19-8-12-21(29)13-9-19/h2-13,29H,14-17H2,1H3
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n/an/a 5.20E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (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: 10.1021/jm070645a
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8787
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 31 | 5-chlo...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(Cl)cc2O)cc1
Show InChI InChI=1S/C25H21ClN2O3/c26-17-7-10-21(24(30)13-17)25(31)27-12-11-20-19-3-1-2-4-22(19)28(23(20)15-27)14-16-5-8-18(29)9-6-16/h1-10,13,29-30H,11-12,14-15H2
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n/an/a 6.10E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (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: 10.1021/jm070645a
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8786
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 30 | 2-({9-...)
Show SMILES Cc1ccc(C(=O)N2CCc3c(C2)n(Cc2ccc(O)cc2)c2ccccc32)c(O)c1
Show InChI InChI=1S/C26H24N2O3/c1-17-6-11-22(25(30)14-17)26(31)27-13-12-21-20-4-2-3-5-23(20)28(24(21)16-27)15-18-7-9-19(29)10-8-18/h2-11,14,29-30H,12-13,15-16H2,1H3
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n/an/a 8.20E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8766
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 11 | 4-({9-[...)
Show SMILES Oc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1cccc(O)c1)c1ccccc21
Show InChI InChI=1S/C25H22N2O3/c28-19-10-8-18(9-11-19)25(30)26-13-12-22-21-6-1-2-7-23(21)27(24(22)16-26)15-17-4-3-5-20(29)14-17/h1-11,14,28-29H,12-13,15-16H2
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n/an/a 8.80E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (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: 10.1021/jm070645a
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8790
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 34 | 2,4-di...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2cc(Cl)cc(Cl)c2O)cc1
Show InChI InChI=1S/C25H20Cl2N2O3/c26-16-11-20(24(31)21(27)12-16)25(32)28-10-9-19-18-3-1-2-4-22(18)29(23(19)14-28)13-15-5-7-17(30)8-6-15/h1-8,11-12,30-31H,9-10,13-14H2
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n/an/a 9.90E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM50153015
PNG
((-)-Epicatechin-3-gallate | (-)-epicatechin 3-O-ga...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ENR


J Med Chem 50: 765-75 (2007)


Article DOI: 10.1021/jm061154d
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8762
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 7 | 4-({9-me...)
Show SMILES Cn1c2CN(CCc2c2ccccc12)C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C19H18N2O2/c1-20-17-5-3-2-4-15(17)16-10-11-21(12-18(16)20)19(23)13-6-8-14(22)9-7-13/h2-9,22H,10-12H2,1H3
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n/an/a 1.10E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (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: 10.1021/jm070645a
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (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: 10.1021/jm070645a
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ENR


J Med Chem 50: 765-75 (2007)


Article DOI: 10.1021/jm061154d
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8778
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 22 | 4-({2-...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C25H21ClN2O2/c26-19-9-7-18(8-10-19)25(30)27-14-13-22-21-3-1-2-4-23(21)28(24(22)16-27)15-17-5-11-20(29)12-6-17/h1-12,29H,13-16H2
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n/an/a 1.68E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8761
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 6 | 4-{1H,2H...)
Show SMILES Oc1ccc(cc1)C(=O)N1CCc2c(C1)[nH]c1ccccc21
Show InChI InChI=1S/C18H16N2O2/c21-13-7-5-12(6-8-13)18(22)20-10-9-15-14-3-1-2-4-16(14)19-17(15)11-20/h1-8,19,21H,9-11H2
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n/an/a 1.80E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 2.00E+4n/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ENR


J Med Chem 50: 765-75 (2007)


