6IB2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ib2 by Molmil](/molmil-images/mine/6ib2) | The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 4a | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | Authors: | Wolle, P, Hardick, J, Mueller, M.P, Rauh, D. | Deposit date: | 2018-11-28 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors. J.Med.Chem., 62, 2019
|
|
6IB0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ib0 by Molmil](/molmil-images/mine/6ib0) | The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 3a | Descriptor: | 1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one, Dual specificity mitogen-activated protein kinase kinase 7, TETRAETHYLENE GLYCOL | Authors: | Wolle, P, Hardick, J, Mueller, M.P, Rauh, D. | Deposit date: | 2018-11-28 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Targeting the MKK7-JNK (Mitogen-Activated Protein Kinase Kinase 7-c-Jun N-Terminal Kinase) Pathway with Covalent Inhibitors. J.Med.Chem., 62, 2019
|
|
6TFV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6TG1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6TFU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6TG0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6TFW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6TFY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6TFZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6S8A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s8a by Molmil](/molmil-images/mine/6s8a) | Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-07-09 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
|
|
6S89
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6s89 by Molmil](/molmil-images/mine/6s89) | Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19g | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-07-09 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.701 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
|
|
5O8V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5o8v by Molmil](/molmil-images/mine/5o8v) | |
5O8U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5o8u by Molmil](/molmil-images/mine/5o8u) | |
6HVF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hvf by Molmil](/molmil-images/mine/6hvf) | Kinase domain of cSrc in complex with compound 29B | Descriptor: | 1,2-ETHANEDIOL, Proto-oncogene tyrosine-protein kinase Src, ~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide | Authors: | Keul, M, Mueller, M.P, Rauh, D. | Deposit date: | 2018-10-10 | Release date: | 2019-10-23 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
|
|
7OVK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ovk by Molmil](/molmil-images/mine/7ovk) | Protein kinase MKK7 in complex with 5-bromo-2-hydroxyphenyl-substituted pyrazolopyrimidine | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7, GLYCEROL | Authors: | Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2021-06-15 | Release date: | 2022-07-20 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem., 65, 2022
|
|
7OVM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ovm by Molmil](/molmil-images/mine/7ovm) | Protein kinase MKK7 in complex with cyclobutyl-substituted indazole | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | Deposit date: | 2021-06-15 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem., 65, 2022
|
|
7OVN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ovn by Molmil](/molmil-images/mine/7ovn) | Protein kinase MKK7 in complex with tolyl-substituted indazole | Descriptor: | 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7 | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | Deposit date: | 2021-06-15 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem., 65, 2022
|
|
7OVJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ovj by Molmil](/molmil-images/mine/7ovj) | Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2021-06-15 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem., 65, 2022
|
|
7OVL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ovl by Molmil](/molmil-images/mine/7ovl) | Protein kinase MKK7 in complex with methoxycyclohexyl-substituted indazole | Descriptor: | 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7 | Authors: | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | Deposit date: | 2021-06-15 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem., 65, 2022
|
|
7OVI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ovi by Molmil](/molmil-images/mine/7ovi) | Protein kinase MKK7 in complex with phenethyltriazole-substituted pyrazolopyrimidine | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | Authors: | Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2021-06-15 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem., 65, 2022
|
|
6HVE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hve by Molmil](/molmil-images/mine/6hve) | Kinase domain of cSrc in complex with compound 9 | Descriptor: | Proto-oncogene tyrosine-protein kinase Src, ~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide | Authors: | Keul, M, Mueller, M.P, Rauh, D. | Deposit date: | 2018-10-10 | Release date: | 2019-10-23 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
|
|
6HHF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6HHI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6HHH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6HHG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|