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Items: 27


Synthesis and Pharmacological Evaluation of Triazolopyrimidinone Derivatives as Noncompetitive, Intracellular Antagonists for CC Chemokine Receptors 2 and 5.

Ortiz Zacarías NV, van Veldhoven JPD, den Hollander LS, Dogan B, Openy J, Hsiao YY, Lenselink EB, Heitman LH, IJzerman AP.

J Med Chem. 2019 Dec 26;62(24):11035-11053. doi: 10.1021/acs.jmedchem.9b00742. Epub 2019 Dec 13.


Development of Covalent Ligands for G Protein-Coupled Receptors: A Case for the Human Adenosine A3 Receptor.

Yang X, van Veldhoven JPD, Offringa J, Kuiper BJ, Lenselink EB, Heitman LH, van der Es D, IJzerman AP.

J Med Chem. 2019 Apr 11;62(7):3539-3552. doi: 10.1021/acs.jmedchem.8b02026. Epub 2019 Mar 28.


Comprehensive structure-activity-relationship of azaindoles as highly potent FLT3 inhibitors.

Grimm SH, Gagestein B, Keijzer JF, Liu N, Wijdeven RH, Lenselink EB, Tuin AW, van den Nieuwendijk AMCH, van Westen GJP, van Boeckel CAA, Overkleeft HS, Neefjes J, van der Stelt M.

Bioorg Med Chem. 2019 Mar 1;27(5):692-699. doi: 10.1016/j.bmc.2019.01.006. Epub 2019 Jan 14.


Drug Discovery Maps, a Machine Learning Model That Visualizes and Predicts Kinome-Inhibitor Interaction Landscapes.

Janssen APA, Grimm SH, Wijdeven RHM, Lenselink EB, Neefjes J, van Boeckel CAA, van Westen GJP, van der Stelt M.

J Chem Inf Model. 2019 Mar 25;59(3):1221-1229. doi: 10.1021/acs.jcim.8b00640. Epub 2018 Nov 8.


Pyrrolone Derivatives as Intracellular Allosteric Modulators for Chemokine Receptors: Selective and Dual-Targeting Inhibitors of CC Chemokine Receptors 1 and 2.

Ortiz Zacarías NV, van Veldhoven JPD, Portner L, van Spronsen E, Ullo S, Veenhuizen M, van der Velden WJC, Zweemer AJM, Kreekel RM, Oenema K, Lenselink EB, Heitman LH, IJzerman AP.

J Med Chem. 2018 Oct 25;61(20):9146-9161. doi: 10.1021/acs.jmedchem.8b00605. Epub 2018 Oct 11.


Intracellular Receptor Modulation: Novel Approach to Target GPCRs.

Ortiz Zacarías NV, Lenselink EB, IJzerman AP, Handel TM, Heitman LH.

Trends Pharmacol Sci. 2018 Jun;39(6):547-559. doi: 10.1016/ Epub 2018 Apr 10. Review.


Structure-Affinity Relationships and Structure-Kinetic Relationships of 1,2-Diarylimidazol-4-carboxamide Derivatives as Human Cannabinoid 1 Receptor Antagonists.

Xia L, de Vries H, Lenselink EB, Louvel J, Waring MJ, Cheng L, Pahlén S, Petersson MJ, Schell P, Olsson RI, Heitman LH, Sheppard RJ, IJzerman AP.

J Med Chem. 2017 Dec 14;60(23):9545-9564. doi: 10.1021/acs.jmedchem.7b00861. Epub 2017 Nov 21.


Kinetics of human cannabinoid 1 (CB1) receptor antagonists: Structure-kinetics relationships (SKR) and implications for insurmountable antagonism.

Xia L, de Vries H, Yang X, Lenselink EB, Kyrizaki A, Barth F, Louvel J, Dreyer MK, van der Es D, IJzerman AP, Heitman LH.

Biochem Pharmacol. 2018 May;151:166-179. doi: 10.1016/j.bcp.2017.10.014. Epub 2017 Nov 2.


Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set.

Lenselink EB, Ten Dijke N, Bongers B, Papadatos G, van Vlijmen HWT, Kowalczyk W, IJzerman AP, van Westen GJP.

J Cheminform. 2017 Aug 14;9(1):45. doi: 10.1186/s13321-017-0232-0.


Structure-Affinity Relationships and Structure-Kinetics Relationships of Pyrido[2,1-f]purine-2,4-dione Derivatives as Human Adenosine A3 Receptor Antagonists.

Xia L, Burger WAC, van Veldhoven JPD, Kuiper BJ, van Duijl TT, Lenselink EB, Paasman E, Heitman LH, IJzerman AP.

J Med Chem. 2017 Sep 14;60(17):7555-7568. doi: 10.1021/acs.jmedchem.7b00950. Epub 2017 Aug 30.


Relative Binding Free Energy Calculations Applied to Protein Homology Models.

Cappel D, Hall ML, Lenselink EB, Beuming T, Qi J, Bradner J, Sherman W.

J Chem Inf Model. 2016 Dec 27;56(12):2388-2400. doi: 10.1021/acs.jcim.6b00362. Epub 2016 Nov 18.


A covalent antagonist for the human adenosine A2A receptor.

Yang X, Dong G, Michiels TJM, Lenselink EB, Heitman L, Louvel J, IJzerman AP.

Purinergic Signal. 2017 Jun;13(2):191-201. doi: 10.1007/s11302-016-9549-9. Epub 2016 Dec 3.


In search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptor.

Lenselink EB, Beuming T, van Veen C, Massink A, Sherman W, van Vlijmen HW, IJzerman AP.

