1U9Q
| Crystal structure of cruzain bound to an alpha-ketoester | Descriptor: | [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER, cruzipain | Authors: | Lange, M, Weston, S.G, Cheng, H, Culliane, M, Fiorey, M.M, Grisostomi, C, Hardy, L.W, Hartstough, D.S, Pallai, P.V, Tilton, R.F, Baldino, C.M, Brinen, L.S, Engel, J.C, Choe, Y, Price, M.S, Craik, C.S. | Deposit date: | 2004-08-10 | Release date: | 2005-03-29 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Development of alpha-keto-based inhibitors of cruzain, a cysteine protease implicated in Chagas disease Bioorg.Med.Chem., 13, 2005
|
|
8ATL
| Discovery of IRAK4 Inhibitor 23 | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-08-23 | Release date: | 2023-09-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.464 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
|
|
8ATN
| Discovery of IRAK4 Inhibitor 38 | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-08-23 | Release date: | 2023-09-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.171 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
|
|
8ATB
| Discovery of IRAK4 Inhibitor 16 | Descriptor: | GLYCEROL, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-08-22 | Release date: | 2023-11-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
|
|
8BR7
| Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839 | Descriptor: | 3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-11-22 | Release date: | 2024-01-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.119 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
|
|
8BR5
| Discovery of IRAK4 Inhibitor 41 | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-11-22 | Release date: | 2024-01-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
|
|
8BR6
| Discovery of IRAK4 Inhibitor 40 | Descriptor: | ACETATE ION, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide | Authors: | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wengner, A.M, Guimond, N, Thaler, T, Platzek, J, Ewerspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | Deposit date: | 2022-11-22 | Release date: | 2024-01-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.167 Å) | Cite: | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
|
|
6Y5B
| 5-HT3A receptor in Salipro (apo, asymmetric) | Descriptor: | 5-hydroxytryptamine receptor 3A | Authors: | Zhang, Y, Dijkman, P.M, Zou, R, Zandl-Lang, M, Sanchez, R.M, Eckhardt-Strelau, L, Koefeler, H, Vogel, H, Yuan, S, Kudryashev, M. | Deposit date: | 2020-02-25 | Release date: | 2020-12-23 | Last modified: | 2021-03-03 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Asymmetric opening of the homopentameric 5-HT 3A serotonin receptor in lipid bilayers. Nat Commun, 12, 2021
|
|
6Y59
| 5-HT3A receptor in Salipro (apo, C5 symmetric) | Descriptor: | 5-hydroxytryptamine receptor 3A | Authors: | Zhang, Y, Dijkman, P.M, Zou, R, Zandl-Lang, M, Sanchez, R.M, Eckhardt-Strelau, L, Koefeler, H, Vogel, H, Yuan, S, Kudryashev, M. | Deposit date: | 2020-02-25 | Release date: | 2020-12-23 | Last modified: | 2021-03-03 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Asymmetric opening of the homopentameric 5-HT 3A serotonin receptor in lipid bilayers. Nat Commun, 12, 2021
|
|
6Y5A
| Serotonin-bound 5-HT3A receptor in Salipro | Descriptor: | 5-hydroxytryptamine receptor 3A, SEROTONIN | Authors: | Zhang, Y, Dijkman, P.M, Zou, R, Zandl-Lang, M, Sanchez, R.M, Eckhardt-Strelau, L, Koefeler, H, Vogel, H, Yuan, S, Kudryashev, M. | Deposit date: | 2020-02-25 | Release date: | 2020-12-23 | Last modified: | 2021-03-03 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Asymmetric opening of the homopentameric 5-HT 3A serotonin receptor in lipid bilayers. Nat Commun, 12, 2021
|
|