Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50040025   

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
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50388101 (CHEMBL2059380) Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cc(cnc1OC)-c1n[nH]c(=O)o1)-n1ccc(n1)C(F)(F)F Show InChI InChI=1S/C22H17F3N8O4/c1-3-26-18(34)14-7-12-16(33-5-4-15(32-33)22(23,24)25)13(9-27-17(12)29-14)11-6-10(8-28-20(11)36-2)19-30-31-21(35)37-19/h4-9H,3H2,1-2H3,(H,26,34)(H,27,29)(H,31,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...				Bioorg Med Chem Lett 22: 5150-6 (2012) Article DOI: 10.1016/j.bmcl.2012.05.128 BindingDB Entry DOI: 10.7270/Q2D79CG0
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50388100 (CHEMBL2059379) Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cnc(OC)c(c1)-c1n[nH]c(=O)o1)-n1ccc(n1)C(F)(F)F Show InChI InChI=1S/C22H17F3N8O4/c1-3-26-18(34)14-7-11-16(33-5-4-15(32-33)22(23,24)25)13(9-27-17(11)29-14)10-6-12(19(36-2)28-8-10)20-30-31-21(35)37-20/h4-9H,3H2,1-2H3,(H,26,34)(H,27,29)(H,31,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...				Bioorg Med Chem Lett 22: 5150-6 (2012) Article DOI: 10.1016/j.bmcl.2012.05.128 BindingDB Entry DOI: 10.7270/Q2D79CG0
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50388092 (CHEMBL2059196) Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cncc(c1)C(O)=O)-n1ccc(n1)C(F)(F)F Show InChI InChI=1S/C20H15F3N6O3/c1-2-25-18(30)14-6-12-16(29-4-3-15(28-29)20(21,22)23)13(9-26-17(12)27-14)10-5-11(19(31)32)8-24-7-10/h3-9H,2H2,1H3,(H,25,30)(H,26,27)(H,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...				Bioorg Med Chem Lett 22: 5150-6 (2012) Article DOI: 10.1016/j.bmcl.2012.05.128 BindingDB Entry DOI: 10.7270/Q2D79CG0
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50388097 (CHEMBL2059375) Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cncc(c1)C(N)=O)-n1ccc(n1)C(F)(F)F Show InChI InChI=1S/C20H16F3N7O2/c1-2-26-19(32)14-6-12-16(30-4-3-15(29-30)20(21,22)23)13(9-27-18(12)28-14)10-5-11(17(24)31)8-25-7-10/h3-9H,2H2,1H3,(H2,24,31)(H,26,32)(H,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...				Bioorg Med Chem Lett 22: 5150-6 (2012) Article DOI: 10.1016/j.bmcl.2012.05.128 BindingDB Entry DOI: 10.7270/Q2D79CG0
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50388098 (CHEMBL2059376) Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cncc(c1)C(=O)NC)-n1ccc(n1)C(F)(F)F Show InChI InChI=1S/C21H18F3N7O2/c1-3-27-20(33)15-7-13-17(31-5-4-16(30-31)21(22,23)24)14(10-28-18(13)29-15)11-6-12(9-26-8-11)19(32)25-2/h4-10H,3H2,1-2H3,(H,25,32)(H,27,33)(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	11	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...				Bioorg Med Chem Lett 22: 5150-6 (2012) Article DOI: 10.1016/j.bmcl.2012.05.128 BindingDB Entry DOI: 10.7270/Q2D79CG0
