BindingDB

null

SMILES CC(N(O)C(N)=O)c1cc2ccccc2s1

InChI Key InChIKey=MWLSOWXNZPKENC-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50000541

Cytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL

BDBM50000541((+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea |...)copy SMILEScopy InChI

Ki: 1.17E+5nMAssay Description:Mechanism based inhibition of human cytochrome P450 1A2 measured by phenacetin O-deethylation (POD) More data for this Ligand-Target Pair

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

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PC cid PC sid Patents Similars

Details
BindingDB Entry DOI: 10.7270/Q2VQ33X3PubMed DrugBank

Targets 20 ▿
- Polyunsaturated fatty acid 5-lipoxygenase 114
- Bile salt export pump 4
- Arachidonate 5-lipoxygenase-activating protein 3
- Leukotriene A-4 hydrolase 2
- Polyunsaturated fatty acid lipoxygenase ALOX15 2
- Prostaglandin G/H synthase 1 2
- Prostaglandin G/H synthase 1/2 2
- Prostaglandin G/H synthase 2 1
- Leukotriene B4 receptor 1 1
- Leukotriene B4 receptor 2 1
- ATP-binding cassette sub-family C member 3 1
- ATP-binding cassette sub-family C member 4 1
- Polyunsaturated fatty acid lipoxygenase ALOX12 1
- Thromboxane-A synthase 1
- ATP-binding cassette sub-family C member 2 1
- Cytochrome P450 1A2 1
- Bifunctional epoxide hydrolase 2 1
- Prostaglandin E synthase 1
- Phospholipase A2, membrane associated 1
- Tumor necrosis factor ligand superfamily member 11 1
Publications 50 ▿
- J Med Chem 36: 3580-94 (1994) 7
- Toxicol Sci 136: 216-41 (2013) 4
- Bioorg Med Chem 27: 604-619 (2019) 4
- Eur J Med Chem 67: 269-79 (2013) 4
- J Med Chem 57: 3715-23 (2014) 3
- J Med Chem 55: 2597-605 (2012) 3
- Bioorg Med Chem 18: 3910-24 (2010) 3
- Eur J Med Chem 94: 132-9 (2015) 3
- Bioorg Med Chem Lett 12: 779-82 (2002) 3
- Bioorg Med Chem Lett 2: 1079-1084 (1992) 3
- Bioorg Med Chem 20: 3575-83 (2012) 2
- J Nat Prod 82: 3311-3320 (2019) 2
- J Med Chem 54: 8013-29 (2011) 2
- J Med Chem 40: 1955-68 (1997) 2
- Eur J Med Chem 81: 492-8 (2014) 2
- Bioorg Med Chem Lett 15: 1083-5 (2005) 2
- Bioorg Med Chem 22: 2396-402 (2014) 2
- Eur J Med Chem 179: 347-357 (2019) 2
- J Med Chem 40: 819-24 (1997) 2
- Bioorg Med Chem 25: 4533-4552 (2017) 2
- J Nat Prod 82: 2544-2549 (2019) 2
- J Nat Prod 80: 699-706 (2017) 2
- Bioorg Med Chem 23: 7069-78 (2015) 2
- J Med Chem 56: 9031-44 (2013) 2
- J Med Chem 38: 68-75 (1995) 2
- Eur J Med Chem 113: 1-10 (2016) 2
- Eur J Med Chem 101: 573-83 (2015) 2
- Drug Metab Dispos 40: 130-8 (2011) 2
- J Med Chem 43: 721-35 (2000) 2
- Bioorg Med Chem Lett 4: 549-552 (1994) 2
- J Med Chem 39: 3148-57 (1996) 1
- Bioorg Med Chem 20: 5027-32 (2012) 1
- J Med Chem 51: 8068-76 (2008) 1
- J Med Chem 56: 1777-81 (2013) 1
- Bioorg Med Chem 22: 1642-8 (2014) 1
- J Med Chem 37: 512-8 (1994) 1
- Eur J Med Chem 169: 168-184 (2019) 1
- J Nat Prod 82: 1839-1848 (2019) 1
- Eur J Med Chem 158: 34-50 (2018) 1
- Chem Biol Drug Des 80: 89-98 (2012) 1
- Bioorg Med Chem Lett 14: 2265-8 (2004) 1
- J Med Chem 39: 3929-37 (1996) 1
- J Med Chem 39: 3951-70 (1996) 1
- J Nat Prod 77: 441-5 (2014) 1
- J Med Chem 35: 2501-24 (1992) 1
- J Med Chem 41: 1970-9 (1998) 1
- J Med Chem 38: 4768-75 (1996) 1
- Curr Drug Metab 6: 413-54 (2005) 1
- J Med Chem 37: 1153-64 (1994) 1
- Bioorg Med Chem Lett 2: 1699-1702 (1992) 1
- ...
Institutions 38 ▿
- [Ciba-Geigy Corporation] 7
- [TBA] 6
