タイトル | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. |
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ジャーナル・号・ページ | Acs Med. Chem. Lett., Vol. 14, Page 1351-1357, Year 2023 |
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掲載日 | 2023年8月23日 (構造データの登録日) |
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著者 | Cheng, H. / Li, P. / Chen, P. / Irimia, A. / Bae, J.H. / Brooun, A. / Fagan, P. / Lam, R. / Lin, B. / Zhang, J. ...Cheng, H. / Li, P. / Chen, P. / Irimia, A. / Bae, J.H. / Brooun, A. / Fagan, P. / Lam, R. / Lin, B. / Zhang, J. / Zhan, X. / Wu, X. / Xie, N. / Chiang, G. / Shoemaker, R. / Vernier, J.M. |
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リンク | Acs Med. Chem. Lett. / PubMed:37849557 |
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手法 | X線回折 |
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解像度 | 1.2 - 1.5 Å |
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構造データ | PDB-8txe: Crystal structure of KRAS G12D in complex with GDP and compound 5 手法: X-RAY DIFFRACTION / 解像度: 1.35 Å PDB-8txg: Crystal structure of KRAS G12D in complex with GDP and compound 8 手法: X-RAY DIFFRACTION / 解像度: 1.5 Å PDB-8txh: Crystal structure of KRAS G12D in complex with GDP and compound 14 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å |
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化合物 | ChemComp-VM9: (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine
ChemComp-VQT: (4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine
ChemComp-VR5: (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile
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由来 | homo sapiens (ヒト)
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キーワード | ONCOPROTEIN/INHIBITOR / MOLECULE / GTPASE / KRAS / inhibitor / ONCOPROTEIN / ONCOPROTEIN-INHIBITOR complex |
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