3LPB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3lpb by Molmil](/molmil-images/mine/3lpb) | Crystal structure of Jak2 complexed with a potent 2,8-diaryl-quinoxaline inhibitor | Descriptor: | N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Tavares, G.A, Pissot-Soldermann, C, Gerspacher, M, Furet, P, Kroemer, M. | Deposit date: | 2010-02-05 | Release date: | 2010-04-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and SAR of potent, orally available 2,8-diaryl-quinoxalines as a new class of JAK2 inhibitors Bioorg.Med.Chem.Lett., 20, 2010
|
|
4DIJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dij by Molmil](/molmil-images/mine/4dij) | |
5LN2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ln2 by Molmil](/molmil-images/mine/5ln2) | |
4JPS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jps by Molmil](/molmil-images/mine/4jps) | Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Knapp, M.S, Elling, R.A. | Deposit date: | 2013-03-19 | Release date: | 2014-04-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation. Bioorg.Med.Chem.Lett., 23, 2013
|
|
8A0V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a0v by Molmil](/molmil-images/mine/8a0v) | Crystal structure of TEAD3 in complex with CPD2 | Descriptor: | DIMETHYL SULFOXIDE, MYRISTIC ACID, PHOSPHATE ION, ... | Authors: | Scheufler, C, Kallen, J. | Deposit date: | 2022-05-30 | Release date: | 2022-08-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.699 Å) | Cite: | The First Class of Small Molecules Potently Disrupting the YAP-TEAD Interaction by Direct Competition. Chemmedchem, 17, 2022
|
|
8A0U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a0u by Molmil](/molmil-images/mine/8a0u) | Crystal structure of TEAD3 in complex with CPD4 | Descriptor: | 2-[(2~{S})-2-(aminomethyl)-5-chloranyl-2-phenyl-3~{H}-1-benzofuran-4-yl]benzamide, MYRISTIC ACID, PHOSPHATE ION, ... | Authors: | Scheufler, C, Kallen, J. | Deposit date: | 2022-05-30 | Release date: | 2022-08-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.895 Å) | Cite: | The First Class of Small Molecules Potently Disrupting the YAP-TEAD Interaction by Direct Competition. Chemmedchem, 17, 2022
|
|
1JVP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1jvp by Molmil](/molmil-images/mine/1jvp) | |
1CJ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1cj1 by Molmil](/molmil-images/mine/1cj1) | GROWTH FACTOR RECEPTOR BINDING PROTEIN SH2 DOMAIN (HUMAN) COMPLEXED WITH A PHOSPHOTYROSYL DERIVATIVE | Descriptor: | PROTEIN (GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2), [1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYLCARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC ACID 3-AMINOBENZYLESTER | Authors: | Rahuel, J. | Deposit date: | 1999-04-21 | Release date: | 1999-12-22 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure-based design, synthesis, and X-ray crystallography of a high-affinity antagonist of the Grb2-SH2 domain containing an asparagine mimetic. J.Med.Chem., 42, 1999
|
|
6Q36
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6q36 by Molmil](/molmil-images/mine/6q36) | |
6Q2X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6q2x by Molmil](/molmil-images/mine/6q2x) | |
5EW3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ew3 by Molmil](/molmil-images/mine/5ew3) | |
8CAA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8caa by Molmil](/molmil-images/mine/8caa) | Crystal structure of TEAD4 in complex with YTP-13 | Descriptor: | (2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid, 4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide, PHOSPHATE ION, ... | Authors: | Scheufler, C, Kallen, J. | Deposit date: | 2023-01-24 | Release date: | 2023-04-12 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.999 Å) | Cite: | Optimization of a Class of Dihydrobenzofurane Analogs toward Orally Efficacious YAP-TEAD Protein-Protein Interaction Inhibitors. Chemmedchem, 18, 2023
|
|
8P0M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p0m by Molmil](/molmil-images/mine/8p0m) | Crystal structure of TEAD3 in complex with IAG933 | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 4-[(2~{S})-5-chloranyl-6-fluoranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-5-fluoranyl-6-(2-hydroxyethyloxy)-~{N}-methyl-pyridine-3-carboxamide, DIMETHYL SULFOXIDE, ... | Authors: | Scheufler, C, Villard, F, Chau, S. | Deposit date: | 2023-05-10 | Release date: | 2024-04-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.961 Å) | Cite: | Direct and selective pharmacological disruption of the YAP-TEAD interface by IAG933 inhibits Hippo-dependent and RAS-MAPK-altered cancers. Nat Cancer, 5, 2024