J Comput Aided Mol Des. 2016 Oct;30(10):863-874. Epub 2016 Sep 15.


Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening.

Lenselink EB, Jespers W, van Vlijmen HW, IJzerman AP, van Westen GJ.

J Chem Inf Model. 2016 Oct 24;56(10):2053-2060. Epub 2016 Sep 27.


Synthesis and evaluation of N-substituted 2-amino-4,5-diarylpyrimidines as selective adenosine A1 receptor antagonists.

Alachouzos G, Lenselink EB, Mulder-Krieger T, de Vries H, IJzerman AP, Louvel J.

Eur J Med Chem. 2017 Jan 5;125:586-602. doi: 10.1016/j.ejmech.2016.09.081. Epub 2016 Sep 26.


Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation.

Lenselink EB, Louvel J, Forti AF, van Veldhoven JPD, de Vries H, Mulder-Krieger T, McRobb FM, Negri A, Goose J, Abel R, van Vlijmen HWT, Wang L, Harder E, Sherman W, IJzerman AP, Beuming T.

ACS Omega. 2016 Aug 31;1(2):293-304. doi: 10.1021/acsomega.6b00086. Epub 2016 Aug 30.


5'-Substituted Amiloride Derivatives as Allosteric Modulators Binding in the Sodium Ion Pocket of the Adenosine A2A Receptor.

Massink A, Louvel J, Adlere I, van Veen C, Huisman BJ, Dijksteel GS, Guo D, Lenselink EB, Buckley BJ, Matthews H, Ranson M, Kelso M, IJzerman AP.

J Med Chem. 2016 May 26;59(10):4769-77. doi: 10.1021/acs.jmedchem.6b00142. Epub 2016 May 10.


Getting from A to B-exploring the activation motifs of the class B adhesion G protein-coupled receptor subfamily G member 4/GPR112.

Peeters MC, Mos I, Lenselink EB, Lucchesi M, IJzerman AP, Schwartz TW.

FASEB J. 2016 May;30(5):1836-48. doi: 10.1096/fj.201500110. Epub 2016 Jan 28.


Structure-kinetics relationships of Capadenoson derivatives as adenosine A1 receptor agonists.

Louvel J, Guo D, Soethoudt M, Mocking TA, Lenselink EB, Mulder-Krieger T, Heitman LH, IJzerman AP.

Eur J Med Chem. 2015 Aug 28;101:681-91. doi: 10.1016/j.ejmech.2015.07.023. Epub 2015 Jul 15.


Scanning mutagenesis in a yeast system delineates the role of the NPxxY(x)(5,6)F motif and helix 8 of the adenosine A(2B) receptor in G protein coupling.

Liu R, Nahon D, le Roy B, Lenselink EB, IJzerman AP.

Biochem Pharmacol. 2015 Jun 15;95(4):290-300. doi: 10.1016/j.bcp.2015.04.005. Epub 2015 Apr 18.


Sodium ion binding pocket mutations and adenosine A2A receptor function.

Massink A, Gutiérrez-de-Terán H, Lenselink EB, Ortiz Zacarías NV, Xia L, Heitman LH, Katritch V, Stevens RC, IJzerman AP.

Mol Pharmacol. 2015 Feb;87(2):305-13. doi: 10.1124/mol.114.095737. Epub 2014 Dec 3. Erratum in: Mol Pharmacol. 2019 Apr;95(4):462.


Domains for activation and inactivation in G protein-coupled receptors--a mutational analysis of constitutive activity of the adenosine A2B receptor.

Peeters MC, Li Q, Elands R, van Westen GJ, Lenselink EB, Müller CE, IJzerman AP.

Biochem Pharmacol. 2014 Nov 15;92(2):348-57. doi: 10.1016/j.bcp.2014.08.022. Epub 2014 Aug 29.


Proteochemometric modeling in a Bayesian framework.

Cortes-Ciriano I, van Westen GJ, Lenselink EB, Murrell DS, Bender A, Malliavin T.

J Cheminform. 2014 Jun 28;6:35. doi: 10.1186/1758-2946-6-35. eCollection 2014.


Discovery and mapping of an intracellular antagonist binding site at the chemokine receptor CCR2.

Zweemer AJ, Bunnik J, Veenhuizen M, Miraglia F, Lenselink EB, Vilums M, de Vries H, Gibert A, Thiele S, Rosenkilde MM, IJzerman AP, Heitman LH.

Mol Pharmacol. 2014 Oct;86(4):358-68. doi: 10.1124/mol.114.093328. Epub 2014 Jul 14.


Selecting an optimal number of binding site waters to improve virtual screening enrichments against the adenosine A2A receptor.

Lenselink EB, Beuming T, Sherman W, van Vlijmen HW, IJzerman AP.

J Chem Inf Model. 2014 Jun 23;54(6):1737-46. doi: 10.1021/ci5000455. Epub 2014 Jun 3.


A yeast screening method to decipher the interaction between the adenosine A2B receptor and the C-terminus of different G protein α-subunits.

Liu R, Groenewoud NJ, Peeters MC, Lenselink EB, IJzerman AP.

Purinergic Signal. 2014 Sep;10(3):441-53. doi: 10.1007/s11302-014-9407-6. Epub 2014 Jan 26.


Removal of human ether-à-go-go related gene (hERG) K+ channel affinity through rigidity: a case of clofilium analogues.

Louvel J, Carvalho JF, Yu Z, Soethoudt M, Lenselink EB, Klaasse E, Brussee J, Ijzerman AP.

J Med Chem. 2013 Dec 12;56(23):9427-40. doi: 10.1021/jm4010434. Epub 2013 Nov 25.


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