- [Abbott Laboratories, Peking University, Vellore Institute of Technology, University of Naples] 5
- [Abbott Laboratories, Peking University, Vellore Institute of Technology, University of Naples] 5
- [Abbott Laboratories, Peking University, Vellore Institute of Technology, University of Naples] 5
- [Abbott Laboratories, Peking University, Vellore Institute of Technology, University of Naples] 5
- [University of Salerno, Amgen Inc] 4
- [University of Salerno, Amgen Inc] 4
- [Laboratoires Innothera, Merck Frosst Centre for Therapeutic Research, UCB Research, Friedrich-Schiller-University, Goethe-University Frankfurt, University of Athens, Universit£ Lille-Nord de France] 3
- [Laboratoires Innothera, Merck Frosst Centre for Therapeutic Research, UCB Research, Friedrich-Schiller-University, Goethe-University Frankfurt, University of Athens, Universit£ Lille-Nord de France] 3
- [Laboratoires Innothera, Merck Frosst Centre for Therapeutic Research, UCB Research, Friedrich-Schiller-University, Goethe-University Frankfurt, University of Athens, Universit£ Lille-Nord de France] 3
- [Laboratoires Innothera, Merck Frosst Centre for Therapeutic Research, UCB Research, Friedrich-Schiller-University, Goethe-University Frankfurt, University of Athens, Universit£ Lille-Nord de France] 3
- [Laboratoires Innothera, Merck Frosst Centre for Therapeutic Research, UCB Research, Friedrich-Schiller-University, Goethe-University Frankfurt, University of Athens, Universit£ Lille-Nord de France] 3
- [Laboratoires Innothera, Merck Frosst Centre for Therapeutic Research, UCB Research, Friedrich-Schiller-University, Goethe-University Frankfurt, University of Athens, Universit£ Lille-Nord de France] 3
- [Laboratoires Innothera, Merck Frosst Centre for Therapeutic Research, UCB Research, Friedrich-Schiller-University, Goethe-University Frankfurt, University of Athens, Universit£ Lille-Nord de France] 3
- [ZAFES/LiFF/OSF Goethe-University Frankfurt, Sookmyung Women's University, Indo-Soviet Friendship College of Pharmacy (ISFCP), Amira Pharmaceuticals, Osaka University , CIBA-GEIGY Corporation, University of Ferrara, Gazi University, Searle Research and Development, AstraZeneca, Institute for Natural Product Research and Infection Biology e.V., Universit£ de Moncton] 2
- [ZAFES/LiFF/OSF Goethe-University Frankfurt, Sookmyung Women's University, Indo-Soviet Friendship College of Pharmacy (ISFCP), Amira Pharmaceuticals, Osaka University , CIBA-GEIGY Corporation, University of Ferrara, Gazi University, Searle Research and Development, AstraZeneca, Institute for Natural Product Research and Infection Biology e.V., Universit£ de Moncton] 2
- [ZAFES/LiFF/OSF Goethe-University Frankfurt, Sookmyung Women's University, Indo-Soviet Friendship College of Pharmacy (ISFCP), Amira Pharmaceuticals, Osaka University , CIBA-GEIGY Corporation, University of Ferrara, Gazi University, Searle Research and Development, AstraZeneca, Institute for Natural Product Research and Infection Biology e.V., Universit£ de Moncton] 2
- [ZAFES/LiFF/OSF Goethe-University Frankfurt, Sookmyung Women's University, Indo-Soviet Friendship College of Pharmacy (ISFCP), Amira Pharmaceuticals, Osaka University , CIBA-GEIGY Corporation, University of Ferrara, Gazi University, Searle Research and Development, AstraZeneca, Institute for Natural Product Research and Infection Biology e.V., Universit£ de Moncton] 2
