I.J.P. de Esch

prof. dr.

19972019
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Research Output 1997 2019

2019

Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors

de Heuvel, E., Singh, A. K., Edink, E., van der Meer, T., van der Woude, M., Sadek, P., Krell-Jørgensen, M. P., van den Bergh, T., Veerman, J., Caljon, G., Kalejaiye, T. D., Wijtmans, M., Maes, L., de Koning, H. P., Jan Sterk, G., Siderius, M., de Esch, I. J. P., Brown, D. G. & Leurs, R., 18 Jun 2019, In : Bioorganic and Medicinal Chemistry. p. 1-15 15 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Trypanosoma brucei brucei
Phosphoric Diester Hydrolases
Parasites
Cyclic Nucleotides
Cytotoxicity

Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2)

de Heuvel, E., Singh, A. K., Boronat, P., Kooistra, A. J., van der Meer, T., Sadek, P., Blaazer, A. R., Shaner, N. C., Bindels, D. S., Caljon, G., Maes, L., Sterk, G. J., Siderius, M., Oberholzer, M., de Esch, I. J. P., Brown, D. G. & Leurs, R., 15 Sep 2019, In : Bioorganic and Medicinal Chemistry. 27, 18, p. 4013-4029 17 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Phosphodiesterase Inhibitors
Parasites
African Trypanosomiasis
Trypanosoma brucei brucei
Trypanosomiasis

A Photoswitchable Agonist for the Histamine H 3 Receptor, a Prototypic Family A G-Protein-Coupled Receptor

Hauwert, N. J., Mocking, T. A. M., Da Costa Pereira, D., Lion, K., Huppelschoten, Y., Vischer, H. F., De Esch, I. J. P., Wijtmans, M. & Leurs, R., 26 Mar 2019, In : Angewandte Chemie - International Edition. 58, 14, p. 4531-4535 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Histamine Agonists
G-Protein-Coupled Receptors
Histamine
Proteins
Chemical activation

Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen

AstraZeneca-Sanger Drug Combination DREAM Consortium, 1 Dec 2019, In : Nature Communications. 10, 1, 2674.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Pharmacogenetics
Drug Combinations
drugs
cancer
predictions

Identification of Phenylpyrazolone Dimers as a New Class of Anti-Trypanosoma cruzi Agents

Sijm, M., Siciliano de Araújo, J., Ramos Llorca, A., Orrling, K., Stiny, L., Matheeussen, A., Maes, L., de Esch, I. J. P., de Nazaré Correia Soeiro, M., Sterk, G. J. & Leurs, R., 1 Jan 2019, In : ChemMedChem. 14, 18, p. 1662-1668 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Trypanosoma cruzi
Dimers
Nifurtimox
Chagas Disease
Libraries

Interrogating the essential bacterial cell division protein FtsQ with fragments using target immobilized NMR screening (TINS)

Glas, M., Eiso, A. B., Hollander, J., Siegal, G., Luirink, J. & de Esch, I., 1 Aug 2019, In : International Journal of Molecular Sciences. 20, 15, 3684.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
cell division
Cell Division
affinity
Screening
screening

Phenyldihydropyrazolones as Novel Lead Compounds Against Trypanosoma cruzi

Sijm, M., Siciliano De Araújo, J., Kunz, S., Schroeder, S., Edink, E., Orrling, K. M., Matheeussen, A., Van De Meer, T., Sadek, P., Custers, H., Cotillo, I., Martin, J. J., Siderius, M., Maes, L., Brown, D. G., De Nazaré Correia Soeiro, M., Sterk, G. J., De Esch, I. J. P. & Leurs, R., 10 Apr 2019, In : ACS Omega. 4, 4, p. 6585-6596 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Lead compounds
Phosphoric Diester Hydrolases
Pharmaceutical Preparations
Phosphodiesterase 4 Inhibitors
Enzyme inhibition

Route to prolonged residence time at the histamine H1 receptor: Growing from desloratadine to rupatadine

Bosma, R., Wang, Z., Kooistra, A. J., Bushby, N., Kuhne, S., Van Den Bor, J., Waring, M. J., De Graaf, C., De Esch, I. J., Vischer, H. F., Sheppard, R. J., Wijtmans, M. & Leurs, R., 25 Jul 2019, In : Journal of Medicinal Chemistry. 62, 14, p. 6630-6644 15 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine H1 Receptors
Pharmaceutical Preparations
Amines
Ligands
rupatadine

