6GJ5
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 15 | Descriptor: | (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.499 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6GJ7
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22 | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6GJ6
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 18 | Descriptor: | (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A, Phan, J. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.761 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6GJ8
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH BI 2852 | Descriptor: | (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | Deposit date: | 2018-05-16 | Release date: | 2019-07-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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7U8H
| Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit | Descriptor: | 1H-benzimidazol-2-ylmethanethiol, 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, GTPase KRas, ... | Authors: | Phan, J, Fesik, S.W. | Deposit date: | 2022-03-08 | Release date: | 2022-11-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
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8ONV
| KRAS-G13D in complex with BI-2493 | Descriptor: | (7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2023-04-04 | Release date: | 2023-06-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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7ACF
| CRYSTAL STRUCTURE OF CRYSTAL FORM 2 OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 | Descriptor: | (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Kessler, D. | Deposit date: | 2020-09-10 | Release date: | 2020-11-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Reply to Tran et al.: Dimeric KRAS protein-protein interaction stabilizers. Proc. Natl. Acad. Sci. U.S.A., 117, 2020
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6QUU
| Crystal Structure of KRAS-G12D in complex with GMP-PCP | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER | Authors: | Fischer, G, Kessler, D, Muellauer, B, Wolkerstorfer, B. | Deposit date: | 2019-02-28 | Release date: | 2019-07-31 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.477 Å) | Cite: | KRAS Binders Hidden in Nature. Chemistry, 25, 2019
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6QUV
| Crystal Structure of KRAS-G12D in complex with GMP-PCP and compound 15R | Descriptor: | (6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-5-one, GTPase KRas, MAGNESIUM ION, ... | Authors: | Fischer, G, Kessler, D, Muellauer, B, Wolkerstorfer, B. | Deposit date: | 2019-02-28 | Release date: | 2019-07-31 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.475 Å) | Cite: | KRAS Binders Hidden in Nature. Chemistry, 25, 2019
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6QUX
| Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 15 | Descriptor: | (6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-5-one, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Fischer, G, Kessler, D, Muellauer, B, Wolkerstorfer, B. | Deposit date: | 2019-02-28 | Release date: | 2019-07-31 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | KRAS Binders Hidden in Nature. Chemistry, 25, 2019
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6QUW
| Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 9b | Descriptor: | (3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole, GTPase KRas, MAGNESIUM ION, ... | Authors: | Fischer, G, Kessler, D, Muellauer, B, Wolkerstorfer, B. | Deposit date: | 2019-02-28 | Release date: | 2019-07-31 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.242 Å) | Cite: | KRAS Binders Hidden in Nature. Chemistry, 25, 2019
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8AFC
| CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 12 | Descriptor: | 2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Boettcher, J, Kessler, D. | Deposit date: | 2022-07-16 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
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8AFB
| CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 23 (BI-0474) | Descriptor: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Boettcher, J, Kessler, D. | Deposit date: | 2022-07-16 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
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8AFD
| CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a | Descriptor: | (4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1H-benzimidazol-2-ylmethanethiol, GTPase KRas, ... | Authors: | Boettcher, J, Kessler, D. | Deposit date: | 2022-07-16 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.633 Å) | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
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8AG2
| Crystal structure of the BPTF bromodomain in complex with BI-7190 | Descriptor: | 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one, Nucleosome-remodeling factor subunit BPTF | Authors: | Bader, G, Boettcher, J, Wolkerstorfer, B. | Deposit date: | 2022-07-19 | Release date: | 2022-08-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.025 Å) | Cite: | Discovery of a Chemical Probe to Study Implications of BPTF Bromodomain Inhibition in Cellular and in vivo Experiments. Chemmedchem, 18, 2023
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8AZY
| KRAS-G12D in complex with BI-2865 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AZR
| KRAS in complex with precursor 1 | Descriptor: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AZV
| KRAS in complex with BI-2865 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AZX
| KRAS-G12C in complex with BI-2865 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8B00
| KRAS-G13D in complex with BI-2865 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AZZ
| KRAS-G12V in complex with BI-2865 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-21 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AHC
| Crystal structure of the BRD9 bromodomain with BI-7189 | Descriptor: | Bromodomain-containing protein 9, [2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium | Authors: | Bader, G, Boettcher, J, Weiss-Puxbaum, A. | Deposit date: | 2022-07-21 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.504 Å) | Cite: | Discovery of a Chemical Probe to Study Implications of BPTF Bromodomain Inhibition in Cellular and in vivo Experiments. Chemmedchem, 18, 2023
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