6HHF
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![BU of 6hhf by Molmil](/molmil-images/mine/6hhf) | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor Borussertib | Descriptor: | Borussertib, RAC-alpha serine/threonine-protein kinase | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | Deposit date: | 2018-08-28 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Preclinical Efficacy of Covalent-Allosteric AKT Inhibitor Borussertib in Combination with Trametinib inKRAS-Mutant Pancreatic and Colorectal Cancer. Cancer Res., 79, 2019
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6HHI
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![BU of 6hhi by Molmil](/molmil-images/mine/6hhi) | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 30b | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | Deposit date: | 2018-08-28 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt. Chem Sci, 10, 2019
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6HHG
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![BU of 6hhg by Molmil](/molmil-images/mine/6hhg) | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27 | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | Deposit date: | 2018-08-28 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt. Chem Sci, 10, 2019
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6HHJ
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![BU of 6hhj by Molmil](/molmil-images/mine/6hhj) | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 24b | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | Deposit date: | 2018-08-28 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt. Chem Sci, 10, 2019
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6HHH
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![BU of 6hhh by Molmil](/molmil-images/mine/6hhh) | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 31 | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | Deposit date: | 2018-08-28 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt. Chem Sci, 10, 2019
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7B85
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![BU of 7b85 by Molmil](/molmil-images/mine/7b85) | Crystal Structure of EGFR-WT in Complex with TAK-788 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-12-12 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem., 65, 2022
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7A6I
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![BU of 7a6i by Molmil](/molmil-images/mine/7a6i) | Crystal Structure of EGFR-T790M/V948R in Complex with LDC8201 | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-08-25 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem., 65, 2022
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7A6K
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![BU of 7a6k by Molmil](/molmil-images/mine/7a6k) | Crystal Structure of EGFR-T790M/V948R in Complex with TAK-788 | Descriptor: | Epidermal growth factor receptor, SULFATE ION, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-08-25 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem., 65, 2022
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7A6J
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![BU of 7a6j by Molmil](/molmil-images/mine/7a6j) | Crystal Structure of EGFR-T790M/V948R in Complex with Poziotinib | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one, Epidermal growth factor receptor, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-08-25 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem., 65, 2022
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7NH4
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![BU of 7nh4 by Molmil](/molmil-images/mine/7nh4) | |
7NH5
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![BU of 7nh5 by Molmil](/molmil-images/mine/7nh5) | |
5O8U
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![BU of 5o8u by Molmil](/molmil-images/mine/5o8u) | |
5O8V
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![BU of 5o8v by Molmil](/molmil-images/mine/5o8v) | |
6S9W
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![BU of 6s9w by Molmil](/molmil-images/mine/6s9w) | |
6S9X
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![BU of 6s9x by Molmil](/molmil-images/mine/6s9x) | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 15c | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[3-[1-[[4-[5-[(4-hydroxyphenyl)methyl]-6-oxidanylidene-2-phenyl-1~{H}-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide | Authors: | Landel, I, Mueller, M.P, Rauh, D. | Deposit date: | 2019-07-15 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Covalent-Allosteric Inhibitors to Achieve Akt Isoform-Selectivity. Angew.Chem.Int.Ed.Engl., 58, 2019
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6TFW
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![BU of 6tfw by Molmil](/molmil-images/mine/6tfw) | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18d | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6TFY
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![BU of 6tfy by Molmil](/molmil-images/mine/6tfy) | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18c | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(3-oxidanylpropoxy)phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6TFZ
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![BU of 6tfz by Molmil](/molmil-images/mine/6tfz) | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 19 | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SULFATE ION, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6TFV
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![BU of 6tfv by Molmil](/molmil-images/mine/6tfv) | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18b | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Epidermal growth factor receptor, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6TG1
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![BU of 6tg1 by Molmil](/molmil-images/mine/6tg1) | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21b | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SODIUM ION, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6TFU
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![BU of 6tfu by Molmil](/molmil-images/mine/6tfu) | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 14d | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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6TG0
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![BU of 6tg0 by Molmil](/molmil-images/mine/6tg0) | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21a | Descriptor: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SULFATE ION, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-11-14 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach. J.Med.Chem., 63, 2020
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8PQE
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![BU of 8pqe by Molmil](/molmil-images/mine/8pqe) | c-KIT kinase domain in complex with avapritinib derivative 11 | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ... | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQB
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![BU of 8pqb by Molmil](/molmil-images/mine/8pqb) | c-KIT kinase domain in complex with avapritinib derivative 8 | Descriptor: | (1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit | Authors: | Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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6HMP
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![BU of 6hmp by Molmil](/molmil-images/mine/6hmp) | Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azoimidazole-based Inhibitor (compound 3) | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide, Casein kinase I isoform delta, PHOSPHATE ION | Authors: | Pichlo, C, Schehr, M, Charl, J, Brunstein, E, Peifer, C, Baumann, U. | Deposit date: | 2018-09-12 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.039 Å) | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach. Photochem. Photobiol. Sci., 18, 2019
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