BindingDB

null

SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1

InChI Key InChIKey=QAOAOVKBIIKRNL-UHFFFAOYSA-N

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50006805

Arachidonate 5-lipoxygenase-activating protein(Homo sapiens (Human))
Eberhard Karls University Tuebingen

Curated by ChEMBL

BDBM50006805(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)copy SMILEScopy InChI

IC50: 26nMAssay Description:Binding affinity to FLAPMore data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

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BindingDB Entry DOI: 10.7270/Q29C6XGXPubMed PDB

3D Structure (crystal)

Prostaglandin E synthase(Homo sapiens (Human))
Eberhard Karls University Tuebingen

Curated by ChEMBL

BDBM50006805(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)copy SMILEScopy InChI

IC50: 2.11E+3nMAssay Description:Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level...More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

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BindingDB Entry DOI: 10.7270/Q29C6XGXPubMed

Prostaglandin E synthase(Homo sapiens (Human))
Eberhard Karls University Tuebingen

Curated by ChEMBL

BDBM50006805(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)copy SMILEScopy InChI

IC50: 2.00E+3nMAssay Description:Inhibition of mPGES1 in IL1beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

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BindingDB Entry DOI: 10.7270/Q25T3KK7PubMed

Polyunsaturated fatty acid 5-lipoxygenase(Homo sapiens (Human))
Eberhard Karls University Tuebingen

Curated by ChEMBL

BDBM50006805(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)copy SMILEScopy InChI

IC50: 90nMAssay Description:Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presenc...More data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
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BindingDB Entry DOI: 10.7270/Q2DV1K62PubMed

Prostaglandin E synthase(Homo sapiens (Human))
Eberhard Karls University Tuebingen

Curated by ChEMBL

BDBM50006805(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)copy SMILEScopy InChI

IC50: 2.40E+3nMAssay Description:Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 minsMore data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar

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BindingDB Entry DOI: 10.7270/Q2DV1K62PubMed

