Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (RORγ/RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity
Gong, Hua, Weinstein, David S., Lu, Zhonghui, Duan, James J.-W., Stachura, Sylwia, Haque, Lauren, Karmakar, Ananta, Hemagiri, Hemalatha, Raut, Dhanya Kumar, Gupta, Arun Kumar, Khan, Javed, Camac, Dan, Sack, John S., Pudzianowski, Andrew, Wu, Dauh-Rurng, Yarde, Melissa, Shen, Ding-Ren, Borowski, Virna, Xie, Jenny H., Sun, Huadong, D'Arienzo, Celia, Dabros, Marta, Galella, Michael A., Wang, Faye, Weigelt, Carolyn A., Zhao, Qihong, Foster, William, Somerville, John E., Salter-Cid, Luisa M., Barrish, Joel C., Carter, Percy H., Dhar, T.G. Murali
Published in Bioorganic & medicinal chemistry letters (15.01.2018)
Published in Bioorganic & medicinal chemistry letters (15.01.2018)
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Journal Article
Loopholes and missing links in protein modeling
Rossi, Karen A., Weigelt, Carolyn A., Nayeem, Akbar, Krystek, Stanley R.
Published in Protein science (01.09.2007)
Published in Protein science (01.09.2007)
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Tricyclic-Carbocyclic RORγt Inverse AgonistsDiscovery of BMS-986313
Yang, Michael G, Beaudoin-Bertrand, Myra, Xiao, Zili, Marcoux, David, Weigelt, Carolyn A, Yip, Shiuhang, Wu, Dauh-Rurng, Ruzanov, Max, Sack, John S, Wang, Jinhong, Yarde, Melissa, Li, Sha, Shuster, David J, Xie, Jenny H, Sherry, Tara, Obermeier, Mary T, Fura, Aberra, Stefanski, Kevin, Cornelius, Georgia, Khandelwal, Purnima, Karmakar, Ananta, Basha, Mushkin, Babu, Venkatesh, Gupta, Arun Kumar, Mathur, Arvind, Salter-Cid, Luisa, Denton, Rex, Zhao, Qihong, Dhar, T. G. Murali
Published in Journal of medicinal chemistry (11.03.2021)
Published in Journal of medicinal chemistry (11.03.2021)
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Rationally Designed, Conformationally Constrained Inverse Agonists of RORγtIdentification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy
Marcoux, David, Duan, James J.-W, Shi, Qing, Cherney, Robert J, Srivastava, Anurag S, Cornelius, Lyndon, Batt, Douglas G, Liu, Qingjie, Beaudoin-Bertrand, Myra, Weigelt, Carolyn A, Khandelwal, Purnima, Vishwakrishnan, Sureshbabu, Selvakumar, Kumaravel, Karmakar, Ananta, Gupta, Arun Kumar, Basha, Mushkin, Ramlingam, Sridharan, Manjunath, Naveen, Vanteru, Sridhar, Karmakar, Sukhen, Maddala, Nageswara, Vetrichelvan, Muthalagu, Gupta, Anuradha, Rampulla, Richard A, Mathur, Arvind, Yip, Shiuhang, Li, Peng, Wu, Dauh-Rurng, Khan, Javed, Ruzanov, Max, Sack, John S, Wang, Jinhong, Yarde, Melissa, Cvijic, Mary Ellen, Li, Sha, Shuster, David J, Borowski, Virna, Xie, Jenny H, McIntyre, Kim W, Obermeier, Mary T, Fura, Aberra, Stefanski, Kevin, Cornelius, Georgia, Hynes, John, Tino, Joseph A, Macor, John E, Salter-Cid, Luisa, Denton, Rex, Zhao, Qihong, Carter, Percy H, Dhar, T. G. Murali
Published in Journal of medicinal chemistry (14.11.2019)
Published in Journal of medicinal chemistry (14.11.2019)
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Journal Article
Annulation reaction enables the identification of an exocyclic amide tricyclic chemotype as retinoic acid Receptor-Related orphan receptor gamma (RORγ/RORc) inverse agonists
Marcoux, David, Bertrand, Myra Beaudoin, Weigelt, Carolyn A., Yip, Shiuhang, Galella, Michael, Park, Hyunsoo, Wu, Dauh-Rurng, Wang, Jinhong, Yarde, Melissa, Cvijic, Mary Ellen, Li, Sha, Hynes, John, Tino, Joseph A., Zhao, Qihong, Dhar, T.G. Murali
Published in Bioorganic & medicinal chemistry letters (01.10.2020)
Published in Bioorganic & medicinal chemistry letters (01.10.2020)
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Journal Article
Closing the side-chain gap in protein loop modeling
Rossi, Karen A., Nayeem, Akbar, Weigelt, Carolyn A., Krystek, Stanley R.
