BindingDB PrimarySearch

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SMILES: [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6]

InChI Key: InChIKey=YJQPYGGHQPGBLI-KGSXXDOSSA-N

PDB links: 11 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 282
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
DNA gyrase subunit A/B (Staphylococcus aureus)	BDBM282 ((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	10	-11.1	n/a	n/a	n/a	n/a	n/a	7.5	30
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
Vertex					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM282 ((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
Vertex					More data for this Ligand-Target Pair
DNA topoisomerase 4 subunit A/B (Escherichia coli (strain K12))	BDBM282 ((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
Vertex					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit B (Staphylococcus aureus)	BDBM282 ((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	7.6	25
Birla Institute of Technology & Science-Pilani, Hyderabad Campus					Assay Description Supercoiling assay was performed using the commercially available kit (DNA gyrase supercoiling assay kit: SAS4001) from Inspiralis Pvt.limited, Norwi...				Chem Biol Drug Des 86: 918-25 (2015) Article DOI: 10.1111/cbdd.12529 BindingDB Entry DOI: 10.7270/Q2610Z29
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit B (Staphylococcus aureus)	BDBM282 ((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	7.5	n/a
Birla Institute of Technology & Science-Pilani, Hyderabad Campus					Assay Description Initially, equimolar quantities of about 0.5�M each of E. coli gyraseA and S. aureus gyraseB were incubated for a period of 45 min with salmon sperm ...				Chem Biol Drug Des 86: 918-25 (2015) Article DOI: 10.1111/cbdd.12529 BindingDB Entry DOI: 10.7270/Q2610Z29
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM282 ((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate...				Bioorg Med Chem 23: 2062-78 (2015) Article DOI: 10.1016/j.bmc.2015.03.004 BindingDB Entry DOI: 10.7270/Q2HT2R1V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Efflux pump membrane transporter (Escherichia coli)	BDBM282 ((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	5.30E+5	n/a	n/a	n/a	7.5	n/a
University of Oklahoma					Assay Description Binding of inhibitors and substrates to immobilized AcrB.				Chem Biol 18: 454-63 (2011) Article DOI: 10.1016/j.chembiol.2011.02.011 BindingDB Entry DOI: 10.7270/Q2DN43JT
University of Oklahoma					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 282
Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
DNA Gyrase (Escherichia coli)	BDBM282 ((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)	GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB		-10.2	2.17	-12.4	7.45	7.5	25
UMR CNRS 6032		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB		Biochemistry 41: 7217-23 (2002)