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PubMed code 12109908

Compile data set for download or QSAR
Found 29 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)		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 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 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8721
PNG
((2E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-meth...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc(N)nc1
Show InChI InChI=1S/C18H19N5O/c1-22(17(24)8-7-13-10-20-18(19)21-11-13)12-15-9-14-5-3-4-6-16(14)23(15)2/h3-11H,12H2,1-2H3,(H2,19,20,21)/b8-7+
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n/an/a 2.20E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8720
PNG
((2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1ccc(N)nc1
Show InChI InChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+
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n/an/a 2.40E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Haemophilus influenzae)		BDBM8715
PNG
(1,4-Benzodiazepine deriv. 4 | N,4-Dimethyl-N-(1-me...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)c1ccc2NCC(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H24N4O2/c1-24-13-17-10-16(8-9-19(17)23-12-21(24)27)22(28)25(2)14-18-11-15-6-4-5-7-20(15)26(18)3/h4-11,23H,12-14H2,1-3H3
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n/an/a 2.50E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Haemophilus influenzae)		BDBM8718
PNG
(4-Amino-N-methyl-N-(1-methyl-1H-indol-2-ylmethyl)-...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)cc1
Show InChI InChI=1S/C18H19N3O/c1-20(18(22)13-7-9-15(19)10-8-13)12-16-11-14-5-3-4-6-17(14)21(16)2/h3-11H,12,19H2,1-2H3
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n/an/a 2.60E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Haemophilus influenzae)		BDBM8720
PNG
((2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1ccc(N)nc1
Show InChI InChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+
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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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Haemophilus influenzae)		BDBM8721
PNG
((2E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-meth...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc(N)nc1
Show InChI InChI=1S/C18H19N5O/c1-22(17(24)8-7-13-10-20-18(19)21-11-13)12-15-9-14-5-3-4-6-16(14)23(15)2/h3-11H,12H2,1-2H3,(H2,19,20,21)/b8-7+
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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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Haemophilus influenzae)		BDBM8716
PNG
(3-[(N-Acetyl-N-methylamino)methyl]-4-amino-N-methy...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)c(CN(C)C(C)=O)c1
Show InChI InChI=1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3
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n/an/a 4.70E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Haemophilus influenzae)		BDBM8713
PNG
((2R)-2-[(Carbomethoxy)methyl]-N,4-dimethyl-N-(1-me...)
Show SMILES COC(=O)C[C@H]1Nc2ccc(cc2CN(C)C1=O)C(=O)N(C)Cc1cc2ccccc2n1C |r|
Show InChI InChI=1S/C25H28N4O4/c1-27-14-18-11-17(9-10-20(18)26-21(25(27)32)13-23(30)33-4)24(31)28(2)15-19-12-16-7-5-6-8-22(16)29(19)3/h5-12,21,26H,13-15H2,1-4H3/t21-/m1/s1
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n/an/a 5.10E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8716
PNG
(3-[(N-Acetyl-N-methylamino)methyl]-4-amino-N-methy...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)c(CN(C)C(C)=O)c1
Show InChI InChI=1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3
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n/an/a 6.70E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Haemophilus influenzae)		BDBM8712
PNG
(1,4-Benzodiazepine deriv. 1 | methyl 2-(4-methyl-7...)
Show SMILES COC(=O)CC1Nc2ccc(cc2CN(C)C1=O)C(=O)N(C)Cc1cc2ccccc2n1C
Show InChI InChI=1S/C25H28N4O4/c1-27-14-18-11-17(9-10-20(18)26-21(25(27)32)13-23(30)33-4)24(31)28(2)15-19-12-16-7-5-6-8-22(16)29(19)3/h5-12,21,26H,13-15H2,1-4H3
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n/an/a 6.90E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Haemophilus influenzae)		BDBM8724
PNG
((2E)-3-(4-aminophenyl)-N-methyl-N-[(1-methyl-1H-in...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1ccc(N)cc1
Show InChI InChI=1S/C20H21N3O/c1-22(20(24)12-9-15-7-10-17(21)11-8-15)14-18-13-16-5-3-4-6-19(16)23(18)2/h3-13H,14,21H2,1-2H3/b12-9+
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n/an/a 9.00E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8713
PNG
((2R)-2-[(Carbomethoxy)methyl]-N,4-dimethyl-N-(1-me...)