Published in Journal of computer-aided molecular design (01.07.2009)
Published in Journal of computer-aided molecular design (01.07.2009)
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Journal Article
Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active RORγt Inverse Agonists
Duan, James J.-W, Lu, Zhonghui, Jiang, Bin, Stachura, Sylwia, Weigelt, Carolyn A, Sack, John S, Khan, Javed, Ruzanov, Max, Galella, Michael A, Wu, Dauh-Rurng, Yarde, Melissa, Shen, Ding-Ren, Shuster, David J, Borowski, Virna, Xie, Jenny H, Zhang, Lisa, Vanteru, Sridhar, Gupta, Arun Kumar, Mathur, Arvind, Zhao, Qihong, Foster, William, Salter-Cid, Luisa M, Carter, Percy H, Dhar, T. G. Murali
Published in ACS medicinal chemistry letters (14.03.2019)
Published in ACS medicinal chemistry letters (14.03.2019)
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Journal Article
Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (RORγt) agonists
Harikrishnan, Lalgudi S., Gill, Patrice, Kamau, Muthoni G., Qin, Lan-Ying, Ruan, Zheming, O'Malley, Daniel, Huynh, Tram, Stachura, Sylwia, Cavallaro, Cullen L., Lu, Zhonghui, J.-W. Duan, James, Weigelt, Carolyn A., Sack, John S., Ruzanov, Max, Khan, Javed, Gururajan, Murali, Wong, Jessica J., Huang, Yanling, Yarde, Melissa, Li, Zhuyin, Chen, Cliff, Sun, Huadong, Borowski, Virna, Murtaza, Anwar, Fink, Brian E.
Published in Bioorganic & medicinal chemistry letters (15.06.2020)
Published in Bioorganic & medicinal chemistry letters (15.06.2020)
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Journal Article
Discovery of (3S,4S)-3-methyl-3-(4-fluorophenyl)-4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)phenyl)pyrrolidines as novel RORγt inverse agonists
Jiang, Bin, Duan, James J.-W., Stachura, Sylwia, Karmakar, Ananta, Hemagiri, Hemalatha, Raut, Dhanya Kumar, Gupta, Arun Kumar, Weigelt, Carolyn A., Khan, Javed, Sack, John S., Wu, Dauh-Rurng, Yarde, Melissa, Shen, Ding-Ren, Galella, Michael A., Mathur, Arvind, Zhao, Qihong, Salter-Cid, Luisa M., Carter, Percy H., Dhar, T.G. Murali
Published in Bioorganic & medicinal chemistry letters (01.09.2020)
Published in Bioorganic & medicinal chemistry letters (01.09.2020)
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Journal Article
Substituted diaryl ether compounds as retinoic acid-related orphan Receptor-γt (RORγt) agonists
Ruan, Zheming, Park, Peter K., Wei, Donna, Purandare, Ashok, Wan, Honghe, O'Malley, Daniel, Stachura, Sylwia, Perez, Heidi, Cavallaro, Cullen L., Weigelt, Carolyn A., Sack, John S., Ruzanov, Max, Khan, Javed, Gururajan, Murali, Wong, Jessica J., Huang, Yanling, Yarde, Melissa, Li, Zhuyin, Chen, Cliff, Sun, Huadong, Borowski, Virna, Xie, Jenny H., Anthony, Monique, Agler, Michele, Fink, Brian E., Harikrishnan, Lalgudi S.