- [ZAFES/LiFF/OSF Goethe-University Frankfurt, Sookmyung Women's University, Indo-Soviet Friendship College of Pharmacy (ISFCP), Amira Pharmaceuticals, Osaka University , CIBA-GEIGY Corporation, University of Ferrara, Gazi University, Searle Research and Development, AstraZeneca, Institute for Natural Product Research and Infection Biology e.V., Universit£ de Moncton] 2
- [ZAFES/LiFF/OSF Goethe-University Frankfurt, Sookmyung Women's University, Indo-Soviet Friendship College of Pharmacy (ISFCP), Amira Pharmaceuticals, Osaka University , CIBA-GEIGY Corporation, University of Ferrara, Gazi University, Searle Research and Development, AstraZeneca, Institute for Natural Product Research and Infection Biology e.V., Universit£ de Moncton] 2
- [ZAFES/LiFF/OSF Goethe-University Frankfurt, Sookmyung Women's University, Indo-Soviet Friendship College of Pharmacy (ISFCP), Amira Pharmaceuticals, Osaka University , CIBA-GEIGY Corporation, University of Ferrara, Gazi University, Searle Research and Development, AstraZeneca, Institute for Natural Product Research and Infection Biology e.V., Universit£ de Moncton] 2
- [ZAFES/LiFF/OSF Goethe-University Frankfurt, Sookmyung Women's University, Indo-Soviet Friendship College of Pharmacy (ISFCP), Amira Pharmaceuticals, Osaka University , CIBA-GEIGY Corporation, University of Ferrara, Gazi University, Searle Research and Development, AstraZeneca, Institute for Natural Product Research and Infection Biology e.V., Universit£ de Moncton] 2
- [ZAFES/LiFF/OSF Goethe-University Frankfurt, Sookmyung Women's University, Indo-Soviet Friendship College of Pharmacy (ISFCP), Amira Pharmaceuticals, Osaka University , CIBA-GEIGY Corporation, University of Ferrara, Gazi University, Searle Research and Development, AstraZeneca, Institute for Natural Product Research and Infection Biology e.V., Universit£ de Moncton] 2
- [ZAFES/LiFF/OSF Goethe-University Frankfurt, Sookmyung Women's University, Indo-Soviet Friendship College of Pharmacy (ISFCP), Amira Pharmaceuticals, Osaka University , CIBA-GEIGY Corporation, University of Ferrara, Gazi University, Searle Research and Development, AstraZeneca, Institute for Natural Product Research and Infection Biology e.V., Universit£ de Moncton] 2
- [ZAFES/LiFF/OSF Goethe-University Frankfurt, Sookmyung Women's University, Indo-Soviet Friendship College of Pharmacy (ISFCP), Amira Pharmaceuticals, Osaka University , CIBA-GEIGY Corporation, University of Ferrara, Gazi University, Searle Research and Development, AstraZeneca, Institute for Natural Product Research and Infection Biology e.V., Universit£ de Moncton] 2
- [ZAFES/LiFF/OSF Goethe-University Frankfurt, Sookmyung Women's University, Indo-Soviet Friendship College of Pharmacy (ISFCP), Amira Pharmaceuticals, Osaka University , CIBA-GEIGY Corporation, University of Ferrara, Gazi University, Searle Research and Development, AstraZeneca, Institute for Natural Product Research and Infection Biology e.V., Universit£ de Moncton] 2
- [Groningen Research Institute of Pharmacy, Korea Research Institute of Chemical Technology, Eisai Company Ltd., Czech Academy of Sciences, Wyeth-Ayerst Research, University of Virginia, F. Hoffmann-La Roche Ltd., Eberhard-Karls-University Tuebingen, Nanjing University, SmithKline Beecham Pharmaceuticals, Guru Nanak Dev University] 1