Screening of a PDE-focused library identifies imidazoles with in vitro and in vivo antischistosomal activity

Botros, S. S., William, S., Sabra, A. N. A., El-Lakkany, N. M., Seif el-Din, S. H., García-Rubia, A., Sebastián-Pérez, V., Blaazer, A. R., de Heuvel, E., Sijm, M., Zheng, Y., Salado, I. G., Munday, J. C., Maes, L., de Esch, I. J. P., Sterk, G. J., Augustyns, K., Leurs, R., Gil, C. & De Koning, H. P., Apr 2019, In : International Journal for Parasitology: Drugs and Drug Resistance. 9, p. 35-43 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Imidazoles
Eggs
Libraries
Praziquantel
Schistosoma mansoni

Structure-based exploration and pharmacological evaluation of N-substituted piperidin-4-yl-methanamine CXCR4 chemokine receptor antagonists

Adlere, I., Sun, S., Zarca, A., Roumen, L., Gozelle, M., Viciano Perpiñá, C., Caspar, B., Arimont, M., Bebelman, J. P., Briddon, S. J., Hoffmann, C., Hill, S. J., Smit, M. J., Vischer, H. F., Wijtmans, M., de Graaf, C., de Esch, I. J. P. & Leurs, R., 15 Jan 2019, In : European Journal of Medicinal Chemistry. 162, p. 631-649 19 p.

Research output: Contribution to JournalArticleAcademicpeer-review

CXCR4 Receptors
Quantitative Structure-Activity Relationship
Chemokine Receptors
Screening
Pharmacology
2018

Aminergic GPCR-Ligand Interactions: A Chemical and Structural Map of Receptor Mutation Data

Vass, M., Podlewska, S., De Esch, I. J. P., Bojarski, A. J., Leurs, R., Kooistra, A. J. & De Graaf, C., 17 Oct 2018, In : Journal of Medicinal Chemistry. 56 p.

Research output: Contribution to JournalArticleAcademicpeer-review

G-Protein-Coupled Receptors
Ligands
Mutation
Drug Discovery
Site-Directed Mutagenesis

A Structural Framework for GPCR Chemogenomics: What’s In a Residue Number?

Vass, M., Kooistra, A. J., Verhoeven, S., Gloriam, D., de Esch, I. J. P. & de Graaf, C., 2018, Computational Methods for GPCR Drug Discovery. Heifetz, A. (ed.). Humana Press Inc, p. 73-113 41 p. (Methods in Molecular Biology; vol. 1705).

Research output: Chapter in Book / Report / Conference proceedingChapterAcademicpeer-review

G-Protein-Coupled Receptors
Binding Sites
Ligands
Workflow
Mutation

Design and synthesis of tool compounds to probe GPCRs

Kuhne, S., 2018, 248 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File

Fragment-to-Lead Medicinal Chemistry Publications in 2017

Mortenson, P. N., Erlanson, D. A., De Esch, I. J. P., Jahnke, W. & Johnson, C. N., 21 Nov 2018, In : Journal of Medicinal Chemistry. p. 1-16 16 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Pharmaceutical Chemistry
Publications
Lead
Datasets

Photoswitching the Efficacy of a Small-Molecule Ligand for a Peptidergic GPCR: from Antagonism to Agonism

Gómez-Santacana, X., de Munnik, S. M., Vijayachandran, P., Da Costa Pereira, D., Bebelman, J. P. M., de Esch, I. J. P., Vischer, H. F., Wijtmans, M. & Leurs, R., 3 Sep 2018, In : Angewandte Chemie - International Edition. 57, 36, p. 11608-11612 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Ligands
Molecules
Chemical activation
Electrophysiology
Proteins

Synthesis and Characterization of a Bidirectional Photoswitchable Antagonist Toolbox for Real-Time GPCR Photopharmacology

Hauwert, N. J., Mocking, T. A. M., Da Costa Pereira, D., Kooistra, A. J., Wijnen, L. M., Vreeker, G. C. M., Verweij, E. W. E., De Boer, A. H., Smit, M. J., De Graaf, C., Vischer, H. F., De Esch, I. J. P., Wijtmans, M. & Leurs, R., 28 Mar 2018, In : Journal of the American Chemical Society. 140, 12, p. 4232-4243 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Histamine H3 Receptors
G-Protein-Coupled Receptors
Ligands
Proteins
Electrophysiology

Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity

Blaazer, A. R., Singh, A. K., De Heuvel, E., Edink, E., Orrling, K. M., Veerman, J. J. N., Van Den Bergh, T., Jansen, C., Balasubramaniam, E., Mooij, W. J., Custers, H., Sijm, M., Tagoe, D. N. A., Kalejaiye, T. D., Munday, J. C., Tenor, H., Matheeussen, A., Wijtmans, M., Siderius, M., De Graaf, C. & 7 othersMaes, L., De Koning, H. P., Bailey, D. S., Sterk, G. J., De Esch, I. J. P., Brown, D. G. & Leurs, R., 10 May 2018, In : Journal of Medicinal Chemistry. 61, 9, p. 3870-3888 19 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Phosphodiesterase Inhibitors
Phosphoric Diester Hydrolases
Parasites
African Trypanosomiasis
Trypanosoma brucei brucei

When fragments link: a bibliometric perspective on the development of fragment-based drug discovery

Romasanta, A. K. S., van der Sijde, P., Hellsten, I., Hubbard, R. E., Keseru, G. M., van Muijlwijk-Koezen, J. & de Esch, I. J. P., Sep 2018, In : Drug Discovery Today. 23, 9, p. 1596-1609

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Bibliometrics
Drug Discovery
Authorship
Pharmaceutical Chemistry
Physics
2017

1.15 - Structural Chemogenomics Databases to Navigate Protein–Ligand Interaction Space

Kanev, G. K., Kooistra, A. J., de Esch, I. J. P. & de Graaf, C., 2017, 1.15 - Structural Chemogenomics Databases to Navigate Protein–Ligand Interaction Space. Comprehensive Medicinal Chemistry III ed. Elsvier, Vol. 1. p. 444-471

Research output: Chapter in Book / Report / Conference proceedingChapterAcademicpeer-review

Ligands
Proteins
Proteome
Bioactivity
Data mining

3D-e-Chem: Structural Cheminformatics Workflows for Computer-Aided Drug Discovery

Kooistra, A. J., Vass, M., Mcguire, R., Leurs, R., deEsch, I. J. P., Vriend, G., Verhoeven, S. & deGraaf, C., 1 Jan 2017, (Accepted/In press) In : ChemMedChem. 13, 6, p. 614-626

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Workflow
Drug Discovery
Ligands
Computer-Aided Design
Proteins

3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

McGuire, R., Verhoeven, S., Vass, M., Vriend, G., De Esch, I. J. P., Lusher, S. J., Leurs, R., Ridder, L., Kooistra, A. J., Ritschel, T. & de Graaf, C., 27 Feb 2017, In : Journal of Chemical Information and Modeling. 57, 2, p. 115-121 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Ligands
workflow
infrastructure
Proteins
interaction

Structural Analysis of Chemokine Receptor-Ligand Interactions

Arimont, M., Sun, S-L., Leurs, R., Smit, M., De Esch, I. J. P. & de Graaf, C., 22 Jun 2017, In : Journal of Medicinal Chemistry. 60, 12, p. 4735-4779 45 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

Open Access
Chemokine Receptors
Ligands
Molecular Models
Structure-Activity Relationship
Site-Directed Mutagenesis
2016

4,6-diphenylpyridines as promising novel anti-influenza agents targeting the PA-PB1 protein-protein interaction: structure-activity relationships.

Trist, I. M., Nannetti, G., Tintori, C., Fallacara, A. L., Deodato, D., Mercorrelli, B., Palu, G., Wijtmans, M., Gospodova, T., Edink, E. S., Verheij, M. H. P., de Esch, I. J. P., Viteva, L., Loregian, A. & Botta, M., 2016, In : Journal of Medicinal Chemistry. 59, 6, p. 2688-2703

Research output: Contribution to JournalArticleAcademicpeer-review

Structure-Activity Relationship
Human Influenza
Antiviral Agents
Proteins
Pyridines

Educating the science–business professional

Retra, K., van Hoorn, P., van Gogh, A. T. M., Maas, J. N., Rozendal, I., Dekker, J. P., de Esch, I. J. P., Bossink, B. A. G. & van der Sijde, P. C., 2016, In : Industry & Higher Education. 30, 4, p. 302-309

Research output: Contribution to JournalArticleAcademicpeer-review

Function-specific virual screening for GPCR ligands using a combined scoring method.

