8OUS
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![BU of 8ous by Molmil](/molmil-images/mine/8ous) | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19 | Descriptor: | (1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol, Mitogen-activated protein kinase kinase kinase 12 | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | Deposit date: | 2023-04-24 | Release date: | 2023-07-26 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy. J.Med.Chem., 66, 2023
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8OUR
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![BU of 8our by Molmil](/molmil-images/mine/8our) | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16 | Descriptor: | 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12 | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | Deposit date: | 2023-04-24 | Release date: | 2023-07-26 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy. J.Med.Chem., 66, 2023
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8PQC
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![BU of 8pqc by Molmil](/molmil-images/mine/8pqc) | c-KIT kinase domain in complex with avapritinib derivative 9 | Descriptor: | (1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-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, Kleinboelting, S.B, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQA
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![BU of 8pqa by Molmil](/molmil-images/mine/8pqa) | c-KIT kinase domain in complex with avapritinib derivative 4 | Descriptor: | 6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine, Mast/stem cell growth factor receptor Kit | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQD
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![BU of 8pqd by Molmil](/molmil-images/mine/8pqd) | c-KIT kinase domain in complex with avapritinib derivative 10 | Descriptor: | Mast/stem cell growth factor receptor Kit, ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]ethanamide | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQ9
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![BU of 8pq9 by Molmil](/molmil-images/mine/8pq9) | c-KIT kinase domain in complex with avapritinib | Descriptor: | (1~{S})-1-(4-fluorophenyl)-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, SULFATE ION | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQI
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![BU of 8pqi by Molmil](/molmil-images/mine/8pqi) | PDGFRA T674I mutant kinase domain in complex with avapritinib derivative 9 | Descriptor: | (1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-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, DI(HYDROXYETHYL)ETHER, Platelet-derived growth factor receptor alpha | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQF
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![BU of 8pqf by Molmil](/molmil-images/mine/8pqf) | c-KIT kinase domain in complex with avapritinib derivative 12 | Descriptor: | Mast/stem cell growth factor receptor Kit, methyl ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQH
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![BU of 8pqh by Molmil](/molmil-images/mine/8pqh) | PDGFRA T674I mutant kinase domain in complex with avapritinib | Descriptor: | (1~{S})-1-(4-fluorophenyl)-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, DI(HYDROXYETHYL)ETHER, Platelet-derived growth factor receptor alpha | Authors: | Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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8PQJ
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![BU of 8pqj by Molmil](/molmil-images/mine/8pqj) | PDGFRA wild-type kinase domain | Descriptor: | Platelet-derived growth factor receptor alpha | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.82 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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8PQK
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![BU of 8pqk by Molmil](/molmil-images/mine/8pqk) | |
8PQG
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![BU of 8pqg by Molmil](/molmil-images/mine/8pqg) | c-KIT T670I mutated kinase domain in complex with avapritinib | Descriptor: | (1~{S})-1-(4-fluorophenyl)-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, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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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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8PEH
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![BU of 8peh by Molmil](/molmil-images/mine/8peh) | Crystal structure of Lotus japonicus SYMRK kinase domain D738N | Descriptor: | 1,2-ETHANEDIOL, Receptor-like kinase SYMRK, SULFATE ION | Authors: | Noergaard, M.M.M, Gysel, K, Hansen, S.B, Andersen, K.R. | Deposit date: | 2023-06-14 | Release date: | 2024-02-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Phosphorylation of the alpha-I motif in SYMRK drives root nodule organogenesis. Proc.Natl.Acad.Sci.USA, 121, 2024
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6PMA
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![BU of 6pma by Molmil](/molmil-images/mine/6pma) | TRK-A IN COMPLEX WITH LIGAND | Descriptor: | High affinity nerve growth factor receptor, N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-methoxyphenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamide | Authors: | Subramanian, G, Brown, D.G. | Deposit date: | 2019-07-01 | Release date: | 2020-02-26 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Synthetic inhibitor leads of human tropomyosin receptor kinase A ( h TrkA). Rsc Med Chem, 11, 2020
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6P69
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![BU of 6p69 by Molmil](/molmil-images/mine/6p69) | |
6P7G
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![BU of 6p7g by Molmil](/molmil-images/mine/6p7g) | The co-crystal structure of BRAF(V600E) with PHI1 | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide, Serine/threonine-protein kinase B-raf | Authors: | Agianian, B, Gavathiotis, E. | Deposit date: | 2019-06-05 | Release date: | 2020-09-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Inhibitors of BRAF dimers using an allosteric site. Nat Commun, 11, 2020
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6PL1
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![BU of 6pl1 by Molmil](/molmil-images/mine/6pl1) | TRK-A IN COMPLEX WITH LIGAND 1B | Descriptor: | High affinity nerve growth factor receptor, N-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]urea | Authors: | Subramanian, G. | Deposit date: | 2019-06-30 | Release date: | 2019-10-09 | Last modified: | 2019-10-30 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Lead identification and characterization of hTrkA type 2 inhibitors. Bioorg.Med.Chem.Lett., 29, 2019
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6PMB
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![BU of 6pmb by Molmil](/molmil-images/mine/6pmb) | TRK-A IN COMPLEX WITH LIGAND 1a | Descriptor: | 2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide, High affinity nerve growth factor receptor | Authors: | Subramanian, G, Brown, D.G. | Deposit date: | 2019-07-01 | Release date: | 2020-02-26 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Synthetic inhibitor leads of human tropomyosin receptor kinase A ( h TrkA). Rsc Med Chem, 11, 2020
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6P1L
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![BU of 6p1l by Molmil](/molmil-images/mine/6p1l) | Crystal structure of EGFR in complex with EAI045 | Descriptor: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-05-20 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors. Acs Med.Chem.Lett., 10, 2019
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6P1D
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![BU of 6p1d by Molmil](/molmil-images/mine/6p1d) | Crystal structure of EGFR with mutant-selective dihydrodibenzodiazepinone allosteric inhibitor | Descriptor: | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ... | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-05-19 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors. Acs Med.Chem.Lett., 10, 2019
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6P3D
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![BU of 6p3d by Molmil](/molmil-images/mine/6p3d) | The co-crystal structure of BRAF(V600E) with ponatinib | Descriptor: | 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, AMMONIUM ION, ... | Authors: | Agianian, B, Gavathiotis, E. | Deposit date: | 2019-05-23 | Release date: | 2020-09-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Inhibitors of BRAF dimers using an allosteric site. Nat Commun, 11, 2020
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6P68
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![BU of 6p68 by Molmil](/molmil-images/mine/6p68) | |
6P8Q
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![BU of 6p8q by Molmil](/molmil-images/mine/6p8q) | EGFR in complex with a dihydrodibenzodiazepinone allosteric inhibitor. | Descriptor: | 1,2-ETHANEDIOL, 10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, ADENOSINE MONOPHOSPHATE, ... | Authors: | Yun, C.H, Heppner, D.E, Eck, M.J. | Deposit date: | 2019-06-07 | Release date: | 2019-12-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors. Acs Med.Chem.Lett., 10, 2019
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