Journal of Medicinal Chemistry, volume 62, issue 13, pages 6391-6397
Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors
Jo Alen
1
,
Markus Schade
1
,
Markus Wagener
1
,
Frank Christian
1
,
Sonja Nordhoff
1
,
Beatrix Merla
1
,
Torsten R Dunkern
1
,
Gregor Bahrenberg
1
,
Paul Ratcliffe
1
1
Grünenthal GmbH, Zieglerstraße 6, 52078 Aachen, Germany
|
Publication type: Journal Article
Publication date: 2019-06-25
Journal:
Journal of Medicinal Chemistry
Quartile SCImago
Q1
Quartile WOS
Q1
SJR: 1.986
CiteScore: 12.8
Impact factor: 6.8
ISSN: 00222623, 15204804
Drug Discovery
Molecular Medicine
Abstract
Genome-wide-association studies in chronic low back pain patients identified sepiapterin reductase as a high interest target for developing new analgesics. Here we used 19F NMR fragment screening for the discovery of novel, ligand-efficient SPR inhibitors. We report the crystal structures of six chemically diverse inhibitors complexed with SPR, identifying relevant interactions and binding modes in the sepiapterin pocket. Exploration of our initial fragment screening hit led to double-digit nanomolar inhibitors of SPR with excellent ligand efficiency.
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GOST
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Alen J. et al. Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors // Journal of Medicinal Chemistry. 2019. Vol. 62. No. 13. pp. 6391-6397.
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Alen J., Schade M., Wagener M., Christian F., Nordhoff S., Merla B., Dunkern T. R., Bahrenberg G., Ratcliffe P. Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors // Journal of Medicinal Chemistry. 2019. Vol. 62. No. 13. pp. 6391-6397.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/acs.jmedchem.9b00218
UR - https://doi.org/10.1021/acs.jmedchem.9b00218
TI - Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors
T2 - Journal of Medicinal Chemistry
AU - Schade, Markus
AU - Wagener, Markus
AU - Christian, Frank
AU - Nordhoff, Sonja
AU - Merla, Beatrix
AU - Dunkern, Torsten R
AU - Bahrenberg, Gregor
AU - Ratcliffe, Paul
AU - Alen, Jo
PY - 2019
DA - 2019/06/25
PB - American Chemical Society (ACS)
SP - 6391-6397
IS - 13
VL - 62
SN - 0022-2623
SN - 1520-4804
ER -
Cite this
BibTex
Copy
@article{2019_Alen,
author = {Markus Schade and Markus Wagener and Frank Christian and Sonja Nordhoff and Beatrix Merla and Torsten R Dunkern and Gregor Bahrenberg and Paul Ratcliffe and Jo Alen},
title = {Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors},
journal = {Journal of Medicinal Chemistry},
year = {2019},
volume = {62},
publisher = {American Chemical Society (ACS)},
month = {jun},
url = {https://doi.org/10.1021/acs.jmedchem.9b00218},
number = {13},
pages = {6391--6397},
doi = {10.1021/acs.jmedchem.9b00218}
}
Cite this
MLA
Copy
Alen, Jo, et al. “Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.” Journal of Medicinal Chemistry, vol. 62, no. 13, Jun. 2019, pp. 6391-6397. https://doi.org/10.1021/acs.jmedchem.9b00218.