Targets 11 ▿
- Prostaglandin E synthase 28
- Arachidonate 5-lipoxygenase-activating protein 18
- Polyunsaturated fatty acid 5-lipoxygenase 8
- Prostaglandin G/H synthase 1 4
- Replicase polyprotein 1ab 3
- Prostaglandin G/H synthase 2 2
- Arachidonate 5-lipoxygenase-activating protein/Polyunsaturated fatty acid 5-lipoxygenase 2
- Leukotriene C4 synthase 1
- Macrophage-expressed gene 1 protein 1
- Streptokinase A 1
- Prostaglandin E synthase 2 1
- ...
Publications 38 ▿
- J Med Chem 54: 8013-29 (2011) 7
- J Med Chem 51: 8068-76 (2008) 5
- J Med Chem 59: 5970-86 (2016) 4
- Eur J Med Chem 153: 2-28 (2018) 3
- J Med Chem 54: 4490-507 (2011) 2
- J Med Chem 38: 4538-47 (1995) 2
- J Med Chem 52: 4968-72 (2009) 2
- J Med Chem 35: 2501-24 (1992) 2
- Bioorg Med Chem Lett 20: 1604-9 (2010) 2
- bioRxiv (2020) 2
- Bioorg Med Chem 19: 3394-401 (2011) 2
- Bioorg Med Chem Lett 6: 1547-1552 (1996) 2
- Eur J Med Chem 48: 153-63 (2012) 2
- Bioorg Med Chem Lett 23: 907-11 (2013) 2
- J Med Chem 56: 9031-44 (2013) 2
- Eur J Med Chem 94: 132-9 (2015) 1
- J Nat Prod 77: 1445-51 (2014) 1
- J Med Chem 55: 8958-62 (2012) 1
- Bioorg Med Chem Lett 24: 5418-22 (2015) 1
- Bioorg Med Chem 17: 7924-32 (2009) 1
- Bioorg Med Chem 23: 4839-45 (2015) 1
- PubChem Bioassay (2009) 1
- Chem Biol Drug Des 83: 670-81 (2014) 1
- Bioorg Med Chem Lett 15: 3352-5 (2005) 1
- Bioorg Med Chem Lett 21: 1329-33 (2011) 1
- Bioorg Med Chem 20: 3728-41 (2012) 1
- Bioorg Med Chem Lett 26: 94-9 (2015) 1
- Bioorg Med Chem Lett 22: 7335-9 (2012) 1
- Bioorg Med Chem 24: 820-6 (2016) 1
- J Nat Prod 80: 699-706 (2017) 1
- Eur J Med Chem 150: 876-899 (2018) 1
- J Nat Prod 80: 731-734 (2017) 1
- Bioorg Med Chem Lett 2: 1395-1398 (1992) 1
- Bioorg Med Chem Lett 23: 75-80 (2012) 1
- J Med Chem 39: 2629-54 (1996) 1
- J Nat Prod 74: 1779-86 (2011) 1
- J Med Chem 56: 3296-309 (2013) 1
- J Med Chem 51: 4059-67 (2008) 1
Institutions 28 ▿
- [Amira Pharmaceuticals] 7
- [Eberhard-Karls-University Tuebingen, Eberhard Karls University Tuebingen] 5
- [Eberhard-Karls-University Tuebingen, Eberhard Karls University Tuebingen] 5
- [University Jena, TBA, Merck Frosst Centre for Therapeutic Research] 4
- [University Jena, TBA, Merck Frosst Centre for Therapeutic Research] 4
- [University Jena, TBA, Merck Frosst Centre for Therapeutic Research] 4
- [Goethe-University Frankfurt, Abdul Wali Khan University Mardan] 3
- [Goethe-University Frankfurt, Abdul Wali Khan University Mardan] 3
- [Pfizer Inc., Wyeth-Ayerst Research, Kyung Hee University, Gazi University, University of M£nster, University of Innsbruck, National Institutes of Health, ZAFES/LiFF/Goethe-University Frankfurt, Pfizer Inc. St. Louis Laboratory] 2
- [Pfizer Inc., Wyeth-Ayerst Research, Kyung Hee University, Gazi University, University of M£nster, University of Innsbruck, National Institutes of Health, ZAFES/LiFF/Goethe-University Frankfurt, Pfizer Inc. St. Louis Laboratory] 2
- [Pfizer Inc., Wyeth-Ayerst Research, Kyung Hee University, Gazi University, University of M£nster, University of Innsbruck, National Institutes of Health, ZAFES/LiFF/Goethe-University Frankfurt, Pfizer Inc. St. Louis Laboratory] 2
- [Pfizer Inc., Wyeth-Ayerst Research, Kyung Hee University, Gazi University, University of M£nster, University of Innsbruck, National Institutes of Health, ZAFES/LiFF/Goethe-University Frankfurt, Pfizer Inc. St. Louis Laboratory] 2
- [Pfizer Inc., Wyeth-Ayerst Research, Kyung Hee University, Gazi University, University of M£nster, University of Innsbruck, National Institutes of Health, ZAFES/LiFF/Goethe-University Frankfurt, Pfizer Inc. St. Louis Laboratory] 2
- [Pfizer Inc., Wyeth-Ayerst Research, Kyung Hee University, Gazi University, University of M£nster, University of Innsbruck, National Institutes of Health, ZAFES/LiFF/Goethe-University Frankfurt, Pfizer Inc. St. Louis Laboratory] 2
- [Pfizer Inc., Wyeth-Ayerst Research, Kyung Hee University, Gazi University, University of M£nster, University of Innsbruck, National Institutes of Health, ZAFES/LiFF/Goethe-University Frankfurt, Pfizer Inc. St. Louis Laboratory] 2
- [Pfizer Inc., Wyeth-Ayerst Research, Kyung Hee University, Gazi University, University of M£nster, University of Innsbruck, National Institutes of Health, ZAFES/LiFF/Goethe-University Frankfurt, Pfizer Inc. St. Louis Laboratory] 2
