Search Results - "Kumpf, Robert A"

Design and Synthesis of Pyridone-Containing 3,4-Dihydroisoquinoline-1(2H)‑ones as a Novel Class of Enhancer of Zeste Homolog 2 (EZH2) Inhibitors by Kung, Pei-Pei, Rui, Eugene, Bergqvist, Simon, Bingham, Patrick, Braganza, John, Collins, Michael, Cui, Mei, Diehl, Wade, Dinh, Dac, Fan, Connie, Fantin, Valeria R, Gukasyan, Hovhannes J, Hu, Wenyue, Huang, Buwen, Kephart, Susan, Krivacic, Cody, Kumpf, Robert A, Li, Gary, Maegley, Karen A, McAlpine, Indrawan, Nguyen, Lisa, Ninkovic, Sacha, Ornelas, Martha, Ryskin, Michael, Scales, Stephanie, Sutton, Scott, Tatlock, John, Verhelle, Dominique, Wang, Fen, Wells, Peter, Wythes, Martin, Yamazaki, Shinji, Yip, Brian, Yu, Xiu, Zehnder, Luke, Zhang, Wei-Guo, Rollins, Robert A, Edwards, Martin

“…A new enhancer of zeste homolog 2 (EZH2) inhibitor series comprising a substituted phenyl ring joined to a dimethylpyridone moiety via an amide linkage has…”
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Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497) by Kung, Pei-Pei, Bingham, Patrick, Brooun, Alexei, Collins, Michael, Deng, Ya-Li, Dinh, Dac, Fan, Connie, Gajiwala, Ketan S, Grantner, Rita, Gukasyan, Hovhannes J, Hu, Wenyue, Huang, Buwen, Kania, Robert, Kephart, Susan E, Krivacic, Cody, Kumpf, Robert A, Khamphavong, Penney, Kraus, Manfred, Liu, Wei, Maegley, Karen A, Nguyen, Lisa, Ren, Shijian, Richter, Dan, Rollins, Robert A, Sach, Neal, Sharma, Shikhar, Sherrill, John, Spangler, Jillian, Stewart, Albert E, Sutton, Scott, Uryu, Sean, Verhelle, Dominique, Wang, Hui, Wang, Shuiwang, Wythes, Martin, Xin, Shuibo, Yamazaki, Shinji, Zhu, Huichun, Zhu, JinJiang, Zehnder, Luke, Edwards, Martin

“…A new series of lactam-derived EZH2 inhibitors was designed via ligand-based and physicochemical-property-based strategies to address metabolic stability and…”
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SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance by Jensen-Pergakes, Kristen, Tatlock, John, Maegley, Karen A, McAlpine, Indrawan J, McTigue, Michele, Xie, Tao, Dillon, Christopher P, Wang, Yuli, Yamazaki, Shinji, Spiegel, Noah, Shi, Manli, Nemeth, Amy, Miller, Natalie, Hendrickson, Eleanore, Lam, Hieu, Sherrill, John, Chung, Chi-Yeh, McMillan, Elizabeth A, Bryant, Shannon Karlicek, Palde, Prakash, Braganza, John, Brooun, Alexei, Deng, Ya-Li, Goshtasbi, Vesta, Kephart, Susan E, Kumpf, Robert A, Liu, Wei, Patman, Ryan L, Rui, Eugene, Scales, Stephanie, Tran-Dube, Michelle, Wang, Fen, Wythes, Martin, Paul, Thomas A

“…Protein arginine methyltransferase 5 (PRMT5) overexpression in hematologic and solid tumors methylates arginine residues on cellular proteins involved in…”
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Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation by Xue, Bai, Yang, Qingyi, Zhang, Qiaochu, Wan, Xiao, Fang, Dong, Lin, Xiaolu, Sun, Guangxu, Gobbo, Gianpaolo, Cao, Fenglei, Mathiowetz, Alan M., Burke, Benjamin J., Kumpf, Robert A., Rai, Brajesh K., Wood, Geoffrey P. F., Pickard, Frank C., Wang, Junmei, Zhang, Peiyu, Ma, Jian, Jiang, Yide Alan, Wen, Shuhao, Hou, Xinjun, Zou, Junjie, Yang, Mingjun

