7DV6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dv6 by Molmil](/molmil-images/mine/7dv6) | Discovery of Functionally Selective Transforming Growth Factor beta Type II Receptor (TGF-beta RII) Inhibitors as Anti-Fibrosis Agents | Descriptor: | 5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine, TGF-beta receptor type-2 | Authors: | Nishihata, J, Nomura, A, Miwa, S, Doi, S, Adachi, T. | Deposit date: | 2021-01-12 | Release date: | 2021-06-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Discovery of Selective Transforming Growth Factor beta Type II Receptor Inhibitors as Antifibrosis Agents. Acs Med.Chem.Lett., 12, 2021
|
|
7DTZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dtz by Molmil](/molmil-images/mine/7dtz) | FGFR4 complex with a covalent inhibitor | Descriptor: | Fibroblast growth factor receptor 4, N-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide, SULFATE ION | Authors: | Chen, X.J, Dai, S.Y, Chen, Y.H. | Deposit date: | 2021-01-07 | Release date: | 2021-04-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Investigation of Covalent Warheads in the Design of 2-Aminopyrimidine-based FGFR4 Inhibitors. Acs Med.Chem.Lett., 12, 2021
|
|
7DUA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dua by Molmil](/molmil-images/mine/7dua) | |
7DU9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7du9 by Molmil](/molmil-images/mine/7du9) | |
7DHL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dhl by Molmil](/molmil-images/mine/7dhl) | Crystal structure of FGFR3 in complex with pyrimidine derivative | Descriptor: | 5-[2-(3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine, Fibroblast growth factor receptor 3 | Authors: | Echizen, Y, Tateishi, Y, Amano, Y. | Deposit date: | 2020-11-16 | Release date: | 2021-02-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Synthesis and structure-activity relationships of pyrimidine derivatives as potent and orally active FGFR3 inhibitors with both increased systemic exposure and enhanced in vitro potency. Bioorg.Med.Chem., 33, 2021
|
|
7CQE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7cqe by Molmil](/molmil-images/mine/7cqe) | |
7F7W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7f7w by Molmil](/molmil-images/mine/7f7w) | JAK2-JH2 | Descriptor: | 2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol, Tyrosine-protein kinase JAK2 | Authors: | Niu, L. | Deposit date: | 2021-06-30 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Preclinical studies of Flonoltinib Maleate, a novel JAK2/FLT3 inhibitor, in treatment of JAK2 V617F -induced myeloproliferative neoplasms. Blood Cancer J, 12, 2022
|
|
7ER2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7er2 by Molmil](/molmil-images/mine/7er2) | Crystal structure of EGFR 696-1022 T790M/C797S in complex with LS_2_40 | Descriptor: | 5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine, Epidermal growth factor receptor | Authors: | Zhu, S.J, Yun, C.H. | Deposit date: | 2021-05-05 | Release date: | 2022-04-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.662 Å) | Cite: | Optimization of Brigatinib as New Wild-Type Sparing Inhibitors of EGFR T790M/C797S Mutants. Acs Med.Chem.Lett., 13, 2022
|
|
7D5O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7d5o by Molmil](/molmil-images/mine/7d5o) | C-Src in complex with TAS-120 | Descriptor: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one, Proto-oncogene tyrosine-protein kinase Src | Authors: | Qu, L.Z, Chen, Y.H. | Deposit date: | 2020-09-27 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Structural insights into the potency and selectivity of covalent pan-FGFR inhibitors Commun Chem, 5, 2022
|
|
7F3M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7f3m by Molmil](/molmil-images/mine/7f3m) | Crystal structure of FGFR4 kinase domain with PRN1371 | Descriptor: | 6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one, Fibroblast growth factor receptor 4, SULFATE ION | Authors: | Chen, X.J, Qu, L.Z, Dai, S.Y, Wei, H.D, Chen, Y.H. | Deposit date: | 2021-06-16 | Release date: | 2022-01-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.289 Å) | Cite: | Structural insights into the potency and selectivity of covalent pan-FGFR inhibitors Commun Chem, 5, 2022
|
|
7FCZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7fcz by Molmil](/molmil-images/mine/7fcz) | Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor | Descriptor: | N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Su, H.X, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2021-07-15 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis. Angew.Chem.Int.Ed.Engl., 61, 2022
|
|
7FD0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7fd0 by Molmil](/molmil-images/mine/7fd0) | Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor | Descriptor: | N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Su, H.X, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2021-07-15 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis. Angew.Chem.Int.Ed.Engl., 61, 2022
|
|
