Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50048326   

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 A/B (Escherichia coli (strain K12))	BDBM50045004 (9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox...) Show SMILES CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O Show InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	4.98E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM4078 (6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0...) Show SMILES Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O Show InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	1.09E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM7460 (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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	1.55E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM7460 (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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	1.55E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM21691 (1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridi...) Show SMILES CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12 Show InChI InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	2.23E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM7458 (5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...) Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1 Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	2.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM7457 (2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4...) Show SMILES Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O Show InChI InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	2.89E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM50093539 (7,8-Dihydroxy-2-phenyl-chromen-4-one | 7,8-Dihydro...) Show SMILES Oc1ccc2c(oc(cc2=O)-c2ccccc2)c1O Show InChI InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars		n/a	n/a	3.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM15236 (3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...) Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	7.07E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM50025588 (CHEMBL76187) Show SMILES Oc1cc(O)cc(c1)-c1oc2cc(O)cc(O)c2c(=O)c1O Show InChI InChI=1S/C15H10O7/c16-7-1-6(2-8(17)3-7)15-14(21)13(20)12-10(19)4-9(18)5-11(12)22-15/h1-5,16-19,21H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	1.38E+6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM50084978 (3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-...) Show SMILES COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O Show InChI InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars		n/a	n/a	>1.66E+6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM50212750 (CHEMBL296800) Show SMILES COc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1 Show InChI InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars		n/a	n/a	>1.75E+6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM50212749 (CHEMBL309936) Show SMILES COc1cccc(c1)-c1cc(=O)c2c(O)cc(O)cc2o1 Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-3-9(5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	>1.75E+6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM50049391 (3,5,7-Trihydroxyflavone | 3,5,7-triOH-flavone | 3,...) Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O Show InChI InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	>1.85E+6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM7461 (5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...) Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1 Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	>1.96E+6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM50187668 (3-Hydroxyflavone | 3-Hydroxyflavone (12) | 3-hydro...) Show SMILES Oc1c(oc2ccccc2c1=O)-c1ccccc1 Show InChI InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars		n/a	n/a	>2.09E+6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro antibacterial activity was determined as inhibitory concentration causing 50% DNA-gyrase supercoiling inhibition (SCI)				Citation and Details BindingDB Entry DOI: 10.7270/Q2FX7CM7
					More data for this Ligand-Target Pair