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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

Data: 5 KI  4 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 16298   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

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DrugBank
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CHEMBL
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PC cid
PC sid
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Similars

Article
PubMed
0.820n/an/an/an/an/an/a7.5n/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)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

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DrugBank
GoogleScholar
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PC cid
PC sid
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UniChem

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PDB
Article
PubMed
1n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

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DrugBank
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Article
PubMed
1.10 -12.1n/an/an/an/an/a6.822



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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] (ftuFabl)


(Francisella tularensis)
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
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CHEMBL
MMDB
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UniChem

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Article
PubMed
23.6 -10.4n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Inhibition constant binding to E-NAD+


ACS Chem Biol 4: 221-31 (2009)

More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (ftuFabl)


(Francisella tularensis)
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
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UniChem

Similars

Article
PubMed
192 -9.16n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Inhibition constant binding to E-NADH


ACS Chem Biol 4: 221-31 (2009)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
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PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 5n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP reductase (Wt ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
PDB

UniProtKB/SwissProt

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UniChem

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Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Enoyl-ACP reductase T276S (T276S ypFabV)


(Yersinia pestis (Enterobacteria))
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
PDB

GoogleScholar
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CHEMBL
MMDB
PC cid
PC sid
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UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 5n/an/an/an/a6.822



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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)