7FEH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7feh by Molmil](/molmil-images/mine/7feh) | Crystal structure of human DDR1 in complex with CH5541127 | Descriptor: | Epithelial discoidin domain-containing receptor 1, N-[(5-chloranyl-2-ethylsulfonyl-phenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyloxy)benzamide, NITRATE ION | Authors: | Fukami, T.A, Kadono, S, Matsuura, T. | Deposit date: | 2021-07-20 | Release date: | 2022-07-27 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Novel potent and highly selective DDR1 inhibitors from integrated lead finding Medicinal Chemistry Research, 32, 2023
|
|
7OLX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7olx by Molmil](/molmil-images/mine/7olx) | MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group | Descriptor: | CHLORIDE ION, Tyrosine-protein kinase Mer, ~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | Deposit date: | 2021-05-20 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy. J.Med.Chem., 64, 2021
|
|
7OLS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ols by Molmil](/molmil-images/mine/7ols) | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group | Descriptor: | 5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | Deposit date: | 2021-05-20 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy. J.Med.Chem., 64, 2021
|
|
7OLV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7olv by Molmil](/molmil-images/mine/7olv) | MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group | Descriptor: | 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Pflug, A, Schimpl, M, McCoull, W, Nissink, J.W.M, Winter-Holt, J. | Deposit date: | 2021-05-20 | Release date: | 2021-09-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Optimization of an Imidazo[1,2- a ]pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with In Vivo Efficacy. J.Med.Chem., 64, 2021
|
|
7OXB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7oxb by Molmil](/molmil-images/mine/7oxb) | |
7P3V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7p3v by Molmil](/molmil-images/mine/7p3v) | B-Raf V600E structure bound to a new inhibitor | Descriptor: | Serine/threonine-protein kinase B-raf, ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide | Authors: | Schneider, M, Gelin, M, Cohen-Gonsaud, M, Labesse, G. | Deposit date: | 2021-07-08 | Release date: | 2021-11-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Structure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding. J.Med.Chem., 65, 2022
|
|
7OZD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ozd by Molmil](/molmil-images/mine/7ozd) | FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 34. | Descriptor: | 1,2-ETHANEDIOL, Fibroblast growth factor receptor 1, N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide, ... | Authors: | Trinh, C.H, Turner, L.D, Fishwick, C.W.G. | Deposit date: | 2021-06-27 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor. J.Med.Chem., 65, 2022
|
|
7OZB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ozb by Molmil](/molmil-images/mine/7ozb) | FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 38. | Descriptor: | 1,2-ETHANEDIOL, 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol, Fibroblast growth factor receptor 1, ... | Authors: | Trinh, C.H, Turner, L.D, Fishwick, C.W.G. | Deposit date: | 2021-06-27 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor. J.Med.Chem., 65, 2022
|
|
7OZF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ozf by Molmil](/molmil-images/mine/7ozf) | FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 19. | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Fibroblast growth factor receptor 1, ... | Authors: | Trinh, C.H, Turner, L.D, Fishwick, C.W.G. | Deposit date: | 2021-06-28 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor. J.Med.Chem., 65, 2022
|
|
7OZY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ozy by Molmil](/molmil-images/mine/7ozy) | FGFR2 kinase domain (residues 461-763) in complex with 38. | Descriptor: | 1,2-ETHANEDIOL, 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol, Fibroblast growth factor receptor 2, ... | Authors: | Trinh, C.H, Turner, L.D, Fishwick, C.W.G. | Deposit date: | 2021-06-29 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor. J.Med.Chem., 65, 2022
|
|
7OTE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ote by Molmil](/molmil-images/mine/7ote) | Src Kinase Domain in complex with ponatinib | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, GLYCEROL, ... | Authors: | Soriano-Maldonado, P, Cuesta-Hernandez, H.N, Plaza-Menacho, I. | Deposit date: | 2021-06-10 | Release date: | 2022-06-22 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | An allosteric switch between the activation loop and a c-terminal palindromic phospho-motif controls c-Src function. Nat Commun, 14, 2023
|
|
7PCD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7pcd by Molmil](/molmil-images/mine/7pcd) | HER2 IN COMPLEX WITH A COVALENT INHIBITOR | Descriptor: | 1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one, Receptor tyrosine-protein kinase erbB-2 | Authors: | Bader, G. | Deposit date: | 2021-08-03 | Release date: | 2022-07-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Discovery of potent and selective HER2 inhibitors with efficacy against HER2 exon 20 insertion-driven tumors, which preserve wild-type EGFR signaling. Nat Cancer, 3, 2022
|
|
7Q6H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7q6h by Molmil](/molmil-images/mine/7q6h) | |