5C8M
 
 | | EGFR kinase domain mutant "TMLR" with compound 17 | | 分子名称: | 2-methyl-N-{2-[4-(methylsulfonyl)piperidin-1-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-25 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAU
 | | EGFR kinase domain mutant "TMLR" with compound 41b | | 分子名称: | (1R)-1-{6-({2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor, SULFATE ION | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-29 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAQ
 | | EGFR kinase domain mutant "TMLR" with compound 33 | | 分子名称: | Epidermal growth factor receptor, N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-29 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAL
 | | EGFR kinase domain mutant "TMLR" with compound 24 | | 分子名称: | 2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide, Epidermal growth factor receptor | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-29 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAS
 | | EGFR kinase domain mutant "TMLR" with compound 41a | | 分子名称: | (1R)-1-{6-({2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol, Epidermal growth factor receptor, SULFATE ION | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-29 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAP
 | | EGFR kinase domain mutant "TMLR" with compound 30 | | 分子名称: | 2-methyl-N-[2-(2-methyl-2-methylsulfonyl-propoxy)pyrimidin-4-yl]-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor, SULFATE ION | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-29 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5C8K
 | | EGFR kinase domain mutant "TMLR" with compound 1 | | 分子名称: | 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine, Epidermal growth factor receptor | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-25 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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5CAO
 | | EGFR kinase domain mutant "TMLR" with compound 29 | | 分子名称: | Epidermal growth factor receptor, N~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2015-06-29 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
J.Med.Chem., 58, 2015
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4ZVV
 | | Lactate dehydrogenase A in complex with a trisubstituted piperidine-2,4-dione inhibitor GNE-140 | | 分子名称: | (2~{R})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Li, Y, Chen, Z, Eigenbrot, C. | | 登録日 | 2015-05-18 | | 公開日 | 2016-05-18 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Metabolic plasticity underpins innate and acquired resistance to LDHA inhibition.
Nat.Chem.Biol., 12, 2016
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5HIC
 | | EGFR kinase domain mutant "TMLR" with a imidazopyridinyl-aminopyrimidine inhibitor | | 分子名称: | Epidermal growth factor receptor, N-{2-[1-(cyclopropylsulfonyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2016-01-11 | | 公開日 | 2016-04-06 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2.
Cancer Cell, 29, 2016
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5HCX
 | | EGFR kinase domain mutant "TMLR" with azabenzimidazole compound 7 | | 分子名称: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2016-01-04 | | 公開日 | 2016-09-07 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
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5HIE
 | | BRAF Kinase domain b3aC loop deletion mutant in complex with dabrafenib | | 分子名称: | Dabrafenib, Serine/threonine-protein kinase B-raf | | 著者 | Whalen, D.M, Foster, S.A, Ozen, A, Wongchenko, M, Yin, J, Schaefer, G, Mayfield, J, Chmielecki, J, Stephens, P, Albacker, L, Yan, Y, Song, K, Hatzivassiliou, G, Eigenbrot, C, Yu, C, Shaw, A.S, Manning, G, Skelton, N.J, Hymowitz, S.G, Malek, S. | | 登録日 | 2016-01-11 | | 公開日 | 2016-04-06 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2.
Cancer Cell, 29, 2016
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5IXY
 | | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 31: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one | | 分子名称: | (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Chen, Z, Eigenbrot, C. | | 登録日 | 2016-03-23 | | 公開日 | 2016-09-14 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
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5HCZ
 | | EGFR kinase domain mutant "TMLR" with 3-azetidinyl azaindazole compound 21 | | 分子名称: | 2-[1-[1-[(2~{S})-butan-2-yl]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]azetidin-3-yl]propan-2-ol, Epidermal growth factor receptor, SULFATE ION | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2016-01-04 | | 公開日 | 2016-09-07 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | | 主引用文献 | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
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5HI2
 | | BRAF Kinase domain b3aC loop deletion mutant in complex with sorafenib | | 分子名称: | 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, Serine/threonine-protein kinase B-raf | | 著者 | Whalen, D.M, Foster, S.A, Ozen, A, Wongchenko, M, Yin, J, Schaefer, G, Mayfield, J, Chmielecki, J, Stephens, P, Albacker, L, Yan, Y, Song, K, Hatzivassiliou, G, Eigenbrot, C, Yu, C, Shaw, A.S, Manning, G, Skelton, N.J, Hymowitz, S.G, Malek, S. | | 登録日 | 2016-01-11 | | 公開日 | 2016-04-06 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.512 Å) | | 主引用文献 | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2.
Cancer Cell, 29, 2016
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5HCY
 | | EGFR kinase domain mutant "TMLR" with 3-carboxamide azaindole compound 13 | | 分子名称: | 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2016-01-04 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | | 主引用文献 | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
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5HID
 | | BRAF Kinase domain b3aC loop deletion mutant in complex with AZ628 | | 分子名称: | 3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide, DI(HYDROXYETHYL)ETHER, Serine/threonine-protein kinase B-raf | | 著者 | Whalen, D.M, Foster, S.A, Ozen, A, Wongchenko, M, Yin, J, Schaefer, G, Mayfield, J, Chmielecki, J, Stephens, P, Albacker, L, Yan, Y, Song, K, Hatzivassiliou, G, Eigenbrot, C, Yu, C, Shaw, A.S, Manning, G, Skelton, N.J, Hymowitz, S.G, Malek, S. | | 登録日 | 2016-01-11 | | 公開日 | 2016-04-06 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2.
Cancer Cell, 29, 2016
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5HIB
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5IXS
 | | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 9: (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one | | 分子名称: | (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one, 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | 著者 | Ultsch, M, Eigenbrot, C. | | 登録日 | 2016-03-23 | | 公開日 | 2016-09-14 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
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4QO7
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4QYE
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4QYH
 | | CHK1 kinase domain in complex with diazacarbazole GNE-783 | | 分子名称: | 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile, Serine/threonine-protein kinase Chk1 | | 著者 | Wiesmann, C, Wu, P. | | 登録日 | 2014-07-24 | | 公開日 | 2014-12-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1.
Bioorg.Med.Chem.Lett., 24, 2014
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4R69
 | | Lactate Dehydrogenase in complex with inhibitor compound 13 | | 分子名称: | (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Eigenbrot, C, Ultsch, M. | | 登録日 | 2014-08-22 | | 公開日 | 2014-12-24 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (3.19 Å) | | 主引用文献 | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 25, 2014
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4R68
 | | Lactate Dehydrogenase in complex with inhibitor compound 31 | | 分子名称: | (1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Eigenbrot, C, Ultsch, M. | | 登録日 | 2014-08-22 | | 公開日 | 2014-12-24 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.112 Å) | | 主引用文献 | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 25, 2014
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4QYG
 | | CHK1 kinase domain in complex with diazacarbazole compound 14 | | 分子名称: | 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid, Serine/threonine-protein kinase Chk1 | | 著者 | Wiesmann, C, Wu, P. | | 登録日 | 2014-07-24 | | 公開日 | 2014-12-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Discovery of the 1,7-diazacarbazole class of inhibitors of checkpoint kinase 1.
Bioorg.Med.Chem.Lett., 24, 2014
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