“…Biomolecular simulations have become an essential tool in contemporary drug discovery, and molecular mechanics force fields (FFs) constitute its cornerstone…”
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Selective, Small-Molecule Co-Factor Binding Site Inhibition of a Su(var)3–9, Enhancer of Zeste, Trithorax Domain Containing Lysine Methyltransferase by Taylor, Alexandria P, Swewczyk, Magdalena, Kennedy, Steven, Trush, Viacheslav V, Wu, Hong, Zeng, Hong, Dong, Aiping, Ferreira de Freitas, Renato, Tatlock, John, Kumpf, Robert A, Wythes, Martin, Casimiro-Garcia, Agustin, Denny, Rajiah Aldrin, Parikh, Mihir D, Li, Fengling, Barsyte-Lovejoy, Dalia, Schapira, Matthieu, Vedadi, Masoud, Brown, Peter J, Arrowsmith, Cheryl H, Owen, Dafydd R

“…The first chemical probe to primarily occupy the co-factor binding site of a Su­(var)­3−9, enhancer of a zeste, trithorax (SET) domain containing protein…”
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Correction to Design and Synthesis of Pyridone-Containing 3,4-Dihydroisoquinoline-1(2H)‑ones as a Novel Class of Enhancer of Zeste Homolog 2 (EZH2) Inhibitors by Kung, Pei-Pei, Rui, Eugene, Bergqvist, Simon, Bingham, Patrick, Braganza, John, Collins, Michael, Cui, Mei, Diehl, Wade, Dinh, Dac, Fan, Connie, Fantin, Valeria R, Gukasyan, Hovhannes J, Hu, Wenyue, Huang, Buwen, Kephart, Susan, Krivacic, Cody, Kumpf, Robert A, Li, Gary, Maegley, Karen A, McAlpine, Indrawan, Nguyen, Lisa, Ninkovic, Sacha, Ornelas, Martha, Ryskin, Michael, Scales, Stephanie, Sutton, Scott, Tatlock, John, Verhelle, Dominique, Wang, Fen, Wells, Peter, Wythes, Martin, Yamazaki, Shinji, Yip, Brian, Yu, Xiu, Zehnder, Luke, Zhang, Wei-Guo, Rollins, Robert A, Edwards, Martin

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Novel Tricyclic Poly(ADP-ribose) Polymerase-1 Inhibitors with Potent Anticancer Chemopotentiating Activity:  Design, Synthesis, and X-ray Cocrystal Structure by Canan Koch, Stacie S, Thoresen, Lars H, Tikhe, Jayashree G, Maegley, Karen A, Almassy, Robert J, Li, Jianke, Yu, Xiao-Hong, Zook, Scott E, Kumpf, Robert A, Zhang, Cathy, Boritzki, Theodore J, Mansour, Rena N, Zhang, Kanyin E, Ekker, Anne, Calabrese, Chris R, Curtin, Nicola J, Kyle, Suzanne, Thomas, Huw D, Wang, Lan-Zhen, Calvert, A. Hilary, Golding, Bernard T, Griffin, Roger J, Newell, David R, Webber, Stephen E, Hostomsky, Zdenek

“…A series of novel compounds have been designed that are potent inhibitors of poly(ADP-ribose) polymerase-1 (PARP-1), and the activity and physical properties…”
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A Mechanism for Ion Selectivity in Potassium Channels: Computational Studies of Cation-π Interactions by Kumpf, Robert A., Dougherty, Dennis A.

“…A combination of computational methods has been used to evaluate the interaction between the π face of a benzene molecule and the monovalent cations of…”
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Design, Synthesis, and Evaluation of 3,4-Dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-ones as Inhibitors of Poly(ADP-Ribose) Polymerase by Tikhe, Jayashree G, Webber, Stephen E, Hostomsky, Zdenek, Maegley, Karen A, Ekkers, Anne, Li, Jianke, Yu, Xiao-Hong, Almassy, Robert J, Kumpf, Robert A, Boritzki, Theodore J, Zhang, Cathy, Calabrese, Chris R, Curtin, Nicola J, Kyle, Suzanne, Thomas, Huw D, Wang, Lan-Zhen, Calvert, A. Hilary, Golding, Bernard T, Griffin, Roger J, Newell, David R

