7SI5
| CRYSTAL STRUCTURE OF EED WITH MRTX-1919 | Descriptor: | (4R)-8-(1,3-dimethyl-1H-pyrazol-5-yl)-5-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}imidazo[1,2-c]pyrimidine-2-carbonitrile, 1,2-ETHANEDIOL, FORMIC ACID, ... | Authors: | Gunn, R.J, Burns, A.C, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-10-12 | Release date: | 2022-11-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | CRYSTAL STRUCTURE OF EED WITH MRTX-1919 TO BE PUBLISHED
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7SI4
| CRYSTAL STRUCTURE OF EED WITH MRTX-2219 | Descriptor: | (4S)-8-{4-[(dimethylamino)methyl]-2-methylphenyl}-5-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}imidazo[1,2-c]pyrimidine-2-carbonitrile, FORMIC ACID, Polycomb protein EED | Authors: | Gunn, R.J, Burns, A.C, Lawson, J.D, Marx, M.A. | Deposit date: | 2021-10-12 | Release date: | 2022-11-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | CRYSTAL STRUCTURE OF EED WITH MRTX-2219 TO BE PUBLISHED
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7UKS
| Crystal structure of SOS1 with phthalazine inhibitor bound (compound 15) | Descriptor: | 4-methyl-N-{(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}-7-(piperazin-1-yl)phthalazin-1-amine, Son of sevenless homolog 1 | Authors: | Gunn, R.J, Lawson, J.D, Ketcham, J.M, Marx, M.A. | Deposit date: | 2022-04-01 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Design and Discovery of MRTX0902, a Potent, Selective, Brain-Penetrant, and Orally Bioavailable Inhibitor of the SOS1:KRAS Protein-Protein Interaction. J.Med.Chem., 65, 2022
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7UKR
| Crystal Structure of SOS1 with MRTX0902, a Potent and Selective Inhibitor of the SOS1:KRAS Protein-Protein Interaction | Descriptor: | 2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile, Son of sevenless homolog 1 | Authors: | Gunn, R.J, Lawson, J.D, Ketcham, J.M, Marx, M.A. | Deposit date: | 2022-04-01 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design and Discovery of MRTX0902, a Potent, Selective, Brain-Penetrant, and Orally Bioavailable Inhibitor of the SOS1:KRAS Protein-Protein Interaction. J.Med.Chem., 65, 2022
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8V8U
| PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12). | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-12-06 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.93 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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8V8H
| PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4). | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-12-05 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (3.58 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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8V8V
| PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-12-06 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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8V8J
| PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5). | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-12-05 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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8V8I
| PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5). | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, CHLORIDE ION, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | Authors: | Gunn, R.J, Lawson, J.D. | Deposit date: | 2023-12-05 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein. J.Med.Chem., 67, 2024
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7S1Q
| PRMT5/MEP50 crystal structure with MTA and a phthalazinone inhibitor bound (Compound 9) | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5, ... | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Smith, C.R, Kulyk, S, Marx, M.A. | Deposit date: | 2021-09-02 | Release date: | 2022-01-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers. J.Med.Chem., 65, 2022
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7SER
| PRMT5/MEP50 with compound 30 bound | Descriptor: | (2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ... | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Smith, C.R, Kulyk, S, Marx, M.A. | Deposit date: | 2021-10-01 | Release date: | 2022-01-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers. J.Med.Chem., 65, 2022
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7SES
| PRMT5/MEP50 with compound 29 bound | Descriptor: | (2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ... | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Smith, C.R, Kulyk, S, Marx, M.A. | Deposit date: | 2021-10-01 | Release date: | 2022-01-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers. J.Med.Chem., 65, 2022
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7S1S
| PRMT5/MEP50 crystal structure with MTA and MRTX-1719 bound | Descriptor: | (7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ... | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A. | Deposit date: | 2021-09-02 | Release date: | 2022-01-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers. J.Med.Chem., 65, 2022
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7S1R
| PRMT5/MEP50 crystal structure with MTA and a phthalazinone inhibitor bound (compound (M)-31) | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5, ... | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A. | Deposit date: | 2021-09-02 | Release date: | 2022-01-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers. J.Med.Chem., 65, 2022
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7S1P
| PRMT5/MEP50 crystal structure with sinefungin bound | Descriptor: | Methylosome protein 50, Protein arginine N-methyltransferase 5, SINEFUNGIN | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A. | Deposit date: | 2021-09-02 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers. J.Med.Chem., 65, 2022
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7S0U
| PRMT5/MEP50 crystal structure with MTA and phthalazinone fragment bound | Descriptor: | 1,2-ETHANEDIOL, 4-(aminomethyl)phthalazin-1(2H)-one, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Smith, C.R, Kulyk, S, Marx, M.A. | Deposit date: | 2021-08-31 | Release date: | 2022-01-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers. J.Med.Chem., 65, 2022
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6USZ
| Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Vigers, G.P, Smith, D.J. | Deposit date: | 2019-10-28 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer. J.Med.Chem., 63, 2020
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6USX
| Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | Descriptor: | 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Vigers, G.P, Smith, D.J. | Deposit date: | 2019-10-28 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer. J.Med.Chem., 63, 2020
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6UT0
| Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Vigers, G.P, Smith, D.J. | Deposit date: | 2019-10-29 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer. J.Med.Chem., 63, 2020
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