Article DOI: 10.1021/jm061154d
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8768
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 12 | 4-({9-[...)
Show SMILES Nc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C25H23N3O2/c26-19-9-5-17(6-10-19)15-28-23-4-2-1-3-21(23)22-13-14-27(16-24(22)28)25(30)18-7-11-20(29)12-8-18/h1-12,29H,13-16,26H2
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n/an/a 2.14E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8791
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 35 | 4-({9-...)
Show SMILES Cc1cc(cc(C)c1O)C(=O)N1CCc2c(C1)n(Cc1ccc(O)cc1)c1ccccc21
Show InChI InChI=1S/C27H26N2O3/c1-17-13-20(14-18(2)26(17)31)27(32)28-12-11-23-22-5-3-4-6-24(22)29(25(23)16-28)15-19-7-9-21(30)10-8-19/h3-10,13-14,30-31H,11-12,15-16H2,1-2H3
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n/an/a 2.30E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8764
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 9 | methyl 5...)
Show SMILES COC(=O)CCCCn1c2CN(CCc2c2ccccc12)C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C24H26N2O4/c1-30-23(28)8-4-5-14-26-21-7-3-2-6-19(21)20-13-15-25(16-22(20)26)24(29)17-9-11-18(27)12-10-17/h2-3,6-7,9-12,27H,4-5,8,13-16H2,1H3
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n/an/a 2.68E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (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: 10.1021/jm070645a
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM8765
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 10 | 4-({9-b...)
Show SMILES Oc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccccc1)c1ccccc21
Show InChI InChI=1S/C25H22N2O2/c28-20-12-10-19(11-13-20)25(29)26-15-14-22-21-8-4-5-9-23(21)27(24(22)17-26)16-18-6-2-1-3-7-18/h1-13,28H,14-17H2
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n/an/a 2.70E+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: 2241-4 (2001)


Article DOI: 10.1021/jm701265n
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (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: 10.1021/jm070645a
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM50042949
PNG
((E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl...)
Show SMILES Oc1ccc(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1
Show InChI InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
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n/an/a 3.00E+4n/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli ENR


J Med Chem 50: 765-75 (2007)


Article DOI: 10.1021/jm061154d
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM50216887
PNG
(1-((1H-benzo[d]imidazol-2-yl)methyl)-3-(5-methoxyb...)
Show SMILES COc1ccc2sc(NC(=O)NCc3nc4ccccc4[nH]3)nc2c1
Show InChI InChI=1S/C17H15N5O2S/c1-24-10-6-7-14-13(8-10)21-17(25-14)22-16(23)18-9-15-19-11-4-2-3-5-12(11)20-15/h2-8H,9H2,1H3,(H,19,20)(H2,18,21,22,23)
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n/an/a>3.20E+4n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli enoyl-ACP reductase FabI


Bioorg Med Chem 15: 7325-36 (2007)


Article DOI: 10.1016/j.bmc.2007.08.050
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM50223365
PNG
(1-((1H-benzo[d]imidazol-2-yl)methyl)-3-(6-methylbe...)
Show SMILES Cc1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1
Show InChI InChI=1S/C17H15N5OS/c1-10-6-7-13-14(8-10)24-17(21-13)22-16(23)18-9-15-19-11-4-2-3-5-12(11)20-15/h2-8H,9H2,1H3,(H,19,20)(H2,18,21,22,23)
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n/an/a>3.20E+4n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli enoyl-ACP reductase FabI


Bioorg Med Chem 15: 7325-36 (2007)


Article DOI: 10.1016/j.bmc.2007.08.050
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM50223354
PNG
(1-(2-(1H-imidazol-4-yl)ethyl)-3-(6-(methylsulfonyl...)
Show SMILES CS(=O)(=O)c1ccc2nc(NC(=O)NCCc3cnc[nH]3)sc2c1
Show InChI InChI=1S/C14H15N5O3S2/c1-24(21,22)10-2-3-11-12(6-10)23-14(18-11)19-13(20)16-5-4-9-7-15-8-17-9/h2-3,6-8H,4-5H2,1H3,(H,15,17)(H2,16,18,19,20)
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n/an/a>3.20E+4n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli enoyl-ACP reductase FabI