Show SMILES COC(=O)C[C@H]1Nc2ccc(cc2CN(C)C1=O)C(=O)N(C)Cc1cc2ccccc2n1C |r|
Show InChI InChI=1S/C25H28N4O4/c1-27-14-18-11-17(9-10-20(18)26-21(25(27)32)13-23(30)33-4)24(31)28(2)15-19-12-16-7-5-6-8-22(16)29(19)3/h5-12,21,26H,13-15H2,1-4H3/t21-/m1/s1
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n/an/a 9.90E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8724
PNG
((2E)-3-(4-aminophenyl)-N-methyl-N-[(1-methyl-1H-in...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1ccc(N)cc1
Show InChI InChI=1S/C20H21N3O/c1-22(20(24)12-9-15-7-10-17(21)11-8-15)14-18-13-16-5-3-4-6-19(16)23(18)2/h3-13H,14,21H2,1-2H3/b12-9+
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n/an/a 1.12E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8725
PNG
((2E)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H19N3O/c1-21(19(23)10-9-15-6-5-11-20-13-15)14-17-12-16-7-3-4-8-18(16)22(17)2/h3-13H,14H2,1-2H3/b10-9+
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n/an/a 1.42E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Haemophilus influenzae)		BDBM8725
PNG
((2E)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H19N3O/c1-21(19(23)10-9-15-6-5-11-20-13-15)14-17-12-16-7-3-4-8-18(16)22(17)2/h3-13H,14H2,1-2H3/b10-9+
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n/an/a 1.52E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8718
PNG
(4-Amino-N-methyl-N-(1-methyl-1H-indol-2-ylmethyl)-...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)cc1
Show InChI InChI=1S/C18H19N3O/c1-20(18(22)13-7-9-15(19)10-8-13)12-16-11-14-5-3-4-6-17(14)21(16)2/h3-11H,12,19H2,1-2H3
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n/an/a 1.63E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8712
PNG
(1,4-Benzodiazepine deriv. 1 | methyl 2-(4-methyl-7...)
Show SMILES COC(=O)CC1Nc2ccc(cc2CN(C)C1=O)C(=O)N(C)Cc1cc2ccccc2n1C
Show InChI InChI=1S/C25H28N4O4/c1-27-14-18-11-17(9-10-20(18)26-21(25(27)32)13-23(30)33-4)24(31)28(2)15-19-12-16-7-5-6-8-22(16)29(19)3/h5-12,21,26H,13-15H2,1-4H3
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n/an/a 1.65E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Haemophilus influenzae)		BDBM8723
PNG
(6-Amino-N-methyl-N-(1-methyl-1H-indol-2-yl)nicotin...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)nc1
Show InChI InChI=1S/C17H18N4O/c1-20(17(22)13-7-8-16(18)19-10-13)11-14-9-12-5-3-4-6-15(12)21(14)2/h3-10H,11H2,1-2H3,(H2,18,19)
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n/an/a 1.92E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8715
PNG
(1,4-Benzodiazepine deriv. 4 | N,4-Dimethyl-N-(1-me...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)c1ccc2NCC(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H24N4O2/c1-24-13-17-10-16(8-9-19(17)23-12-21(24)27)22(28)25(2)14-18-11-15-6-4-5-7-20(15)26(18)3/h4-11,23H,12-14H2,1-3H3
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n/an/a 2.12E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8722
PNG
(3-(6-Aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-i...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)CCc1ccc(N)nc1
Show InChI InChI=1S/C19H22N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-7,9,11-12H,8,10,13H2,1-2H3,(H2,20,21)
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n/an/a 9.37E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Haemophilus influenzae)		BDBM8722
PNG
(3-(6-Aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-i...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)CCc1ccc(N)nc1
Show InChI InChI=1S/C19H22N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-7,9,11-12H,8,10,13H2,1-2H3,(H2,20,21)
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n/an/a 9.74E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8719
PNG
(N-Methyl-N-(1-methyl-1H-indol-2-ylmethyl)benzamide...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)c1ccccc1
Show InChI InChI=1S/C18H18N2O/c1-19(18(21)14-8-4-3-5-9-14)13-16-12-15-10-6-7-11-17(15)20(16)2/h3-12H,13H2,1-2H3
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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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Haemophilus influenzae)		BDBM8714
PNG
((2S)-2-[(Carbomethoxy)methyl]-N,4-dimethyl-N-(1-me...)
