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Structure-based drug design to the discovery of new 2-aminothiazole CDK2 inhibitors

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Title: Structure-based drug design to the discovery of new 2-aminothiazole CDK2 inhibitors
Authors: Vulpetti, Anna1 anna.vulpetti@nervianoms.com, Casale, Elena1, Roletto, Fulvia2, Amici, Raffaella1, Villa, Manuela1, Pevarello, Paolo1
Source: Journal of Molecular Graphics & Modelling. Mar2006, Vol. 24 Issue 5, p341-348. 8p.
Subjects: Cyclin-dependent kinases, Drug design, Hypoglycemic agents, Drug development
Abstract: Abstract: N-(5-Bromo-1,3-thiazol-2-yl)butanamide (compound 1) was found active (IC50 =808nM) in a high throughput screening (HTS) for CDK2 inhibitors. By exploiting crystal structures of several complexes between CDK2 and inhibitors and applying structure-based drug design (SBDD), we rapidly discovered a very potent and selective CDK2 inhibitor 4-[(5-isopropyl-1,3-thiazol-2-yl)amino] benzenesulfonamide (compound 4, IC50 =20nM). The syntheses, structure-based analog design, kinases inhibition data and X-ray crystallographic structures of CDK2/inhibitor complexes are reported. [Copyright &y& Elsevier]
Copyright of Journal of Molecular Graphics & Modelling is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 19917382
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: Structure-based drug design to the discovery of new 2-aminothiazole CDK2 inhibitors
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  Data: <searchLink fieldCode="AR" term="%22Vulpetti%2C+Anna%22">Vulpetti, Anna</searchLink><relatesTo>1</relatesTo><i> anna.vulpetti@nervianoms.com</i><br /><searchLink fieldCode="AR" term="%22Casale%2C+Elena%22">Casale, Elena</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Roletto%2C+Fulvia%22">Roletto, Fulvia</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Amici%2C+Raffaella%22">Amici, Raffaella</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Villa%2C+Manuela%22">Villa, Manuela</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Pevarello%2C+Paolo%22">Pevarello, Paolo</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Graphics+%26+Modelling%22">Journal of Molecular Graphics & Modelling</searchLink>. Mar2006, Vol. 24 Issue 5, p341-348. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Cyclin-dependent+kinases%22">Cyclin-dependent kinases</searchLink><br /><searchLink fieldCode="DE" term="%22Drug+design%22">Drug design</searchLink><br /><searchLink fieldCode="DE" term="%22Hypoglycemic+agents%22">Hypoglycemic agents</searchLink><br /><searchLink fieldCode="DE" term="%22Drug+development%22">Drug development</searchLink>
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  Label: Abstract
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  Data: Abstract: N-(5-Bromo-1,3-thiazol-2-yl)butanamide (compound 1) was found active (IC50 =808nM) in a high throughput screening (HTS) for CDK2 inhibitors. By exploiting crystal structures of several complexes between CDK2 and inhibitors and applying structure-based drug design (SBDD), we rapidly discovered a very potent and selective CDK2 inhibitor 4-[(5-isopropyl-1,3-thiazol-2-yl)amino] benzenesulfonamide (compound 4, IC50 =20nM). The syntheses, structure-based analog design, kinases inhibition data and X-ray crystallographic structures of CDK2/inhibitor complexes are reported. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Molecular Graphics & Modelling is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=19917382
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        Value: 10.1016/j.jmgm.2005.09.012
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      – Code: eng
        Text: English
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        PageCount: 8
        StartPage: 341
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      – SubjectFull: Drug design
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      – SubjectFull: Hypoglycemic agents
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              Text: Mar2006
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