BDBM282 (3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzene]amido}-8-methyl-4-oxo-4H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl carbamate::Coumarin-Based, DNA Gyrase Inhibitor::Novobiocin::US20230364057, Compound Novobiocin

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

Data  3 KI  4 IC50  1 Kd  1 ITC

PDB links: 13 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 282   

TargetDNA gyrase subunit A/B(Staphylococcus aureus)
Vertex Pharmaceuticals

LigandPNGBDBM282((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Affinity DataKi:  10nM ΔG°:  -11.1kcal/molepH: 7.5 T: 2°CAssay 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 ...More data for this Ligand-Target Pair
TargetDNA gyrase subunit A/B(Escherichia coli (strain K12))
Vertex Pharmaceuticals

LigandPNGBDBM282((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Affinity DataKi:  14nMAssay 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 ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDNA topoisomerase 4 subunit A/B(Escherichia coli (strain K12))
Vertex Pharmaceuticals

LigandPNGBDBM282((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Affinity DataKi:  110nMAssay 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 ...More data for this Ligand-Target Pair
TargetDNA gyrase subunit B(Mycobacterium smegmatis)
Birla Institute Of Technology

Curated by ChEMBL
LigandPNGBDBM282((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Affinity DataIC50:  180nMAssay Description:Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) pLysS cells after 100 mins by inorganic phosphate...More data for this Ligand-Target Pair
TargetDNA gyrase subunit B(Staphylococcus aureus)
Birla Institute Of Technology

LigandPNGBDBM282((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Affinity DataIC50:  30nMpH: 7.6 T: 2°CAssay Description:Supercoiling assay was performed using the commercially available kit (DNA gyrase supercoiling assay kit: SAS4001) from Inspiralis Pvt.limited, Norwi...More data for this Ligand-Target Pair
TargetDNA gyrase subunit B(Staphylococcus aureus)
Birla Institute Of Technology

LigandPNGBDBM282((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Affinity DataIC50:  125nMpH: 7.5Assay Description:Initially, equimolar quantities of about 0.5µM each of E. coli gyraseA and S. aureus gyraseB were incubated for a period of 45 min with salmon sperm ...More data for this Ligand-Target Pair
TargetDNA gyrase inhibitor()
The Florida International University Board Of Trustees

US Patent
LigandPNGBDBM282((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Affinity DataIC50:  1.85E+3nMAssay Description:SDFQ HTS primary assay using pAB1_FL905 was performed in 2 µL of (1 xDNA gyrase buffer: 20 mM Tris-Acetate pH 7.9, 50 mM KAc, 10 mM MgCl2, 2 mM DTT, ...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetEfflux pump membrane transporter(Escherichia coli)
University Of Oklahoma

LigandPNGBDBM282((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
Affinity DataKd:  5.30E+5nMpH: 7.5Assay Description:Binding of inhibitors and substrates to immobilized AcrB.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 282   

CellDNA Gyrase(Escherichia coli)
Umr Cnrs 6032

SyringePNGBDBM282((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...)
ITC DataΔG°: -10.2kcal/mole −TΔS°: 2.17kcal/mole ΔH°: -12.4kcal/mole logk: 2.80E+7
pH: 7.5 T: 25.00°C