Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'floquet' and Initial = 's'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399411 (CHEMBL2178304 | PT405) Show SMILES CCc1cc(O)c(Oc2ccccc2F)cc1F Show InChI InChI=1S/C14H12F2O2/c1-2-9-7-12(17)14(8-11(9)16)18-13-6-4-3-5-10(13)15/h3-8,17H,2H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399407 (CHEMBL2178284 | MUT056399) Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(N)=O)cc1F Show InChI InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399400 (CHEMBL2178291) Show SMILES CCc1cc(O)c(Oc2cccnc2F)cc1F Show InChI InChI=1S/C13H11F2NO2/c1-2-8-6-10(17)12(7-9(8)14)18-11-4-3-5-16-13(11)15/h3-7,17H,2H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399404 (CHEMBL2178287 | US8623865, 1) Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(=O)N2CCNC(=O)C2)cc1F Show InChI InChI=1S/C19H18F2N2O4/c1-2-11-8-15(24)17(9-13(11)20)27-16-4-3-12(7-14(16)21)19(26)23-6-5-22-18(25)10-23/h3-4,7-9,24H,2,5-6,10H2,1H3,(H,22,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399405 (CHEMBL2178286 | US8623865, 2) Show SMILES CCc1ccc(Oc2ccc(cc2F)C(=O)N2CCNC(=O)C2)c(O)c1 Show InChI InChI=1S/C19H19FN2O4/c1-2-12-3-5-17(15(23)9-12)26-16-6-4-13(10-14(16)20)19(25)22-8-7-21-18(24)11-22/h3-6,9-10,23H,2,7-8,11H2,1H3,(H,21,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399410 (CHEMBL2178305) Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C#N)cc1F Show InChI InChI=1S/C15H11F2NO2/c1-2-10-6-13(19)15(7-11(10)16)20-14-4-3-9(8-18)5-12(14)17/h3-7,19H,2H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399412 (CHEMBL2178303 | PT411) Show SMILES CCc1cc(O)c(Oc2ccccc2)cc1F Show InChI InChI=1S/C14H13FO2/c1-2-10-8-13(16)14(9-12(10)15)17-11-6-4-3-5-7-11/h3-9,16H,2H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399409 (CHEMBL2178282) Show SMILES CCc1ccc(Oc2ccc(cc2)C(=O)CCCO)c(O)c1 Show InChI InChI=1S/C18H20O4/c1-2-13-5-10-18(17(21)12-13)22-15-8-6-14(7-9-15)16(20)4-3-11-19/h5-10,12,19,21H,2-4,11H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399402 (CHEMBL2178289) Show SMILES CCc1cc(O)c(Oc2cccnc2N)cc1F Show InChI InChI=1S/C13H13FN2O2/c1-2-8-6-10(17)12(7-9(8)14)18-11-4-3-5-16-13(11)15/h3-7,17H,2H2,1H3,(H2,15,16)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM8726 (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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399406 (CHEMBL2178285) Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(=O)NC)cc1F Show InChI InChI=1S/C16H15F2NO3/c1-3-9-7-13(20)15(8-11(9)17)22-14-5-4-10(6-12(14)18)16(21)19-2/h4-8,20H,3H2,1-2H3,(H,19,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399403 (CHEMBL2178288) Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(O)=O)cc1F Show InChI InChI=1S/C15H12F2O4/c1-2-8-6-12(18)14(7-10(8)16)21-13-4-3-9(15(19)20)5-11(13)17/h3-7,18H,2H2,1H3,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399408 (CHEMBL2178283) Show SMILES CCc1cc(OC)c(Oc2ccc(cc2F)C(N)=O)cc1F Show InChI InChI=1S/C16H15F2NO3/c1-3-9-7-14(21-2)15(8-11(9)17)22-13-5-4-10(16(19)20)6-12(13)18/h4-8H,3H2,1-2H3,(H2,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
Ribokinase (Escherichia coli (strain K12))	BDBM50255788 (((1,3-Benzothiazol-2-ylmethyl){[4-methyl-2-(2-naph...) Show SMILES Cc1nc(sc1C(=O)N(CC(O)=O)Cc1nc2ccccc2s1)-c1ccc2ccccc2c1 Show InChI InChI=1S/C25H19N3O3S2/c1-15-23(33-24(26-15)18-11-10-16-6-2-3-7-17(16)12-18)25(31)28(14-22(29)30)13-21-27-19-8-4-5-9-20(19)32-21/h2-12H,13-14H2,1H3,(H,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
MUTABILIS SA Curated by ChEMBL					Assay Description Inhibition of Escherichia coli K12 MG1655 ribokinase by luminescent assay				Bioorg Med Chem 17: 1276-89 (2009) Article DOI: 10.1016/j.bmc.2008.12.021 BindingDB Entry DOI: 10.7270/Q2MP5341
					More data for this Ligand-Target Pair
