Publications by authors named "Ray Unwalla"

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Discovery of PF-07054894, a Potent Squaramide-Based CCR6 Antagonist Displaying High CXCR2 Selectivity.
Mark E Schnute, Huixian Wu, John I Trujillo, Wei Li, David Jonathan Wasilko, Ray Unwalla

J Med Chem· October 2025

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Conformational Role of Methyl in the Potency of Cyclohexane-Substituted Squaramide CCR6 Antagonists.
Brian S Gerstenberger, Ray Unwalla, Kathleen A Farley, Philippe Nuhant, Vincent M Lombardo

J Med Chem· February 2025

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Structural basis for CCR6 modulation by allosteric antagonists.
David Jonathan Wasilko, Brian S Gerstenberger, Kathleen A Farley, Wei Li, Jennifer Alley, Ray J Unwalla

Nat Commun· August 2024

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Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.
Mark E Schnute, John I Trujillo, Katherine L Lee, Ray Unwalla, Felix F Vajdos

ACS Med Chem Lett· February 2023

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TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics.
Brajesh K Rai, Vishnu Sresht, Qingyi Yang, Ray Unwalla, Meihua Tu

J Chem Inf Model· February 2022

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Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations.
Brajesh K Rai, Vishnu Sresht, Qingyi Yang, Ray Unwalla, Meihua Tu

J Chem Inf Model· October 2019

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Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
Mark E Schnute, Mattias Wennerstål, Jennifer Alley, Martin Bengtsson, James R Blinn, Ray Unwalla

J Med Chem· December 2018

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Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
Agustin Casimiro-Garcia, John I Trujillo, Felix Vajdos, Brian Juba, Mary Ellen Banker, Ray Unwalla

J Med Chem· December 2018

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Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
Michael L Vazquez, Neelu Kaila, Joseph W Strohbach, John D Trzupek, Matthew F Brown, Ray Unwalla

J Med Chem· February 2018

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Millisecond dynamics of BTK reveal kinome-wide conformational plasticity within the apo kinase domain.
Mohammad M Sultan, Rajiah Aldrin Denny, Ray Unwalla, Frank Lovering, Vijay S Pande

Sci Rep· November 2017

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Structure-Based Approach To Identify 5-[4-Hydroxyphenyl]pyrrole-2-carbonitrile Derivatives as Potent and Tissue Selective Androgen Receptor Modulators.
Ray Unwalla, James J Mousseau, Olugbeminiyi O Fadeyi, Chulho Choi, Kevin Parris

J Med Chem· July 2017

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Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans.
Atli Thorarensen, Martin E Dowty, Mary Ellen Banker, Brian Juba, Jason Jussif, Ray Unwalla

J Med Chem· March 2017

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Discovery of a JAK3-Selective Inhibitor: Functional Differentiation of JAK3-Selective Inhibition over pan-JAK or JAK1-Selective Inhibition.
Jean-Baptiste Telliez, Martin E Dowty, Lu Wang, Jason Jussif, Tsung Lin, Ray Unwalla

ACS Chem Biol· December 2016

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Fluorine in drug design: a case study with fluoroanisoles.
Li Xing, David C Blakemore, Arjun Narayanan, Ray Unwalla, Frank Lovering

ChemMedChem· April 2015

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Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Seungil Han, Robert M Czerwinski, Nicole L Caspers, David C Limburg, WeiDong Ding, Ray Unwalla

Biochem J· June 2014

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Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability.
Yongbo Hu, Ray Unwalla, R Aldrin Denny, Jack Bikker, Li Di

J Comput Aided Mol Des· January 2010

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(1-(4-(Naphthalen-2-yl)pyrimidin-2-yl)piperidin-4-yl)methanamine: a wingless beta-catenin agonist that increases bone formation rate.
Jeffrey C Pelletier, Joseph T Lundquist, Adam M Gilbert, Nipa Alon, Frederick J Bex, Ray J Unwalla

J Med Chem· November 2009

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Pyrrole[2,3-d]azepino compounds as agonists of the farnesoid X receptor (FXR).
John F Mehlmann, Matthew L Crawley, Joseph T Lundquist, Ray J Unwalla, Douglas C Harnish

Bioorg Med Chem Lett· September 2009

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1,5-Dihydro-benzo[e][1,4]oxazepin-2(1H)-ones containing a 7-(5'-cyanopyrrol-2-yl) group as nonsteroidal progesterone receptor modulators.
Jeffrey C Kern, Eugene A Terefenko, Andrew Fensome, Ray Unwalla, Jay Wrobel

Bioorg Med Chem Lett· September 2008

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7-aryl 1,5-dihydro-benzo[e][1,4]oxazepin-2-ones and analogs as non-steroidal progesterone receptor antagonists.
Puwen Zhang, Jeffrey C Kern, Eugene A Terefenko, Andrew Fensome, Ray Unwalla

Bioorg Med Chem· July 2008

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5-(3-Cyclopentyl-2-thioxo-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-pyrrole-2-carbonitrile: A novel, highly potent, selective, and orally active non-steroidal progesterone receptor agonist.
Puwen Zhang, Eugene Terefenko, Jeffrey Kern, Andrew Fensome, Eugene Trybulski, Ray Unwalla

Bioorg Med Chem· October 2007

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Synthesis and structure-activity relationship of novel 6-aryl-1,4-dihydrobenzo[d][1,3]oxazine-2-thiones as progesterone receptor modulators leading to the potent and selective nonsteroidal progesterone receptor agonist tanaproget.
Andrew Fensome, Reinhold Bender, Rajiv Chopra, Jeff Cohen, Mark A Collins, Ray J Unwalla

J Med Chem· August 2005

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