“…The design, synthesis, and biological evaluation of potent inhibitors of poly(ADP-ribose) polymerase-1 (PARP-1) are reported. A novel series of…”
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Molecular recognition in aqueous media. New binding studies provide further insights into the cation-.pi. interaction and related phenomena by Kearney, Patrick C, Mizoue, Laura S, Kumpf, Robert A, Forman, Jonathan E, McCurdy, Alison, Dougherty, Dennis A

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Anticancer chemosensitization and radiosensitization by the novel Poly(ADP-ribose) polymerase-1 inhibitor AG14361 by CALABRESE, Christopher R, ALMASSY, Robert, LI, Jianke, MAEGLEY, Karen, NEWELL, David R, NOTARIANNI, Elena, STRATFORD, Ian J, SKALITZKY, Donald, THOMAS, Huw D, WANG, Ian-Zhen, WEBBER, Stephen E, WILLIAMS, Kaye J, BARTON, Stephanie, CURTIN, Nicola J, BATEY, Michael A, CALVERT, A. Hilary, CANAN-KOCH, Stacie, DURKACZ, Barbara W, HOSTOMSKY, Zdenek, KUMPF, Robert A, KYLE, Suzanne

“…Poly(ADP-ribose) polymerase-1 (PARP-1) facilitates the repair of DNA strand breaks. Inhibiting PARP-1 increases the cytotoxicity of DNA-damaging chemotherapy…”
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Interaction of formaldehyde with water by Kumpf, Robert A, Damewood, James R

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Interaction of carbon dioxide and water investigated by a combination of ab initio and SOLDRI-MM2 techniques by Damewood, James R, Kumpf, Robert A, Muhlbauer, Wolfgang C. F

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Parametrization of molecular mechanics calculations for the accurate description of hydrogen-bonding interactions by Damewood, James R, Kumpf, Robert A, Muhlbauer, Wolfgang C. F, Urban, Joseph J, Eksterowicz, John E

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Hydration of polar organic molecules: the interaction of acetonitrile with water by Damewood, James R, Kumpf, Robert A

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Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)‑5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydro­isoquinolin-1(2H)‑one (PF-06821497) by Kung, Pei-Pei, Bingham, Patrick, Brooun, Alexei, Collins, Michael, Deng, Ya-Li, Dinh, Dac, Fan, Connie, Gajiwala, Ketan S, Grantner, Rita, Gukasyan, Hovhannes J, Hu, Wenyue, Huang, Buwen, Kania, Robert, Kephart, Susan E, Krivacic, Cody, Kumpf, Robert A, Khamphavong, Penney, Kraus, Manfred, Liu, Wei, Maegley, Karen A, Nguyen, Lisa, Ren, Shijian, Richter, Dan, Rollins, Robert A, Sach, Neal, Sharma, Shikhar, Sherrill, John, Spangler, Jillian, Stewart, Albert E, Sutton, Scott, Uryu, Sean, Verhelle, Dominique, Wang, Hui, Wang, Shuiwang, Wythes, Martin, Xin, Shuibo, Yamazaki, Shinji, Zhu, Huichun, Zhu, JinJiang, Zehnder, Luke, Edwards, Martin

“…A new series of lactam-derived EZH2 inhibitors was designed via ligand-based and physicochemical-property-based strategies to address metabolic stability and…”
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Design, Synthesis, and Evaluation of 3,4-Dihydro-2 H -[1,4]diazepino[6,7,1- hi ]indol-1-ones as Inhibitors of Poly(ADP-Ribose) Polymerase by Tikhe, Jayashree G., Webber, Stephen E., Hostomsky, Zdenek, Maegley, Karen A., Ekkers, Anne, Li, Jianke, Yu, Xiao-Hong, Almassy, Robert J., Kumpf, Robert A., Boritzki, Theodore J., Zhang, Cathy, Calabrese, Chris R., Curtin, Nicola J., Kyle, Suzanne, Thomas, Huw D., Wang, Lan-Zhen, Calvert, A. Hilary, Golding, Bernard T., Griffin, Roger J., Newell, David R.

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