Ribokinase (Escherichia coli (strain K12))	BDBM50255846 (((1,3-Benzothiazol-2-ylmethyl){[2-(1H-indol-5-yl)-...) Show SMILES Cc1nc(sc1C(=O)N(CC(O)=O)Cc1nc2ccccc2s1)-c1ccc2[nH]ccc2c1 Show InChI InChI=1S/C23H18N4O3S2/c1-13-21(32-22(25-13)15-6-7-16-14(10-15)8-9-24-16)23(30)27(12-20(28)29)11-19-26-17-4-2-3-5-18(17)31-19/h2-10,24H,11-12H2,1H3,(H,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
MUTABILIS SA Curated by ChEMBL					Assay Description Inhibition of Escherichia coli K12 MG1655 ribokinase by luminescent assay				Bioorg Med Chem 17: 1276-89 (2009) Article DOI: 10.1016/j.bmc.2008.12.021 BindingDB Entry DOI: 10.7270/Q2MP5341
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM50399401 (CHEMBL2178290) Show SMILES CCc1cc(O)c(Oc2ccc[nH]c2=O)cc1F Show InChI InChI=1S/C13H12FNO3/c1-2-8-6-10(16)12(7-9(8)14)18-11-4-3-5-15-13(11)17/h3-7,16H,2H2,1H3,(H,15,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Mutabilis Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins				J Med Chem 55: 9914-28 (2012) Article DOI: 10.1021/jm301113w BindingDB Entry DOI: 10.7270/Q2H99699
					More data for this Ligand-Target Pair
Ribokinase (Escherichia coli (strain K12))	BDBM50255785 (((1,3-Benzothiazol-2-ylmethyl){[4-methyl-2-(3-nitr...) Show SMILES Cc1nc(sc1C(=O)N(CC(O)=O)Cc1nc2ccccc2s1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C21H16N4O5S2/c1-12-19(32-20(22-12)13-5-4-6-14(9-13)25(29)30)21(28)24(11-18(26)27)10-17-23-15-7-2-3-8-16(15)31-17/h2-9H,10-11H2,1H3,(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
MUTABILIS SA Curated by ChEMBL					Assay Description Inhibition of Escherichia coli K12 MG1655 ribokinase by luminescent assay				Bioorg Med Chem 17: 1276-89 (2009) Article DOI: 10.1016/j.bmc.2008.12.021 BindingDB Entry DOI: 10.7270/Q2MP5341
					More data for this Ligand-Target Pair
Ribokinase (Escherichia coli (strain K12))	BDBM50255677 (2-(N-(benzo[d]thiazol-2-ylmethyl)-2-(3-methoxyphen...) Show SMILES COc1cccc(c1)-c1nc(C)c(o1)C(=O)N(CC(O)=O)Cc1nc2ccccc2s1 Show InChI InChI=1S/C22H19N3O5S/c1-13-20(30-21(23-13)14-6-5-7-15(10-14)29-2)22(28)25(12-19(26)27)11-18-24-16-8-3-4-9-17(16)31-18/h3-10H,11-12H2,1-2H3,(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
MUTABILIS SA Curated by ChEMBL					Assay Description Inhibition of Escherichia coli K12 MG1655 ribokinase by luminescent assay				Bioorg Med Chem 17: 1276-89 (2009) Article DOI: 10.1016/j.bmc.2008.12.021 BindingDB Entry DOI: 10.7270/Q2MP5341
					More data for this Ligand-Target Pair
Ribokinase (Escherichia coli (strain K12))	BDBM50255451 (CHEMBL480811 | [{[2-(3-Methoxyphenyl)-5-methyl-1,3...) Show SMILES COc1cccc(c1)-c1nc(C(=O)N(CC(O)=O)Cc2ccccn2)c(C)o1 Show InChI InChI=1S/C20H19N3O5/c1-13-18(22-19(28-13)14-6-5-8-16(10-14)27-2)20(26)23(12-17(24)25)11-15-7-3-4-9-21-15/h3-10H,11-12H2,1-2H3,(H,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
MUTABILIS SA Curated by ChEMBL					Assay Description Inhibition of Escherichia coli K12 MG1655 ribokinase by luminescent assay				Bioorg Med Chem 17: 1276-89 (2009) Article DOI: 10.1016/j.bmc.2008.12.021 BindingDB Entry DOI: 10.7270/Q2MP5341
					More data for this Ligand-Target Pair
Ribokinase (Escherichia coli (strain K12))	BDBM50255404 (CHEMBL521240 | [{[5-Methyl-2-(3-nitrophenyl)-1,3-o...) Show SMILES Cc1oc(nc1C(=O)N(CC(O)=O)Cc1ccccn1)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C19H16N4O6/c1-12-17(21-18(29-12)13-5-4-7-15(9-13)23(27)28)19(26)22(11-16(24)25)10-14-6-2-3-8-20-14/h2-9H,10-11H2,1H3,(H,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
MUTABILIS SA Curated by ChEMBL					Assay Description Inhibition of Escherichia coli K12 MG1655 ribokinase by luminescent assay				Bioorg Med Chem 17: 1276-89 (2009) Article DOI: 10.1016/j.bmc.2008.12.021 BindingDB Entry DOI: 10.7270/Q2MP5341
					More data for this Ligand-Target Pair