Kooistra, A. J., Vischer, H. F., McNaught-Flores, D., Leurs, R., de Esch, I. J. P. & de Graaf, C., 2016, In : Scientific Reports. 2016, 6, 28288.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
G-Protein-Coupled Receptors
Screening
Ligands
Molecular interactions
Histamine

Identification of ligand binding hot spots of the histamine H1 receptor following structure-based fragment optimization.

Kuhne, S., Kooistra, A. J., Bosma, R., Bortolato, A., Wijtmans, M., Vischer, H. F., Mason, J. S., de Graaf, C., de Esch, I. J. P. & Leurs, R., 2016, In : Journal of Medicinal Chemistry. 59, 19, p. 9047-9061

Research output: Contribution to JournalArticleAcademicpeer-review

KLIFS: a structural kinase-ligand interaction database.

Kooistra, A. J., Kanev, G. K., van Linden, O. P. J., Leurs, R., de Esch, I. J. P. & de Graaf, C., 2016, In : Nucleic Acids Research. 44, D1, p. D365-D371

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Phosphotransferases
Databases
Ligands
Dermatoglyphics
Protein Kinases

Molecular interaction fingerprints approaches for GPCR drug discovery.

Vass, M., Kooistra, A. J., Ritschel, T., Leurs, R., de Esch, I. J. P. & de Graaf, C., 2016, In : Current Opinion in Pharmacology. 30, p. 59-68

Research output: Contribution to JournalArticleAcademicpeer-review

Dermatoglyphics
Drug Discovery
G-Protein-Coupled Receptors
Ligands
Polypharmacology

PDEStrIAn: A phosphodiesterase structure and ligan interaction annotated database as a tool for structure-based drug design.

Jansen, C. J. W., Kooistra, A. J., Kanev, G. K., Leurs, R., de Esch, I. J. P. & de Graaf, C., 2016, In : Journal of Medicinal Chemistry. 59, 15, p. 7029-7065

Research output: Contribution to JournalArticleAcademicpeer-review

Drug Design
Phosphoric Diester Hydrolases
Databases
Ligands
Dermatoglyphics

Surface plasmon resonance biosensor assay for the analysis of small-molecule inhibitor binding to human and parasitic phosphodiesterases.

Siderius, M. H., Shanmugham, A., England, P., van der Meer, T. K., Bebelman, J. P., Blaazer, A. R., de Esch, I. J. P. & Leurs, R., 2016, In : Analytical Biochemistry. 503, p. 41-49

Research output: Contribution to JournalArticleAcademicpeer-review

Surface Plasmon Resonance
Phosphoric Diester Hydrolases
Surface plasmon resonance
Biosensing Techniques
Biosensors

Synthesis and evaluation of analogs of the phenylpyridazinone NPD-001 as potent trypanosomal TbrPDEB1 phosphodiesterase inhibitors and in vitro trypanocidals.

Veerman, J., van den Bergh, T., Orrling, K. M., Jansen, C. J. W., Cos, P., Maes, L., Chatelain, E., Ioset, J. R., Edink, E. S. E., Tenor, H., Seebeck, T., de Esch, I. J. P., Leurs, R. & Sterk, G. J., 2016, In : Bioorganic and Medicinal Chemistry. 24, 7, p. 1573-1581

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
African Trypanosomiasis
Phosphodiesterase Inhibitors
Parasites
Trypanosoma brucei brucei
Phosphoric Diester Hydrolases
2015

A fluorescent approach for identifying P2X1 ligands

Ruepp, M-D., Brozik, J. A., de Esch, I. J. P., Farndale, R. W., Murrell-Lagnado, R. D. & Thompson, A. J., Nov 2015, In : Neuropharmacology. 98, p. 13-21 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Purinergic P2X1 Receptors
Adenosine Triphosphate
Ligands
Coloring Agents
Purinergic P2Y Receptors

Combinatorial consensus scoring for ligand-based virtual fragment screening: A comparative case study for serotonin 5-HT3A, histamine H1, and Histamine H4 receptors