- [Pfizer Inc., Wyeth-Ayerst Research, Kyung Hee University, Gazi University, University of M£nster, University of Innsbruck, National Institutes of Health, ZAFES/LiFF/Goethe-University Frankfurt, Pfizer Inc. St. Louis Laboratory] 2
- [Abbott Laboratories, University of Tuebingen, Dipartimento di Scienze del Farmaco, Universit� del Piemonte Orientale , Largo Donegani 2, 28100 Novara, Italy., Universit£ di Salerno, Peking University, Kookmin University, Eberhard Karls University, University of Athens, Broad Institute, Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia, University of Naples] 1
- [Abbott Laboratories, University of Tuebingen, Dipartimento di Scienze del Farmaco, Universit� del Piemonte Orientale , Largo Donegani 2, 28100 Novara, Italy., Universit£ di Salerno, Peking University, Kookmin University, Eberhard Karls University, University of Athens, Broad Institute, Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia, University of Naples] 1
- [Abbott Laboratories, University of Tuebingen, Dipartimento di Scienze del Farmaco, Universit� del Piemonte Orientale , Largo Donegani 2, 28100 Novara, Italy., Universit£ di Salerno, Peking University, Kookmin University, Eberhard Karls University, University of Athens, Broad Institute, Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia, University of Naples] 1
- [Abbott Laboratories, University of Tuebingen, Dipartimento di Scienze del Farmaco, Universit� del Piemonte Orientale , Largo Donegani 2, 28100 Novara, Italy., Universit£ di Salerno, Peking University, Kookmin University, Eberhard Karls University, University of Athens, Broad Institute, Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia, University of Naples] 1
- [Abbott Laboratories, University of Tuebingen, Dipartimento di Scienze del Farmaco, Universit� del Piemonte Orientale , Largo Donegani 2, 28100 Novara, Italy., Universit£ di Salerno, Peking University, Kookmin University, Eberhard Karls University, University of Athens, Broad Institute, Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia, University of Naples] 1
- [Abbott Laboratories, University of Tuebingen, Dipartimento di Scienze del Farmaco, Universit� del Piemonte Orientale , Largo Donegani 2, 28100 Novara, Italy., Universit£ di Salerno, Peking University, Kookmin University, Eberhard Karls University, University of Athens, Broad Institute, Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia, University of Naples] 1
- [Abbott Laboratories, University of Tuebingen, Dipartimento di Scienze del Farmaco, Universit� del Piemonte Orientale , Largo Donegani 2, 28100 Novara, Italy., Universit£ di Salerno, Peking University, Kookmin University, Eberhard Karls University, University of Athens, Broad Institute, Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia, University of Naples] 1
- [Abbott Laboratories, University of Tuebingen, Dipartimento di Scienze del Farmaco, Universit� del Piemonte Orientale , Largo Donegani 2, 28100 Novara, Italy., Universit£ di Salerno, Peking University, Kookmin University, Eberhard Karls University, University of Athens, Broad Institute, Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia, University of Naples] 1
- [Abbott Laboratories, University of Tuebingen, Dipartimento di Scienze del Farmaco, Universit� del Piemonte Orientale , Largo Donegani 2, 28100 Novara, Italy., Universit£ di Salerno, Peking University, Kookmin University, Eberhard Karls University, University of Athens, Broad Institute, Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia, University of Naples] 1
- [Abbott Laboratories, University of Tuebingen, Dipartimento di Scienze del Farmaco, Universit� del Piemonte Orientale , Largo Donegani 2, 28100 Novara, Italy., Universit£ di Salerno, Peking University, Kookmin University, Eberhard Karls University, University of Athens, Broad Institute, Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia, University of Naples] 1
- [Abbott Laboratories, University of Tuebingen, Dipartimento di Scienze del Farmaco, Universit� del Piemonte Orientale , Largo Donegani 2, 28100 Novara, Italy., Universit£ di Salerno, Peking University, Kookmin University, Eberhard Karls University, University of Athens, Broad Institute, Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia, University of Naples] 1
Affinity: 2.2 to 5.8E+4 nM▿
- IC50 67
- EC50 2
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 0
Catalog Cmpds: 1