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SMILES: Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

InChI Key: InChIKey=XEFQLINVKFYRCS-UHFFFAOYSA-N

PDB links: 33 PDB IDs match this monomer. 1 PDB ID contains this monomer as substructures.

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 73 hits for monomerid = 8726   
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-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 66n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells


J Med Chem 50: 2665-75 (2007)


Article DOI: 10.1021/jm061257w
BindingDB Entry DOI: 10.7270/Q2ZP46X9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 900n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli enoyl-ACP reductase FabI


Bioorg Med Chem 15: 7325-36 (2007)


Article DOI: 10.1016/j.bmc.2007.08.050
BindingDB Entry DOI: 10.7270/Q25T3MBH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trans-2-enoyl-ACP reductase II


(Streptococcus pneumoniae)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a>3.20E+4n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK


Bioorg Med Chem 15: 7325-36 (2007)


Article DOI: 10.1016/j.bmc.2007.08.050
BindingDB Entry DOI: 10.7270/Q25T3MBH
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis inhA


J Med Chem 56: 8533-42 (2013)


Article DOI: 10.1021/jm4012033
BindingDB Entry DOI: 10.7270/Q2SB4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 15n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase assessed as conversion of trans-2-acyl-ACP to acyl-ACP


Bioorg Med Chem Lett 23: 2035-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.019
BindingDB Entry DOI: 10.7270/Q29Z968J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 15n/an/an/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl acyl-carrier protein reductase


Bioorg Med Chem Lett 23: 3551-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.035
BindingDB Entry DOI: 10.7270/Q2XK8GZ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Francisella tularensis subsp. tularensis (strain S...)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 1.30E+3n/an/an/an/an/an/a



Naval Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged wild type Francisella tularensis SCHU S4 FabI expressed in Escherichia coli BL21 (DE3) using CrCoA as substrate ...


J Med Chem 56: 5275-87 (2014)


Article DOI: 10.1021/jm4001242
BindingDB Entry DOI: 10.7270/Q2D79CTG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Bacillus subtilis (strain 168))
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 500n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Enoyl ACP reductase


Bioorg Med Chem Lett 18: 3565-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.004
BindingDB Entry DOI: 10.7270/Q2668F39
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 59n/an/an/an/an/an/a



Mutabilis

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins


J Med Chem 55: 9914-28 (2012)


Article DOI: 10.1021/jm301113w
BindingDB Entry DOI: 10.7270/Q2H99699
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 1.00E+4n/an/an/an/an/an/a



West China Hospital

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis InhA using trans-2-decenoyl-N-acetylcysteamine as substrate preincubated for 1 hr followed by substrate addi...


Bioorg Med Chem Lett 28: 2084-2090 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.043
BindingDB Entry DOI: 10.7270/Q218390J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 1.00E+3n/an/an/an/an/an/a



CNRS

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis InhA


Eur J Med Chem 146: 318-343 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 5n/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI using 2-dodecenoyl-CoA as substrate at pH 8


J Nat Prod 76: 1064-70 (2013)


Article DOI: 10.1021/np400083k
BindingDB Entry DOI: 10.7270/Q2S75K77
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endoplasmic reticulum chaperone BiP


(Homo sapiens (Human))
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 1.00E+5n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of GRP78 (26 to 636 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells pre-incubated for 10 mins before FITC-NRLLLTG ...


Bioorg Med Chem Lett 29: 1689-1693 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.041
BindingDB Entry DOI: 10.7270/Q23F4T1X
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3


(Escherichia coli)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 8.50E+5n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli KAS3 expressed in Escherichia coli BL21(DE3)


Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a>1.00E+6n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA measured after 60 mins by elect...


Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 6.14E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...


Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 7.50E+4n/an/an/an/an/an/a


TBA

Assay Description
This is a review article. Please point to the original journal.


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00409
BindingDB Entry DOI: 10.7270/Q2J1069F
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis InhA using DD-CoA as substrate


Citation and Details

Article DOI: 10.1039/d0md00291g
BindingDB Entry DOI: 10.7270/Q2B85CRS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trans-2-enoyl-ACP reductase II


(Streptococcus pneumoniae)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a>3.00E+4n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...


J Med Chem 46: 1627-35 (2003)


Article DOI: 10.1021/jm0204035
BindingDB Entry DOI: 10.7270/Q2DB8018
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 430n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...


J Med Chem 46: 1627-35 (2003)


Article DOI: 10.1021/jm0204035
BindingDB Entry DOI: 10.7270/Q2DB8018
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NAD(+) hydrolase SARM1


(Homo sapiens)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 70n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...


J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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CHEMBL
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UniChem

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DrugBank
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Article
PubMed
n/an/a 70n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...


J Med Chem 46: 1627-35 (2003)


Article DOI: 10.1021/jm0204035
BindingDB Entry DOI: 10.7270/Q2DB8018
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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