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50388099 (CHEMBL2059377) Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cncc(c1)C#N)-n1ccc(n1)C(F)(F)F Show InChI InChI=1S/C20H14F3N7O/c1-2-26-19(31)15-6-13-17(30-4-3-16(29-30)20(21,22)23)14(10-27-18(13)28-15)12-5-11(7-24)8-25-9-12/h3-6,8-10H,2H2,1H3,(H,26,31)(H,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...				Bioorg Med Chem Lett 22: 5150-6 (2012) Article DOI: 10.1016/j.bmcl.2012.05.128 BindingDB Entry DOI: 10.7270/Q2D79CG0
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50388095 (CHEMBL2059373) Show SMILES OC(=O)c1cncc(c1)-c1cnc2[nH]c(cc2c1-n1ccc(n1)C(F)(F)F)C(=O)NC1CC1 Show InChI InChI=1S/C21H15F3N6O3/c22-21(23,24)16-3-4-30(29-16)17-13-6-15(19(31)27-12-1-2-12)28-18(13)26-9-14(17)10-5-11(20(32)33)8-25-7-10/h3-9,12H,1-2H2,(H,26,28)(H,27,31)(H,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...				Bioorg Med Chem Lett 22: 5150-6 (2012) Article DOI: 10.1016/j.bmcl.2012.05.128 BindingDB Entry DOI: 10.7270/Q2D79CG0
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50388093 (CHEMBL2059197) Show SMILES CCCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cncc(c1)C(O)=O)-n1ccc(n1)C(F)(F)F Show InChI InChI=1S/C21H17F3N6O3/c1-2-4-26-19(31)15-7-13-17(30-5-3-16(29-30)21(22,23)24)14(10-27-18(13)28-15)11-6-12(20(32)33)9-25-8-11/h3,5-10H,2,4H2,1H3,(H,26,31)(H,27,28)(H,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...				Bioorg Med Chem Lett 22: 5150-6 (2012) Article DOI: 10.1016/j.bmcl.2012.05.128 BindingDB Entry DOI: 10.7270/Q2D79CG0
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50388096 (CHEMBL2059374) Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cncc(c1)C(O)=O)-n1nc(cc1C)C(F)(F)F |(24.55,-4.68,;25.31,-6.02,;26.85,-6.02,;27.62,-7.35,;26.85,-8.69,;29.16,-7.35,;30.07,-8.61,;31.54,-8.13,;32.88,-8.9,;34.21,-8.13,;34.21,-6.58,;32.87,-5.82,;31.54,-6.58,;30.07,-6.1,;35.54,-8.9,;35.54,-10.44,;36.88,-11.21,;38.21,-10.44,;38.2,-8.89,;36.87,-8.13,;39.54,-8.11,;40.87,-8.87,;39.53,-6.57,;32.88,-10.44,;34.13,-11.34,;33.65,-12.81,;32.11,-12.81,;31.63,-11.34,;30.17,-10.86,;34.55,-14.05,;33.93,-15.46,;36.09,-13.89,;35.31,-15.38,)| Show InChI InChI=1S/C21H17F3N6O3/c1-3-26-19(31)15-6-13-17(30-10(2)4-16(29-30)21(22,23)24)14(9-27-18(13)28-15)11-5-12(20(32)33)8-25-7-11/h4-9H,3H2,1-2H3,(H,26,31)(H,27,28)(H,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	133	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...				Bioorg Med Chem Lett 22: 5150-6 (2012) Article DOI: 10.1016/j.bmcl.2012.05.128 BindingDB Entry DOI: 10.7270/Q2D79CG0
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50388094 (CHEMBL2059198) Show SMILES CC(C)NC(=O)c1cc2c(c(cnc2[nH]1)-c1cncc(c1)C(O)=O)-n1ccc(n1)C(F)(F)F Show InChI InChI=1S/C21H17F3N6O3/c1-10(2)27-19(31)15-6-13-17(30-4-3-16(29-30)21(22,23)24)14(9-26-18(13)28-15)11-5-12(20(32)33)8-25-7-11/h3-10H,1-2H3,(H,26,28)(H,27,31)(H,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	147	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...				Bioorg Med Chem Lett 22: 5150-6 (2012) Article DOI: 10.1016/j.bmcl.2012.05.128 BindingDB Entry DOI: 10.7270/Q2D79CG0
					More data for this Ligand-Target Pair