Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50034209   

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)	BDBM50358854 (CHEMBL1923440) Show SMILES Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@@H]2F)c2ncc(s2)C(O)=O)c(Cl)c1Cl |r| Show InChI InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...				Bioorg Med Chem Lett 21: 7416-20 (2011) Article DOI: 10.1016/j.bmcl.2011.10.010 BindingDB Entry DOI: 10.7270/Q2RB7512
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50358847 (CHEMBL1923432) Show SMILES Cc1[nH]c(C(=O)NC2CCN(CC2)c2cc(cc(Cl)n2)C(O)=O)c(Cl)c1Cl Show InChI InChI=1S/C17H17Cl3N4O3/c1-8-13(19)14(20)15(21-8)16(25)22-10-2-4-24(5-3-10)12-7-9(17(26)27)6-11(18)23-12/h6-7,10,21H,2-5H2,1H3,(H,22,25)(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...				Bioorg Med Chem Lett 21: 7416-20 (2011) Article DOI: 10.1016/j.bmcl.2011.10.010 BindingDB Entry DOI: 10.7270/Q2RB7512
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50358848 (CHEMBL1923433) Show SMILES Cc1[nH]c(C(=O)NC2CCN(CC2)c2ncc(s2)C(O)=O)c(Cl)c1Cl Show InChI InChI=1S/C15H16Cl2N4O3S/c1-7-10(16)11(17)12(19-7)13(22)20-8-2-4-21(5-3-8)15-18-6-9(25-15)14(23)24/h6,8,19H,2-5H2,1H3,(H,20,22)(H,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...				Bioorg Med Chem Lett 21: 7416-20 (2011) Article DOI: 10.1016/j.bmcl.2011.10.010 BindingDB Entry DOI: 10.7270/Q2RB7512
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50358849 (CHEMBL1923434) Show SMILES Cc1[nH]c(C(=O)NC2CCN(CC2)c2nc(cs2)C(O)=O)c(Cl)c1Cl Show InChI InChI=1S/C15H16Cl2N4O3S/c1-7-10(16)11(17)12(18-7)13(22)19-8-2-4-21(5-3-8)15-20-9(6-25-15)14(23)24/h6,8,18H,2-5H2,1H3,(H,19,22)(H,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...				Bioorg Med Chem Lett 21: 7416-20 (2011) Article DOI: 10.1016/j.bmcl.2011.10.010 BindingDB Entry DOI: 10.7270/Q2RB7512
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50358846 (CHEMBL1923431) Show SMILES Cc1[nH]c(C(=O)NC2CCN(CC2)c2cc(cc(Cl)n2)C(N)=O)c(Cl)c1Cl Show InChI InChI=1S/C17H18Cl3N5O2/c1-8-13(19)14(20)15(22-8)17(27)23-10-2-4-25(5-3-10)12-7-9(16(21)26)6-11(18)24-12/h6-7,10,22H,2-5H2,1H3,(H2,21,26)(H,23,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...				Bioorg Med Chem Lett 21: 7416-20 (2011) Article DOI: 10.1016/j.bmcl.2011.10.010 BindingDB Entry DOI: 10.7270/Q2RB7512
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50358855 (CHEMBL1923438) Show SMILES Cc1[nH]c(C(=O)N[C@H]2CCN(C[C@H]2F)c2ncc(s2)C(O)=O)c(Cl)c1Cl |r| Show InChI InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...				Bioorg Med Chem Lett 21: 7416-20 (2011) Article DOI: 10.1016/j.bmcl.2011.10.010 BindingDB Entry DOI: 10.7270/Q2RB7512
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50358850 (CHEMBL1923435) Show SMILES CONC(=O)c1cnc(s1)N1CCC(CC1)NC(=O)c1[nH]c(C)c(Cl)c1Cl Show InChI InChI=1S/C16H19Cl2N5O3S/c1-8-11(17)12(18)13(20-8)15(25)21-9-3-5-23(6-4-9)16-19-7-10(27-16)14(24)22-26-2/h7,9,20H,3-6H2,1-2H3,(H,21,25)(H,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...				Bioorg Med Chem Lett 21: 7416-20 (2011) Article DOI: 10.1016/j.bmcl.2011.10.010 BindingDB Entry DOI: 10.7270/Q2RB7512