Schultes, S., Kooistra, A. J., Vischer, H. F., Nijmeijer, S., Haaksma, E. E. J., Leurs, R., De Esch, I. J. P. & de Graaf, C., 26 May 2015, In : Journal of Chemical Information and Modeling. 55, 5, p. 1030-44 15 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine H1 Receptors
Histamine
Serotonin
Screening
Fusion reactions

EPHA4 is overexpressed but not functionally active in Sezary syndrome

Hameetman, L., van der Fits, L., Zoutman, W. H., Out-Luiting, J. J., Siegal, G., de Esch, I. J. P., Vermeer, M. H. & Tensen, C. P., 2015, In : Oncotarget. 6, 31, p. 31868-31876

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Sezary Syndrome
Phosphotransferases
Phosphorylation
Phospho-Specific Antibodies
T-Lymphocytes

Exploring the cxcr3 chemokine receptor with small-molecule antagonists and agonists

Wijtmans, M., Scholten, D., Mooij, W., Smit, M. J., De Esch, I. J. P., de Graaf, C. & Leurs, R., 2015, In : Topics in Medicinal Chemistry. 14, p. 119-185 68 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Chemokine Receptors
Ligands
Chemokines
Mutagenesis
CXCR Receptors

Fragment-based screening in tandem with phenotypic screening provides novel antiparasitic hits

Blaazer, A. R., Orrling, K. M., Shanmugham, A., Jansen, C., Maes, L., Edink, E., Sterk, G. J., Siderius, M., England, P., Bailey, D., de Esch, I. J. P. & Leurs, R., Jan 2015, In : Journal of Biomolecular Screening. 20, 1, p. 131-140 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Antiparasitic Agents
African Trypanosomiasis
Screening
Trypanosoma brucei brucei
Workflow

In silico Medicinal Chemistry: Investigating GPCRs: key regulators of signal transduction and cell function

Kooistra, A. J., 2015

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File
Pharmaceutical Chemistry
Computer Simulation
Signal Transduction

Pharmacological characterization of [3H]VUF11211, a novel radiolabeled small-molecule inverse agonist for the chemokine receptor CXCR3

Scholten, D. J., Wijtmans, M., van Senten, J. R., Custers, H., Stunnenberg, A., de Esch, I. J. P., Smit, M. J. & Leurs, R., Apr 2015, In : Molecular Pharmacology. 87, 4, p. 639-48 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Chemokine Receptors
Pharmacology
Ligands
CXC Chemokines
5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide

Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A β-Adrenoceptor Case Study

Kooistra, A. J., Leurs, R., De Esch, I. J. P. & de Graaf, C., 26 May 2015, In : Journal of Chemical Information and Modeling. 55, 5, p. 1045-61 17 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
G-Protein-Coupled Receptors
Adrenergic Receptors
Dermatoglyphics
Ligands
Proteins

Structure-based virtual screening for fragment-like ligands of the G protein-coupled histamine H4 receptor

Istyastono, E. P., Kooistra, A. J., Vischer, H. F., Kuijer, M., Roumen, L., Nijmeijer, S., Smits, R. A., De Esch, I. J. P., Leurs, R. & de Graaf, C., 1 Jun 2015, In : MedChemComm. 6, 6, p. 1003-1017 15 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Histamine Receptors
GTP-Binding Proteins
Histamine
Screening
Ligands

The Soluble Periplasmic Domains of Escherichia coli Cell Division Proteins FtsQ/FtsB/FtsL Form a Trimeric Complex with Submicromolar Affinity.

Glas, M., van den Berg van Saparoea, H. B., Mclaughlin, S. H., Roseboom, W., Liu, F., Koningstein, G. M., Fish, A., den Blaauwen, T., Heck, A. J., de Jong, L. D., Bitter, W., de Esch, I. J. P. & Luirink, S., 2015, In : Journal of Biological Chemistry. 290, 35, p. 21498-21509

Research output: Contribution to JournalArticleAcademicpeer-review

Cell Division
Escherichia coli
Cells
Proteins
Membranes

Trypanosoma brucei phosphodiesterase B1 as a drug target for Human African Trypanosomiasis

Jansen, C. J. W., 2015

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File
African Trypanosomiasis
Pharmaceutical Preparations
Trypanosoma brucei PDEB1 protein
2014

From three-dimensional GPCR structure to rational ligand discovery

Kooistra, A. J., Leurs, R., De Esch, I. J. P. & de Graaf, C., 2014, G Protein-Coupled Receptors - Modeling and Simulation. Filizola, M. (ed.). Springer New York LLC, p. 129-157 29 p. (Advances in Experimental Medicine and Biology; vol. 796).

