BindingDB

null

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.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 8726

Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI(Staphylococcus aureus)
Stony Brook University

BDBM8726(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)copy SMILEScopy InChI

Ki: 0.0500nMpH: 7.5Assay Description:ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).More data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q2610XZJPubMed DrugBank
PDB

3D Structure (crystal)

Enoyl-[acyl-carrier-protein] reductase [NADH](Francisella tularensis)
Stony Brook University

BDBM8726(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)copy SMILEScopy InChI

Ki: 0.0510nM ΔG°: -14.0kcal/molepH: 8.0 T: 2°CAssay Description:Inhibition constant binding to E-NAD+More data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q2T72FTCPubMed PDB

3D Structure (crystal)

Enoyl-[acyl-carrier-protein] reductase [NADH](Burkholderia pseudomallei)
Stony Brook University

BDBM8726(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)copy SMILEScopy InChI

Ki: 32nM ΔG°: -10.2kcal/molepH: 8.0 T: 2°CAssay 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...More data for this Ligand-Target Pair

UniProtKB/TrEMBL
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BindingDB Entry DOI: 10.7270/Q2NP239FPubMed

Enoyl-[acyl-carrier-protein] reductase [NADH](Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
Stony Brook University

Curated by ChEMBL

BDBM8726(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)copy SMILEScopy InChI

Ki: 200nMAssay Description:Inhibition of Mycobacterium tuberculosis H37RV InhAMore data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q2SB46KTPubMed DrugBank
PDB

3D Structure (crystal)

Enoyl-[acyl-carrier-protein] reductase [NADH](Francisella tularensis)
Stony Brook University

BDBM8726(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)copy SMILEScopy InChI

Ki: 5.00E+3nM ΔG°: -7.23kcal/molepH: 8.0 T: 2°CAssay Description:Inhibition constant binding to E-NADHMore data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q2T72FTCPubMed PDB

3D Structure (crystal)

Targets 15 ▿
- Enoyl-acyl-carrier protein reductase 23
- Enoyl-[acyl-carrier-protein] reductase [NADH] 18
- Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI 8
- Enoyl-[acyl-carrier-protein] reductase [NADH] FabI 7
- Enoyl-acyl carrier reductase ENR 3
- Trans-2-enoyl-ACP reductase II 3
- Enoyl-ACP reductase 2
- Transthyretin 2
- Carbonyl reductase [NADPH] 1 2
- DNA gyrase subunit A/B 1
- Replicase polyprotein 1ab 1
- Endoplasmic reticulum chaperone BiP 1
- 3-oxoacyl-[acyl-carrier-protein] synthase 3 1
- NAD(+) hydrolase SARM1 1
- Enoyl-acyl carrier reductase 1
- ...
Publications 38 ▿
- J Med Chem 50: 765-75 (2007) 15
- J Med Chem 46: 1627-35 (2003) 3
- Eur J Med Chem 146: 318-343 (2018) 3
- Bioorg Med Chem 27: 1509-1516 (2019) 3
- Eur J Med Chem 44: 3009-19 (2009) 2
- J Med Chem 50: 2665-75 (2007) 2
- ACS Chem Biol 1: 43-53 (2006) 2
- Bioorg Med Chem 15: 7325-36 (2007) 2
- ACS Chem Biol 4: 221-31 (2009) 2
- J Med Chem 50: 5589-99 (2007) 2
- Bioorg Med Chem Lett 11: 2241-4 (2001) 2
- Bioorg Med Chem 17: 530-6 (2009) 2
- Bioorg Med Chem Lett 11: 2061-5 (2001) 2
- J Med Chem 55: 9914-28 (2012) 1
- Bioorg Med Chem Lett 28: 2084-2090 (2018) 1
- J Nat Prod 76: 1064-70 (2013) 1
- ACS Med Chem Lett 5: 1005-9 (2014) 1
- J Nat Prod 74: 1370-8 (2011) 1
- Bioorg Med Chem Lett 23: 3551-5 (2013) 1
- J Med Chem 45: 3246-56 (2002) 1
- J Med Chem 56: 8533-42 (2013) 1
- J Med Chem 50: 4710-20 (2007) 1
- Biochemistry 56: 1865-1878 (2017) 1
- J Nat Prod 65: 1037-8 (2002) 1
- Bioorg Med Chem Lett 16: 2163-9 (2006) 1
- Biochemistry 52: 9155-66 (2013) 1
- Bioorg Med Chem Lett 22: 610-2 (2011) 1
- J Med Chem 56: 5275-87 (2014) 1
- Bioorg Med Chem Lett 18: 3565-9 (2008) 1
- Bioorg Med Chem Lett 15: 5247-52 (2005) 1
- Bioorg Med Chem Lett 25: 4481-6 (2015) 1
- Bioorg Med Chem Lett 18: 3029-33 (2008) 1
- Bioorg Med Chem Lett 23: 2035-43 (2013) 1
- Antimicrob Agents Chemother 51: 2552-8 (2007) 1
- Bioorg Med Chem Lett 29: 1689-1693 (2019) 1
- Chem Biol Drug Des 81: 715-29 (2013) 1
- Biochemistry 52: 4217-28 (2013) 1
- J Biol Chem 282: 25436-44 (2007) 1
Institutions 29 ▿
- [National Institute of Immunology] 15
- [GlaxoSmithKline] 8
- [Stony Brook University] 5
- [Institute of Science, CNRS, Nanjing University] 3
- [Institute of Science, CNRS, Nanjing University] 3
- [Institute of Science, CNRS, Nanjing University] 3
- [Princ, Meiji Seika Kaisha, Ltd, International Centre for Science and High Technology, University of Illinois at Chicago, SUNY Stony Brook, Universität Tübingen, Institute of Sciences] 2
- [Princ, Meiji Seika Kaisha, Ltd, International Centre for Science and High Technology, University of Illinois at Chicago, SUNY Stony Brook, Universität Tübingen, Institute of Sciences] 2
- [Princ, Meiji Seika Kaisha, Ltd, International Centre for Science and High Technology, University of Illinois at Chicago, SUNY Stony Brook, Universität Tübingen, Institute of Sciences] 2
- [Princ, Meiji Seika Kaisha, Ltd, International Centre for Science and High Technology, University of Illinois at Chicago, SUNY Stony Brook, Universität Tübingen, Institute of Sciences] 2
- [Princ, Meiji Seika Kaisha, Ltd, International Centre for Science and High Technology, University of Illinois at Chicago, SUNY Stony Brook, Universität Tübingen, Institute of Sciences] 2
- [Princ, Meiji Seika Kaisha, Ltd, International Centre for Science and High Technology, University of Illinois at Chicago, SUNY Stony Brook, Universität Tübingen, Institute of Sciences] 2
- [Princ, Meiji Seika Kaisha, Ltd, International Centre for Science and High Technology, University of Illinois at Chicago, SUNY Stony Brook, Universität Tübingen, Institute of Sciences] 2
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
- [West China Hospital, AstraZeneca India Pvt. Ltd., University of London, Institute of Molecular and Cell Biology, University of Arizona, The Catholic University of Korea, University of Yaounde, Meiji Seika Kaisha, Ltd., Jacobus Pharmaceutical Company, University of Leeds, Naval Research Laboratories, Mutabilis, Johns Hopkins Bloomberg School of Public Health, University of Karachi, AstraZeneca, Bombay College of Pharmacy] 1
Affinity: 0.0019 to 1.0E+6 nM▿
- Ki 30
- IC50 43
- Kd 1
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 5
Catalog Cmpds: 1