Published in Bioorganic & medicinal chemistry letters (01.03.2021)
Published in Bioorganic & medicinal chemistry letters (01.03.2021)
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Journal Article
Identification of potent, selective and orally bioavailable phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfone analogues as RORγt inverse agonists
Lu, Zhonghui, Duan, James J.-W., Xiao, Haiyun, Neels, James, Wu, Dauh-Rurng, Weigelt, Carolyn A., Sack, John S., Khan, Javed, Ruzanov, Max, An, Yongmi, Yarde, Melissa, Karmakar, Ananta, Vishwakrishnan, Sureshbabu, Baratam, Venkata, Shankarappa, Harisha, Vanteru, Sridhar, Babu, Venkatesh, Basha, Mushkin, Kumar Gupta, Arun, Kumaravel, Selvakumar, Mathur, Arvind, Zhao, Qihong, Salter-Cid, Luisa M., Carter, Percy H., Murali Dhar, T.G.
Published in Bioorganic & medicinal chemistry letters (15.08.2019)
Published in Bioorganic & medicinal chemistry letters (15.08.2019)
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Journal Article
Tricyclic sulfones as potent, selective and efficacious RORγt inverse agonists – Exploring C6 and C8 SAR using late-stage functionalization
Shi, Qing, Xiao, Zili, Yang, Michael G., Marcoux, David, Cherney, Robert J., Yip, Shiuhang, Li, Peng, Wu, Dauh-Rurng, Weigelt, Carolyn A., Sack, John, Khan, Javed, Ruzanov, Max, Wang, Jinhong, Yarde, Melissa, Ellen Cvijic, Mary, Li, Sha, Shuster, David J., Xie, Jenny, Sherry, Tara, Obermeier, Mary, Fura, Aberra, Stefanski, Kevin, Cornelius, Georgia, Chacko, Silvi, Shu, Yue-Zhong, Khandelwal, Purnima, Hynes, John, Tino, Joseph A., Salter-Cid, Luisa, Denton, Rex, Zhao, Qihong, Dhar, T.G. Murali
Published in Bioorganic & medicinal chemistry letters (01.12.2020)
Published in Bioorganic & medicinal chemistry letters (01.12.2020)
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Journal Article
Discovery of BMS-986251: A Clinically Viable, Potent, and Selective ROR gamma t Inverse Agonist
Cherney, Robert J., Cornelius, Lyndon A. M., Srivastava, Anurag, Weigelt, Carolyn A., Marcoux, David, Duan, James J-W, Shi, Qing, Batt, Douglas G., Liu, Qingjie, Yip, Shiuhang, Wu, Dauh-Rurng, Ruzanov, Max, Sack, John, Khan, Javed, Wang, Jinhong, Yarde, Melissa, Cvijic, Mary Ellen, Mathur, Arvind, Li, Sha, Shuster, David, Khandelwal, Purnima, Borowski, Virna, Xie, Jenny, Obermeier, Mary, Fura, Aberra, Stefanski, Kevin, Cornelius, Georgia, Tino, Joseph A., Macor, John E., Salter-Cid, Luisa, Denton, Rex, Zhao, Qihong, Carter, Percy H., Dhar, T. G. Murali
Published in ACS medicinal chemistry letters (11.06.2020)
Published in ACS medicinal chemistry letters (11.06.2020)
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Journal Article
Discovery of 2,6–difluorobenzyl ether series of phenyl ((R)–3–phenylpyrrolidin–3–yl)sulfones as surprisingly potent, selective and orally bioavailable RORγt inverse agonists
Duan, James J.-W., Jiang, Bin, Lu, Zhonghui, Stachura, Sylwia, Weigelt, Carolyn A., Sack, John S., Khan, Javed, Ruzanov, Max, Wu, Dauh–Rurng, Yarde, Melissa, Shen, Ding–Ren, Zhao, Qihong, Salter–Cid, Luisa M., Carter, Percy H., Murali Dhar, T.G.
