BDBM50373349 CHEMBL264417::PT12
SMILES: CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1
InChI Key: InChIKey=NNNQXCYHIVPZRH-UHFFFAOYSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
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Enoyl-ACP reductase (Wt ypFabV) (Yersinia pestis (Enterobacteria)) | BDBM50373349 (CHEMBL264417 | PT12) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | 100 | -9.54 | n/a | n/a | n/a | n/a | n/a | 8.0 | 25 |
University of Würzburg | Assay Description Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as... | Biochemistry 55: 2992-3006 (2016) Article DOI: 10.1021/acs.biochem.5b01301 BindingDB Entry DOI: 10.7270/Q25D8QM3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-ACP reductase (FabI1) (Burkholderia pseudomallei) | BDBM50373349 (CHEMBL264417 | PT12) | UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | 158 | -9.27 | n/a | n/a | n/a | n/a | n/a | 8.0 | 25 |
Stony Brook University | Assay Description Slow-onset inhibition kinetics were monitored at 340 nm on a Cary 100 spectrophotometer (Varian) at 25 °C in 30 mM PIPES buffer (pH 8.0) containing 1... | Biochemistry 56: 1865-1878 (2017) Article DOI: 10.1021/acs.biochem.6b01048 BindingDB Entry DOI: 10.7270/Q2NP239F | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-ACP reductase T276S (T276S ypFabV) (Yersinia pestis (Enterobacteria)) | BDBM50373349 (CHEMBL264417 | PT12) | PDB GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | 4.00E+3 | -7.36 | n/a | n/a | n/a | n/a | n/a | 8.0 | 25 |
University of Würzburg | Assay Description Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as... | Biochemistry 55: 2992-3006 (2016) Article DOI: 10.1021/acs.biochem.5b01301 BindingDB Entry DOI: 10.7270/Q25D8QM3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-ACP reductase T276S (T276S ypFabV) (Yersinia pestis (Enterobacteria)) | BDBM50373349 (CHEMBL264417 | PT12) | PDB GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | 8.00E+3 | -6.95 | n/a | n/a | n/a | n/a | n/a | 8.0 | 25 |
University of Würzburg | Assay Description Steady-state kinetics were performed on a Cary 100 Bio (Varian) spectrometer at 25 °C using 30 mM PIPES, 150 mM NaCl, and 1.0 mM EDTA (pH 8.0) as... | Biochemistry 55: 2992-3006 (2016) Article DOI: 10.1021/acs.biochem.5b01301 BindingDB Entry DOI: 10.7270/Q25D8QM3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-ACP reductase T276S (T276S ypFabV) (Yersinia pestis (Enterobacteria)) | BDBM50373349 (CHEMBL264417 | PT12) | PDB GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Würzburg | Assay Description IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet... | Biochemistry 55: 2992-3006 (2016) Article DOI: 10.1021/acs.biochem.5b01301 BindingDB Entry DOI: 10.7270/Q25D8QM3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-ACP reductase (Wt ypFabV) (Yersinia pestis (Enterobacteria)) | BDBM50373349 (CHEMBL264417 | PT12) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Würzburg | Assay Description IC50 values for the inhibition of wildtype and mutant forms of ypFabV were performed by adding varying concentrations of inhibitor dissolved in dimet... | Biochemistry 55: 2992-3006 (2016) Article DOI: 10.1021/acs.biochem.5b01301 BindingDB Entry DOI: 10.7270/Q25D8QM3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-ACP Reductase (InhA) (Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50373349 (CHEMBL264417 | PT12) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University Curated by ChEMBL | Assay Description Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA | Bioorg Med Chem Lett 18: 3029-33 (2008) Article DOI: 10.1016/j.bmcl.2008.04.038 BindingDB Entry DOI: 10.7270/Q2SB46KT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50373349 (CHEMBL264417 | PT12) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article | n/a | n/a | 1.11E+7 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Inhibition of Mycobacterium tuberculosis InhA | Citation and Details Article DOI: 10.1007/s00044-010-9518-8 BindingDB Entry DOI: 10.7270/Q2MG7SC4 | |||||||||||
More data for this Ligand-Target Pair |