Bioorg Med Chem 15: 7325-36 (2007)


Article DOI: 10.1016/j.bmc.2007.08.050
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM50223366
PNG
(1-((4-phenyl-1H-imidazol-2-yl)methyl)-3-(4-phenylt...)
Show SMILES O=C(NCc1nc(c[nH]1)-c1ccccc1)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C20H17N5OS/c26-19(25-20-24-17(13-27-20)15-9-5-2-6-10-15)22-12-18-21-11-16(23-18)14-7-3-1-4-8-14/h1-11,13H,12H2,(H,21,23)(H2,22,24,25,26)
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n/an/a>3.20E+4n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli enoyl-ACP reductase FabI


Bioorg Med Chem 15: 7325-36 (2007)


Article DOI: 10.1016/j.bmc.2007.08.050
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM50216894
PNG
(1-((1H-benzo[d]imidazol-2-yl)methyl)-3-(6-methoxyb...)
Show SMILES COc1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1
Show InChI InChI=1S/C17H15N5O2S/c1-24-10-6-7-13-14(8-10)25-17(21-13)22-16(23)18-9-15-19-11-4-2-3-5-12(11)20-15/h2-8H,9H2,1H3,(H,19,20)(H2,18,21,22,23)
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n/an/a>3.20E+4n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli enoyl-ACP reductase FabI


Bioorg Med Chem 15: 7325-36 (2007)


Article DOI: 10.1016/j.bmc.2007.08.050
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM50223357
PNG
(1-((4-phenyl-1H-imidazol-2-yl)methyl)-3-(5-phenylt...)
Show SMILES O=C(NCc1nc(c[nH]1)-c1ccccc1)Nc1ncc(s1)-c1ccccc1
Show InChI InChI=1S/C20H17N5OS/c26-19(25-20-23-12-17(27-20)15-9-5-2-6-10-15)22-13-18-21-11-16(24-18)14-7-3-1-4-8-14/h1-12H,13H2,(H,21,24)(H2,22,23,25,26)
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n/an/a>3.20E+4n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli enoyl-ACP reductase FabI


Bioorg Med Chem 15: 7325-36 (2007)


Article DOI: 10.1016/j.bmc.2007.08.050
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM50219763
PNG
(1-((4-(4-bromophenyl)-1H-imidazol-2-yl)methyl)-3-(...)
Show SMILES Brc1ccc(cc1)-c1c[nH]c(CNC(=O)Nc2ncc(Sc3ccccn3)s2)n1
Show InChI InChI=1S/C19H15BrN6OS2/c20-13-6-4-12(5-7-13)14-9-22-15(25-14)10-23-18(27)26-19-24-11-17(29-19)28-16-3-1-2-8-21-16/h1-9,11H,10H2,(H,22,25)(H2,23,24,26,27)
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n/an/a>3.20E+4n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli enoyl-ACP reductase FabI


Bioorg Med Chem 15: 7325-36 (2007)


Article DOI: 10.1016/j.bmc.2007.08.050
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Escherichia coli)
BDBM50223363
PNG
(4-(2-(3-((4-phenyl-1H-imidazol-2-yl)methyl)ureido)...)
Show SMILES OC(=O)c1ccc(Sc2cnc(NC(=O)NCc3nc(c[nH]3)-c3ccccc3)s2)cc1
Show InChI InChI=1S/C21H17N5O3S2/c27-19(28)14-6-8-15(9-7-14)30-18-12-24-21(31-18)26-20(29)23-11-17-22-10-16(25-17)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,22,25)(H,27,28)(H2,23,24,26,29)
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n/an/a>3.20E+4n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli enoyl-ACP reductase FabI


Bioorg Med Chem 15: 7325-36 (2007)


Article DOI: 10.1016/j.bmc.2007.08.050
More data for this
Ligand-Target Pair
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