Published in Bioorganic & medicinal chemistry letters (01.10.2020)
Published in Bioorganic & medicinal chemistry letters (01.10.2020)
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Journal Article
Novel Tricyclic Pyroglutamide Derivatives as Potent RORγt Inverse Agonists Identified using a Virtual Screening Approach
Liu, Qingjie, Batt, Douglas G, Weigelt, Carolyn A, Yip, Shiuhang, Wu, Dauh-Rurng, Ruzanov, Max, Sack, John S, Wang, Jinhong, Yarde, Melissa, Li, Sha, Shuster, David J, Xie, Jenny H, Sherry, Tara, Obermeier, Mary T, Fura, Aberra, Stefanski, Kevin, Cornelius, Georgia, Khandelwal, Purnima, Tino, Joseph A, Macor, John E, Salter-Cid, Luisa, Denton, Rex, Zhao, Qihong, Dhar, T. G. Murali
Published in ACS medicinal chemistry letters (10.12.2020)
Published in ACS medicinal chemistry letters (10.12.2020)
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Journal Article
Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3Kδ inhibitors
Qin, Lan-Ying, Ruan, Zheming, Cherney, Robert J., Dhar, T.G. Murali, Neels, James, Weigelt, Carolyn A., Sack, John S., Srivastava, Anurag S., Cornelius, Lyndon A.M., Tino, Joseph A., Stefanski, Kevin, Gu, Xiaomei, Xie, Jenny, Susulic, Vojkan, Yang, Xiaoxia, Yarde-Chinn, Melissa, Skala, Stacey, Bosnius, Ruth, Goldstein, Christine, Davies, Paul, Ruepp, Stefan, Salter-Cid, Luisa, Bhide, Rajeev S., Poss, Michael A.
Published in Bioorganic & medicinal chemistry letters (15.02.2017)
Published in Bioorganic & medicinal chemistry letters (15.02.2017)
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Journal Article
Azatricyclic Inverse Agonists of RORγt That Demonstrate Efficacy in Models of Rheumatoid Arthritis and Psoriasis
Liu, Qingjie, Xiao, Hai-Yun, Batt, Douglas G, Xiao, Zili, Zhu, Yeheng, Yang, Michael G, Li, Ning, Yip, Shiuhang, Li, Peng, Sun, Dawn, Wu, Dauh-Rurng, Ruzanov, Max, Sack, John S, Weigelt, Carolyn A, Wang, Jinhong, Li, Sha, Shuster, David J, Xie, Jenny H, Song, Yunling, Sherry, Tara, Obermeier, Mary T, Fura, Aberra, Stefanski, Kevin, Cornelius, Georgia, Chacko, Silvi, Khandelwal, Purnima, Dudhgaonkar, Shailesh, Rudra, Anjuman, Nagar, Jignesh, Murali, Venkata, Govindarajan, Arun, Denton, Rex, Zhao, Qihong, Meanwell, Nicholas A, Borzilleri, Robert, Dhar, T. G. Murali
Published in ACS medicinal chemistry letters (13.05.2021)
Published in ACS medicinal chemistry letters (13.05.2021)
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Journal Article
Design and synthesis of potent, selective phenylimidazole-based FVIIa inhibitors
Glunz, Peter W., Cheng, Xuhong, Cheney, Daniel L., Weigelt, Carolyn A., Wei, Anzhi, Luettgen, Joseph M., Wong, Pancras C., Wexler, Ruth R., Priestley, E. Scott
Published in Bioorganic & medicinal chemistry letters (15.05.2015)
Published in Bioorganic & medicinal chemistry letters (15.05.2015)
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Journal Article
Discovery of 6-(Aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carboxamides as Potent, Selective Dipeptidyl Peptidase-4 (DPP4) Inhibitors
Meng, Wei, Brigance, Robert P, Chao, Hannguang J, Fura, Aberra, Harrity, Thomas, Marcinkeviciene, Jovita, O’Connor, Stephen P, Tamura, James K, Xie, Dianlin, Zhang, Yaqun, Klei, Herbert E, Kish, Kevin, Weigelt, Carolyn A, Turdi, Huji, Wang, Aiying, Zahler, Robert, Kirby, Mark S, Hamann, Lawrence G
Published in Journal of medicinal chemistry (12.08.2010)
Published in Journal of medicinal chemistry (12.08.2010)
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Journal Article
Nonbenzamidine acylsulfonamide tissue factor–factor VIIa inhibitors
Glunz, Peter W., Zhang, Xiaojun, Zou, Yan, Delucca, Indawati, Nirschl, Alexandra H., Cheng, Xuhong, Weigelt, Carolyn A., Cheney, Daniel L., Wei, Anzhi, Anumula, Rushith, Luettgen, Joseph M., Rendina, Alan R., Harpel, Mark, Luo, Gang, Knabb, Robert, Wong, Pancras C., Wexler, Ruth R., Priestley, E. Scott
Published in Bioorganic & medicinal chemistry letters (15.09.2013)
Published in Bioorganic & medicinal chemistry letters (15.09.2013)
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