Show SMILES COC(=O)C[C@@H]1Nc2ccc(cc2CN(C)C1=O)C(=O)N(C)Cc1cc2ccccc2n1C |r|
Show InChI InChI=1S/C25H28N4O4/c1-27-14-18-11-17(9-10-20(18)26-21(25(27)32)13-23(30)33-4)24(31)28(2)15-19-12-16-7-5-6-8-22(16)29(19)3/h5-12,21,26H,13-15H2,1-4H3/t21-/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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8723
PNG
(6-Amino-N-methyl-N-(1-methyl-1H-indol-2-yl)nicotin...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)nc1
Show InChI InChI=1S/C17H18N4O/c1-20(17(22)13-7-8-16(18)19-10-13)11-14-9-12-5-3-4-6-15(12)21(14)2/h3-10H,11H2,1-2H3,(H2,18,19)
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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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Haemophilus influenzae)		BDBM8719
PNG
(N-Methyl-N-(1-methyl-1H-indol-2-ylmethyl)benzamide...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)c1ccccc1
Show InChI InChI=1S/C18H18N2O/c1-19(18(21)14-8-4-3-5-9-14)13-16-12-15-10-6-7-11-17(15)20(16)2/h3-12H,13H2,1-2H3
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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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8717
PNG
(3-[(N-Acetyl-N-methylamino)methyl]-N-methyl-N-(1-m...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)c1cccc(CN(C)C(C)=O)c1
Show InChI InChI=1S/C22H25N3O2/c1-16(26)23(2)14-17-8-7-10-19(12-17)22(27)24(3)15-20-13-18-9-5-6-11-21(18)25(20)4/h5-13H,14-15H2,1-4H3
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n/an/a 1.07E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Haemophilus influenzae)		BDBM8717
PNG
(3-[(N-Acetyl-N-methylamino)methyl]-N-methyl-N-(1-m...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)c1cccc(CN(C)C(C)=O)c1
Show InChI InChI=1S/C22H25N3O2/c1-16(26)23(2)14-17-8-7-10-19(12-17)22(27)24(3)15-20-13-18-9-5-6-11-21(18)25(20)4/h5-13H,14-15H2,1-4H3
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n/an/a 1.21E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8714
PNG
((2S)-2-[(Carbomethoxy)methyl]-N,4-dimethyl-N-(1-me...)
Show SMILES COC(=O)C[C@@H]1Nc2ccc(cc2CN(C)C1=O)C(=O)N(C)Cc1cc2ccccc2n1C |r|
Show InChI InChI=1S/C25H28N4O4/c1-27-14-18-11-17(9-10-20(18)26-21(25(27)32)13-23(30)33-4)24(31)28(2)15-19-12-16-7-5-6-8-22(16)29(19)3/h5-12,21,26H,13-15H2,1-4H3/t21-/m0/s1
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n/an/a 6.76E+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...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%