Research output: Chapter in Book / Report / Conference proceedingChapterAcademicpeer-review

Ligands
Screening
Workflow
Structural Models
G-Protein-Coupled Receptors

Identification of Overlapping, but Differential Binding Sites for the High-affinity CXCR3 antagonists NBI-74330 and VUF11211

Scholten, D. J., Roumen, L., Wijtmans, M., Verkade-Vreeker, M. C., Custers, H., Lai, M., de Hooge, D., Canals, M., de Esch, I. J. P., Smit, M. J., de Graaf, C. & Leurs, R., 2014, In : Molecular Pharmacology. 85, 1, p. 116-126

Research output: Contribution to JournalArticleAcademicpeer-review

Binding Sites
Computer Simulation
CXCR Receptors
CXCR3 Receptors
Ligands

The binding characteristics and orientation of a novel radioligand with distinct properties at 5-HT3A and 5-HT3AB receptors

Thompson, A. J., Verheij, M. H. P., Verbeek, J., Windhorst, A. D., de Esch, I. J. P. & Lummis, S. C. R., Nov 2014, In : Neuropharmacology. 86, p. 378-388 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Receptors, Serotonin, 5-HT3
Ligands
ginkgolide B
Cysteine Loop Ligand-Gated Ion Channel Receptors
Serotonin 5-HT3 Receptor Agonists
2013

A novel series of histamine H4 receptor antagonists based on the pyrido[3,2-d]pyrimidine scaffold: Comparison of hERG binding and target residence time with PF-3893787

Andaloussi, M., Lim, H. D., van der Meer, T. K., Sijm, M., Poulie, C. B., de Esch, I. J. P., Leurs, R. & Smits, R. A., 2013, In : Bioorganic and Medicinal Chemistry Letters. 2013, 23, p. 2663-2670

Research output: Contribution to JournalArticleAcademicpeer-review

Quinazolines
Lead compounds
Histamine Receptors
Scaffolds
Histamine

Assembly of a π–π stack of ligands in the binding site of an acetylcholine-binding protein

Stornaiuolo, M., de Kloe, G. E., Rucktooa, P., Fish, A., van Elk, R., Edink, E. S., Bertrand, D., Smit, A. B., de Esch, I. J. P. & Sixma, T. K., 2013, In : Nature Communications. 4, p. 1875 1875.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
acetylcholine
Acetylcholine
Carrier Proteins
assembly
Binding Sites

A structural chemogenomics analysis of aminergic GPCRs: lessons for histamine receptor ligand design

Kooistra, A. J., Kuhne, S., de Esch, I. J. P., Leurs, R. & de Graaf, C., 2013, In : British Journal of Pharmacology. 2013, 170, p. 101-126

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine Receptors
G-Protein-Coupled Receptors
Ligands
Binding Sites
Protein Sequence Analysis

Bispyrimidines as potent histamine H4 receptor ligands: delineation of structure activity relationships and detailed H4 receptor binding mode

Engelhardt, H., Schultes, S., de Graaf, C., Nijmeijer, S., Vischer, H. F., Zuiderveld, O. B., Dobler, J., Stachurski, K., Mayer, M., Arnhof, H., Scharn, D., Haaksma, E. J. J., de Esch, I. J. P. & Leurs, R., 2013, In : Journal of Medicinal Chemistry. 2013, 56, p. 4264-4276

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine Receptors
Structure-Activity Relationship
Histamine
Ligands

Combining quantum mechanical ligand conformation analys is and protein modeling to elucidate GPCR–ligand binding modes

Schultes, S., Engelhardt, H., Roumen, L., Zuiderveld, O. P., Haaksma, E. J. J., de Esch, I. J. P., Leurs, R. & de Graaf, C., 2013, In : ChemMedChem. 8, 1, p. 49-53

Research output: Contribution to JournalArticleAcademicpeer-review