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50358842 (CHEMBL1923427) Show SMILES Cc1[nH]c(cc1Br)C(=O)NC1CCN(CC1)c1cc(cc(Cl)n1)C(N)=O Show InChI InChI=1S/C17H19BrClN5O2/c1-9-12(18)8-13(21-9)17(26)22-11-2-4-24(5-3-11)15-7-10(16(20)25)6-14(19)23-15/h6-8,11,21H,2-5H2,1H3,(H2,20,25)(H,22,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...				Bioorg Med Chem Lett 21: 7416-20 (2011) Article DOI: 10.1016/j.bmcl.2011.10.010 BindingDB Entry DOI: 10.7270/Q2RB7512
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50358853 (CHEMBL1923439) Show SMILES Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@H]2F)c2ncc(s2)C(O)=O)c(Cl)c1Cl |r| Show InChI InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...				Bioorg Med Chem Lett 21: 7416-20 (2011) Article DOI: 10.1016/j.bmcl.2011.10.010 BindingDB Entry DOI: 10.7270/Q2RB7512
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50358843 (CHEMBL1923428) Show SMILES Cc1[nH]c(cc1Cl)C(=O)NC1CCN(CC1)c1cc(cc(Cl)n1)C(N)=O Show InChI InChI=1S/C17H19Cl2N5O2/c1-9-12(18)8-13(21-9)17(26)22-11-2-4-24(5-3-11)15-7-10(16(20)25)6-14(19)23-15/h6-8,11,21H,2-5H2,1H3,(H2,20,25)(H,22,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...				Bioorg Med Chem Lett 21: 7416-20 (2011) Article DOI: 10.1016/j.bmcl.2011.10.010 BindingDB Entry DOI: 10.7270/Q2RB7512
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50358844 (CHEMBL1923429) Show SMILES Cc1[nH]c(cc1C#N)C(=O)NC1CCN(CC1)c1cc(cc(Cl)n1)C(N)=O Show InChI InChI=1S/C18H19ClN6O2/c1-10-12(9-20)6-14(22-10)18(27)23-13-2-4-25(5-3-13)16-8-11(17(21)26)7-15(19)24-16/h6-8,13,22H,2-5H2,1H3,(H2,21,26)(H,23,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...				Bioorg Med Chem Lett 21: 7416-20 (2011) Article DOI: 10.1016/j.bmcl.2011.10.010 BindingDB Entry DOI: 10.7270/Q2RB7512
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50358851 (CHEMBL1923436) Show SMILES Cc1[nH]c(C(=O)NC2CCN(CC2)c2nnco2)c(Cl)c1Cl Show InChI InChI=1S/C13H15Cl2N5O2/c1-7-9(14)10(15)11(17-7)12(21)18-8-2-4-20(5-3-8)13-19-16-6-22-13/h6,8,17H,2-5H2,1H3,(H,18,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...				Bioorg Med Chem Lett 21: 7416-20 (2011) Article DOI: 10.1016/j.bmcl.2011.10.010 BindingDB Entry DOI: 10.7270/Q2RB7512
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50358845 (CHEMBL1923430) Show SMILES Cc1ccc([nH]1)C(=O)NC1CCN(CC1)c1cc(cc(Cl)n1)C(N)=O Show InChI InChI=1S/C17H20ClN5O2/c1-10-2-3-13(20-10)17(25)21-12-4-6-23(7-5-12)15-9-11(16(19)24)8-14(18)22-15/h2-3,8-9,12,20H,4-7H2,1H3,(H2,19,24)(H,21,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...				Bioorg Med Chem Lett 21: 7416-20 (2011) Article DOI: 10.1016/j.bmcl.2011.10.010 BindingDB Entry DOI: 10.7270/Q2RB7512
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50358852 (CHEMBL1923437) Show SMILES Cc1[nH]c(C(=O)NC2CCN(CC2)C2CN[C@@H](C2)C(O)=O)c(Cl)c1Cl |r| Show InChI InChI=1S/C16H22Cl2N4O3/c1-8-12(17)13(18)14(20-8)15(23)21-9-2-4-22(5-3-9)10-6-11(16(24)25)19-7-10/h9-11,19-20H,2-7H2,1H3,(H,21,23)(H,24,25)/t10?,11-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.29E+5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...				Bioorg Med Chem Lett 21: 7416-20 (2011) Article DOI: 10.1016/j.bmcl.2011.10.010 BindingDB Entry DOI: 10.7270/Q2RB7512
					More data for this Ligand-Target Pair