4AN2
 
 | | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | | 分子名称: | DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | 著者 | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | | 登録日 | 2012-03-14 | | 公開日 | 2012-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Acs Med.Chem.Lett., 3, 2012
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4ANB
 | | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | | 分子名称: | DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | 著者 | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | | 登録日 | 2012-03-16 | | 公開日 | 2012-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Acs Med.Chem.Lett., 3, 2012
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4AN3
 | | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, ... | | 著者 | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | | 登録日 | 2012-03-15 | | 公開日 | 2012-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Acs Med.Chem.Lett., 3, 2012
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4AN9
 | | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | | 分子名称: | DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | 著者 | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | | 登録日 | 2012-03-16 | | 公開日 | 2012-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Acs Med.Chem.Lett., 3, 2012
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4ANM
 | | Complex of CK2 with a CDC7 inhibitor | | 分子名称: | 8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE, CASEIN KINASE II SUBUNIT ALPHA | | 著者 | Stout, T.J. | | 登録日 | 2012-03-20 | | 公開日 | 2012-05-23 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of Xl413, a Potent and Selective Cdc7 Inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
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8TBF
 | | Tricomplex of RMC-7977, KRAS WT, and CypA | | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, 1,2-ETHANEDIOL, GTPase KRas, ... | | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | 登録日 | 2023-06-28 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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8G9Q
 | | Tricomplex of Compound-1, KRAS G12C, and CypA | | 分子名称: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | 登録日 | 2023-02-21 | | 公開日 | 2023-08-16 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Chemical remodeling of a cellular chaperone to target the active state of mutant KRAS.
Science, 381, 2023
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8G9P
 | | Tricomplex of RMC-4998, KRAS G12C, and CypA | | 分子名称: | (2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name), CHLORIDE ION, GTPase KRas, ... | | 著者 | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | 登録日 | 2023-02-21 | | 公開日 | 2023-08-16 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Chemical remodeling of a cellular chaperone to target the active state of mutant KRAS.
Science, 381, 2023
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9BG1
 | | Tri-complex of Compound-3, KRAS G12V, and CypA | | 分子名称: | (2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name), GTPase KRas, MAGNESIUM ION, ... | | 著者 | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | 登録日 | 2024-04-18 | | 公開日 | 2024-06-12 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Tri-complex of Compound-3, KRAS G12V, and CypA
To be published
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9BFY
 | | Tri-complex of Compound-12, KRAS G12C, and CypA | | 分子名称: | (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name), CHLORIDE ION, GTPase KRas, ... | | 著者 | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | 登録日 | 2024-04-18 | | 公開日 | 2024-06-12 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Tri-complex of Compound-12, KRAS G12C, and CypA
To be published
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9AX6
 | | Tricomplex of RMC-6236, KRAS G12D, and CypA | | 分子名称: | (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | | 登録日 | 2024-03-05 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-06-12 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Translational and Therapeutic Evaluation of RAS-GTP Inhibition by RMC-6236 in RAS-Driven Cancers.
Cancer Discov, 14, 2024
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4ALW
 | | Benzofuropyrimidinone Inhibitors of Pim-1 | | 分子名称: | 8-BROMANYL-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE, IMIDAZOLE, PIM-1 KINASE | | 著者 | Stout, T.J, Adams, L. | | 登録日 | 2012-03-05 | | 公開日 | 2013-01-16 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | The Design, Synthesis, and Biological Evaluation of Pim Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4ALU
 | | Benzofuropyrimidinone Inhibitors of Pim-1 | | 分子名称: | 8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one, IMIDAZOLE, SERINE/THREONINE-PROTEIN KINASE PIM-1 | | 著者 | Stout, T.J, Adams, L. | | 登録日 | 2012-03-05 | | 公開日 | 2013-01-16 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | The Design, Synthesis, and Biological Evaluation of Pim Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4ALV
 | | Benzofuropyrimidinone Inhibitors of Pim-1 | | 分子名称: | 8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one, IMIDAZOLE, SERINE/THREONINE-PROTEIN KINASE PIM-1 | | 著者 | Stout, T.J, Adams, L. | | 登録日 | 2012-03-05 | | 公開日 | 2013-01-16 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | | 主引用文献 | The Design, Synthesis, and Biological Evaluation of Pim Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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8TBG
 | | Tricomplex of RMC-7977, HRAS WT, and CypA | | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GLYCEROL, GTPase HRas, ... | | 著者 | Chen, A, Tomlinson, A.C.A, Knox, J.E, Yano, J.K. | | 登録日 | 2023-06-28 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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8TBJ
 | | Tricomplex of RMC-7977, KRAS G12A, and CypA | | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | 登録日 | 2023-06-28 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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8TBH
 | | Tricomplex of RMC-7977, KRAS G12R, and CypA | | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Bar Ziv, T, Zhang, D, Tomlinson, A.C.A, Knox, J.E, Yano, J.K. | | 登録日 | 2023-06-28 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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8TBK
 | | Tricomplex of RMC-7977, KRAS G12C, and CypA | | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | 登録日 | 2023-06-28 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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8TBI
 | | Tricomplex of RMC-7977, NRAS WT, and CypA | | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase NRas, MAGNESIUM ION, ... | | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | 登録日 | 2023-06-28 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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8TBL
 | | Tricomplex of RMC-7977, KRAS G12D, and CypA | | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | 登録日 | 2023-06-28 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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8TBM
 | | Tricomplex of RMC-7977, KRAS G12V, and CypA | | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GLYCEROL, GTPase KRas, ... | | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | 登録日 | 2023-06-28 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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8TBN
 | | Tricomplex of RMC-7977, KRAS G12S, and CypA | | 分子名称: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | 著者 | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | 登録日 | 2023-06-28 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
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