Search and Browse
Download
Enter Data
BDBM16294 2PP::5-Ethyl-2-phenoxy-phenol::5-butyl-2-phenoxylphenol::5-ethyl-2-phenoxyphenol::AIDS227443::PT01::US10071965, Compound PT04
SMILES: CCc1ccc(Oc2ccccc2)c(O)c1
InChI Key: InChIKey=XZOPHRPAUNJURP-UHFFFAOYSA-N
PDB links: 2 PDB IDs match this monomer. 2 PDB IDs contain this monomer as substructures. 4 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
| 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Enoyl-ACP Reductase (FabI) (Staphylococcus aureus) | BDBM16294 (2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet  | MMDB PC cid PC sid PDB UniChem Similars | PDB US Patent | 0.0900 | -13.7 | n/a | n/a | n/a | n/a | n/a | 7.5 | 25 |
THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK US Patent | Assay Description 10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac... | US Patent US10071965 (2018) BindingDB Entry DOI: 10.7270/Q2D79DFZ | |||||||||||
| More data for this Ligand-Target Pair |  3D Structure (crystal) | ||||||||||||
| Enoyl-ACP Reductase (FabI) (Staphylococcus aureus) | BDBM16294 (2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 0.0900 | 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 | 3D Structure (crystal) | ||||||||||||
| Enoyl-ACP Reductase (FabI) (Staphylococcus aureus) | BDBM16294 (2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | PDB US Patent | 0.200 | -13.2 | n/a | n/a | n/a | n/a | n/a | 7.5 | 25 |
THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK US Patent | Assay Description 10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac... | US Patent US10071965 (2018) BindingDB Entry DOI: 10.7270/Q2D79DFZ | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| Enoyl-ACP Reductase (FabI) (Staphylococcus aureus) | BDBM16294 (2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | PDB US Patent | 0.200 | -13.2 | n/a | n/a | n/a | n/a | n/a | 7.5 | 25 |
THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK US Patent | Assay Description 10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reac... | US Patent US10071965 (2018) BindingDB Entry DOI: 10.7270/Q2D79DFZ | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| Enoyl-[acyl-carrier-protein] reductase [NADH] (ftuFabl) (Francisella tularensis) | BDBM16294 (2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | 2.10 | -11.8 | 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-ACP reductase (FabI1) (Burkholderia pseudomallei) | BDBM16294 (2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...) | UniProtKB/TrEMBL GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | 32 | -10.2 | 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 (FabI) (Staphylococcus aureus) | BDBM16294 (2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | PDB US Patent | 32.2 | n/a | n/a | n/a | n/a | n/a | n/a | 7.5 | n/a |
THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK US Patent | Assay Description Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20° C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t... | US Patent US10071965 (2018) BindingDB Entry DOI: 10.7270/Q2D79DFZ | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| Enoyl-ACP Reductase (FabI) (Staphylococcus aureus) | BDBM16294 (2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | PDB US Patent | 33.6 | n/a | n/a | n/a | n/a | n/a | n/a | 7.5 | n/a |
THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK US Patent | Assay Description Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20° C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t... | US Patent US10071965 (2018) BindingDB Entry DOI: 10.7270/Q2D79DFZ | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| Enoyl-ACP Reductase (FabI) (Staphylococcus aureus) | BDBM16294 (2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | PDB US Patent | 121 | n/a | n/a | n/a | n/a | n/a | n/a | 7.5 | n/a |
THE RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK US Patent | Assay Description Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20° C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t... | US Patent US10071965 (2018) BindingDB Entry DOI: 10.7270/Q2D79DFZ | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| Enoyl-[acyl-carrier-protein] reductase [NADH] (ftuFabl) (Francisella tularensis) | BDBM16294 (2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | 311 | -8.87 | 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 (Wt ypFabV) (Yersinia pestis (Enterobacteria)) | BDBM16294 (2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 2.00E+4 | 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...) | BDBM16294 (2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | 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 | 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 | |||||||||||||
| Enoyl-ACP reductase T276S (T276S ypFabV) (Yersinia pestis (Enterobacteria)) | BDBM16294 (2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...) | PDB GoogleScholar AffyNet | 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 | |||||||||||||