- [Groningen Research Institute of Pharmacy, Korea Research Institute of Chemical Technology, Eisai Company Ltd., Czech Academy of Sciences, Wyeth-Ayerst Research, University of Virginia, F. Hoffmann-La Roche Ltd., Eberhard-Karls-University Tuebingen, Nanjing University, SmithKline Beecham Pharmaceuticals, Guru Nanak Dev University] 1
- [Groningen Research Institute of Pharmacy, Korea Research Institute of Chemical Technology, Eisai Company Ltd., Czech Academy of Sciences, Wyeth-Ayerst Research, University of Virginia, F. Hoffmann-La Roche Ltd., Eberhard-Karls-University Tuebingen, Nanjing University, SmithKline Beecham Pharmaceuticals, Guru Nanak Dev University] 1
- [Groningen Research Institute of Pharmacy, Korea Research Institute of Chemical Technology, Eisai Company Ltd., Czech Academy of Sciences, Wyeth-Ayerst Research, University of Virginia, F. Hoffmann-La Roche Ltd., Eberhard-Karls-University Tuebingen, Nanjing University, SmithKline Beecham Pharmaceuticals, Guru Nanak Dev University] 1
- [Groningen Research Institute of Pharmacy, Korea Research Institute of Chemical Technology, Eisai Company Ltd., Czech Academy of Sciences, Wyeth-Ayerst Research, University of Virginia, F. Hoffmann-La Roche Ltd., Eberhard-Karls-University Tuebingen, Nanjing University, SmithKline Beecham Pharmaceuticals, Guru Nanak Dev University] 1
- [Groningen Research Institute of Pharmacy, Korea Research Institute of Chemical Technology, Eisai Company Ltd., Czech Academy of Sciences, Wyeth-Ayerst Research, University of Virginia, F. Hoffmann-La Roche Ltd., Eberhard-Karls-University Tuebingen, Nanjing University, SmithKline Beecham Pharmaceuticals, Guru Nanak Dev University] 1
- [Groningen Research Institute of Pharmacy, Korea Research Institute of Chemical Technology, Eisai Company Ltd., Czech Academy of Sciences, Wyeth-Ayerst Research, University of Virginia, F. Hoffmann-La Roche Ltd., Eberhard-Karls-University Tuebingen, Nanjing University, SmithKline Beecham Pharmaceuticals, Guru Nanak Dev University] 1
- [Groningen Research Institute of Pharmacy, Korea Research Institute of Chemical Technology, Eisai Company Ltd., Czech Academy of Sciences, Wyeth-Ayerst Research, University of Virginia, F. Hoffmann-La Roche Ltd., Eberhard-Karls-University Tuebingen, Nanjing University, SmithKline Beecham Pharmaceuticals, Guru Nanak Dev University] 1
- [Groningen Research Institute of Pharmacy, Korea Research Institute of Chemical Technology, Eisai Company Ltd., Czech Academy of Sciences, Wyeth-Ayerst Research, University of Virginia, F. Hoffmann-La Roche Ltd., Eberhard-Karls-University Tuebingen, Nanjing University, SmithKline Beecham Pharmaceuticals, Guru Nanak Dev University] 1
- [Groningen Research Institute of Pharmacy, Korea Research Institute of Chemical Technology, Eisai Company Ltd., Czech Academy of Sciences, Wyeth-Ayerst Research, University of Virginia, F. Hoffmann-La Roche Ltd., Eberhard-Karls-University Tuebingen, Nanjing University, SmithKline Beecham Pharmaceuticals, Guru Nanak Dev University] 1
- [Groningen Research Institute of Pharmacy, Korea Research Institute of Chemical Technology, Eisai Company Ltd., Czech Academy of Sciences, Wyeth-Ayerst Research, University of Virginia, F. Hoffmann-La Roche Ltd., Eberhard-Karls-University Tuebingen, Nanjing University, SmithKline Beecham Pharmaceuticals, Guru Nanak Dev University] 1
- ...
Affinity: 1.0E+2 to 1.0E+6 nM▿
- Ki 1
- IC50 140
- EC50 1
- Affinity ≤ nM
Xtal structures: 0
Docked structures: 0
Catalog Cmpds: 1