|
|
6Y20
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y20 by Molmil](/molmil-images/mine/6y20) | |
7TZ7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7tz7 by Molmil](/molmil-images/mine/7tz7) | PI3K alpha in complex with an inhibitor | Descriptor: | (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one, Isoform 3 of Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Tang, J. | Deposit date: | 2022-02-15 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem., 65, 2022
|
|
6YI8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6yi8 by Molmil](/molmil-images/mine/6yi8) | HUMAN FGFR4 KINASE DOMAIN (447-753) IN COMPLEX WITH ROBLITINIB | Descriptor: | Fibroblast growth factor receptor 4, N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide, SULFATE ION | Authors: | Ostermann, N. | Deposit date: | 2020-04-01 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Discovery of Roblitinib (FGF401) as a Reversible-Covalent Inhibitor of the Kinase Activity of Fibroblast Growth Factor Receptor 4. J.Med.Chem., 63, 2020
|
|
3TT0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tt0 by Molmil](/molmil-images/mine/3tt0) | Co-structure of Fibroblast Growth Factor Receptor 1 kinase domain with 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (BGJ398) | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea, Basic fibroblast growth factor receptor 1, GLYCEROL, ... | Authors: | Bussiere, D.E, Murray, J.M, Shu, W. | Deposit date: | 2011-09-13 | Release date: | 2012-06-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (NVP-BGJ398), a potent and selective inhibitor of the fibroblast growth factor receptor family of receptor tyrosine kinase. J.Med.Chem., 54, 2011
|
|
3QTI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qti by Molmil](/molmil-images/mine/3qti) | c-Met Kinase in Complex with NVP-BVU972 | Descriptor: | 6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline, CHLORIDE ION, GLYCEROL, ... | Authors: | Appleton, B.A. | Deposit date: | 2011-02-22 | Release date: | 2011-07-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Drug Resistance Screen Using a Selective MET Inhibitor Reveals a Spectrum of Mutations That Partially Overlap with Activating Mutations Found in Cancer Patients. Cancer Res., 71, 2011
|
|
8SBJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8sbj by Molmil](/molmil-images/mine/8sbj) | Co-structure Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform complexed with brain penetrant inhibitors | Descriptor: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Elling, R.A, Tang, J. | Deposit date: | 2023-04-03 | Release date: | 2023-07-19 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes. J.Med.Chem., 66, 2023
|
|
8SBC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8sbc by Molmil](/molmil-images/mine/8sbc) | Co-structure of Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform and brain penetrant inhibitors | Descriptor: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Knapp, M.S, Elling, R.A, Tang, J. | Deposit date: | 2023-04-03 | Release date: | 2023-07-19 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes. J.Med.Chem., 66, 2023
|
|
3FEA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fea by Molmil](/molmil-images/mine/3fea) | |
7R26
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r26 by Molmil](/molmil-images/mine/7r26) | PI3K delta in complex with SD5 | Descriptor: | 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Gutmann, S, Rummel, G, Shrestha, B. | Deposit date: | 2022-02-04 | Release date: | 2022-05-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem., 65, 2022
|
|
7R2B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7r2b by Molmil](/molmil-images/mine/7r2b) | PI3Kdelta in complex with an inhibitor | Descriptor: | (4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Gutmann, S, Rummel, G, Shrestha, B. | Deposit date: | 2022-02-04 | Release date: | 2022-05-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem., 65, 2022
|
|
3FE7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3fe7 by Molmil](/molmil-images/mine/3fe7) | |
4OQ3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4oq3 by Molmil](/molmil-images/mine/4oq3) | |