BDBM16298 5-Octyl-2-phenoxy-phenol::5-heptyl-2-phenoxylphenol::5-octyl-2-phenoxyphenol::8PP::AIDS227448::CHEMBL505886::PT05
SMILES: CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
InChI Key: InChIKey=JOWYBLIPWAMIHM-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 (FabI) (Staphylococcus aureus) | BDBM16298 (5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | 0.820 | n/a | n/a | n/a | n/a | n/a | n/a | 7.5 | n/a |
Stony Brook University | Assay Description ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad). | Biochemistry 52: 4217-28 (2013) Article DOI: 10.1021/bi400413c BindingDB Entry DOI: 10.7270/Q2610XZJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-ACP Reductase (InhA) (Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM16298 (5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL | Assay Description Inhibition of Mycobacterium tuberculosis Enoyl-[acyl-carrier-protein] reductase | J Med Chem 51: 2606-12 (2008) Article DOI: 10.1021/jm070719i BindingDB Entry DOI: 10.7270/Q2S18290 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Enoyl-ACP Reductase (InhA) (Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM16298 (5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 1.10 | -12.1 | n/a | n/a | n/a | n/a | n/a | 6.8 | 22 |
SUNY Stony Brook | Assay Description Inhibition constants (Ki) were calculated by determining the kcat and Km (DDCoA) values at several fixed inhibitor concentrations. The inhibition dat... | ACS Chem Biol 1: 43-53 (2006) Article DOI: 10.1021/cb0500042 BindingDB Entry DOI: 10.7270/Q2K35RWK | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Enoyl-[acyl-carrier-protein] reductase [NADH] (ftuFabl) (Francisella tularensis) | BDBM16298 (5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | 23.6 | -10.4 | n/a | n/a | n/a | n/a | n/a | 8.0 | 25 |
Stony Brook University | Assay Description Inhibition constant binding to E-NAD+ | ACS Chem Biol 4: 221-31 (2009) Article DOI: 10.1021/cb800306y BindingDB Entry DOI: 10.7270/Q2T72FTC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-[acyl-carrier-protein] reductase [NADH] (ftuFabl) (Francisella tularensis) | BDBM16298 (5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | 192 | -9.16 | n/a | n/a | n/a | n/a | n/a | 8.0 | 25 |
Stony Brook University | Assay Description Inhibition constant binding to E-NADH | ACS Chem Biol 4: 221-31 (2009) Article DOI: 10.1021/cb800306y BindingDB Entry DOI: 10.7270/Q2T72FTC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-ACP Reductase (InhA) (Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM16298 (5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS Curated by ChEMBL | Assay Description Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli using trans-2-dodecenoyl-coenzyme-A as substrate | Eur J Med Chem 52: 275-83 (2012) Article DOI: 10.1016/j.ejmech.2012.03.029 BindingDB Entry DOI: 10.7270/Q2TB17XW | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Enoyl-ACP reductase (Wt ypFabV) (Yersinia pestis (Enterobacteria)) | BDBM16298 (5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 2.00E+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 T276S (T276S ypFabV) (Yersinia pestis (Enterobacteria)) | BDBM16298 (5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...) | PDB GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | 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...) | BDBM16298 (5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 5 | n/a | n/a | n/a | n/a | 6.8 | 22 |
SUNY Stony Brook | Assay Description The assay measured the NADH-dependent catalysis of a DD-CoA substrate as a decrease in 340 nm absorbance resulting from conversion of NADH to NAD. Th... | ACS Chem Biol 1: 43-53 (2006) Article DOI: 10.1021/cb0500042 BindingDB Entry DOI: 10.7270/Q2K35RWK | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |