3BIV
 
 | | Human thrombin-in complex with UB-THR11 | | 分子名称: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin, ... | | 著者 | Gerlach, C, Smolinski, M, Steuber, H, Sotriffer, C.A, Heine, A, Hangauer, D.G, Klebe, G. | | 登録日 | 2007-12-01 | | 公開日 | 2007-12-25 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons
Angew.Chem.Int.Ed.Engl., 46, 2007
|
|
4YDG
 | | Crystal structure of compound 10 in complex with HTLV-1 Protease | | 分子名称: | HTLV-1 protease, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), SULFATE ION | | 著者 | Kuhnert, M, Blum, A, Steuber, H, Diederich, W.E. | | 登録日 | 2015-02-22 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | | 主引用文献 | Privileged Structures Meet Human T-Cell Leukemia Virus-1 (HTLV-1): C2-Symmetric 3,4-Disubstituted Pyrrolidines as Nonpeptidic HTLV-1 Protease Inhibitors.
J.Med.Chem., 58, 2015
|
|
4YDF
 | | Crystal structure of compound 9 in complex with HTLV-1 Protease | | 分子名称: | HTLV-1 Protease, N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide, SULFATE ION | | 著者 | Kuhnert, M, Blum, A, Steuber, H, Diederich, W.E. | | 登録日 | 2015-02-22 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.804 Å) | | 主引用文献 | Privileged Structures Meet Human T-Cell Leukemia Virus-1 (HTLV-1): C2-Symmetric 3,4-Disubstituted Pyrrolidines as Nonpeptidic HTLV-1 Protease Inhibitors.
J.Med.Chem., 58, 2015
|
|
3V3K
 | |
3LU8
 | | Human serum albumin in complex with compound 3 | | 分子名称: | N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide, Serum albumin | | 著者 | Buttar, D, Colclough, N, Gerhardt, S, MacFaul, P.A, Phillips, S.D, Plowright, A, Whittamore, P, Tam, K, Maskos, K, Steinbacher, S, Steuber, H. | | 登録日 | 2010-02-17 | | 公開日 | 2010-10-27 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
|
|
3LU6
 | | Human serum albumin in complex with compound 1 | | 分子名称: | Serum albumin, [(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]acetic acid | | 著者 | Buttar, D, Colclough, N, Gerhardt, S, MacFaul, P.A, Phillips, S.D, Plowright, A, Whittamore, P, Tam, K, Maskos, K, Steinbacher, S, Steuber, H. | | 登録日 | 2010-02-17 | | 公開日 | 2010-10-27 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
|
|
3LU7
 | | Human serum albumin in complex with compound 2 | | 分子名称: | 4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]butanoic acid, PHOSPHATE ION, Serum albumin | | 著者 | Buttar, D, Colclough, N, Gerhardt, S, MacFaul, P.A, Phillips, S.D, Plowright, A, Whittamore, P, Tam, K, Maskos, K, Steinbacher, S, Steuber, H. | | 登録日 | 2010-02-17 | | 公開日 | 2010-10-27 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
|
|
2AGT
 | | Aldose Reductase Mutant Leu 300 Pro complexed with Fidarestat | | 分子名称: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ... | | 著者 | Petrova, T, Steuber, H, Hazemann, I, Cousido-Siah, A, Mitschler, A, Chung, R, Oka, M, Klebe, G, El-Kabbani, O, Joachimiak, A, Podjarny, A. | | 登録日 | 2005-07-27 | | 公開日 | 2005-09-20 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Factorizing Selectivity Determinants of Inhibitor Binding toward Aldose and Aldehyde Reductases: Structural and Thermodynamic Properties of the Aldose Reductase Mutant Leu300Pro-Fidarestat Complex
J.Med.Chem., 48, 2005
|
|
4GV1
 | | PKB alpha in complex with AZD5363 | | 分子名称: | 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide, GLYCEROL, RAC-alpha serine/threonine-protein kinase | | 著者 | Addie, M, Ballard, P, Bird, G, Buttar, D, Currie, G, Davies, B, Debreczeni, J, Dry, H, Dudley, P, Greenwood, R, Hatter, G, Jestel, A, Johnson, P.D, Kettle, J.G, Lane, C, Lamont, G, Leach, A, Luke, R.W.A, Ogilvie, D, Page, K, Pass, M, Steinbacher, S, Steuber, H, Pearson, S, Ruston, L. | | 登録日 | 2012-08-30 | | 公開日 | 2013-02-27 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Discovery of 4-Amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (AZD5363), an Orally Bioavailable, Potent Inhibitor of Akt Kinases.
J.Med.Chem., 56, 2013
|
|
6SM8
 | | Human jak1 kinase domain in complex with inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile, Tyrosine-protein kinase JAK1 | | 著者 | Read, J.A, Steuber, H. | | 登録日 | 2019-08-21 | | 公開日 | 2020-04-29 | | 最終更新日 | 2020-05-27 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor.
J.Med.Chem., 63, 2020
|
|
3WZ8
 | | Endothiapepsin in complex with Gewald reaction-derived inhibitor (8) | | 分子名称: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Kuhnert, M, Steuber, H, Diederich, W.E. | | 登録日 | 2014-09-19 | | 公開日 | 2015-08-05 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors
Angew.Chem.Int.Ed.Engl., 54, 2015
|
|
3WZ6
 | | Endothiapepsin in complex with Gewald reaction-derived inhibitor (5) | | 分子名称: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Kuhnert, M, Steuber, H, Diederich, W.E. | | 登録日 | 2014-09-19 | | 公開日 | 2015-08-05 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.404 Å) | | 主引用文献 | Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors
Angew.Chem.Int.Ed.Engl., 54, 2015
|
|
3WZ7
 | | Endothiapepsin in complex with Gewald reaction-derived inhibitor (6) | | 分子名称: | DIMETHYL SULFOXIDE, Endothiapepsin, N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | | 著者 | Kuhnert, M, Steuber, H, Diederich, W.E. | | 登録日 | 2014-09-19 | | 公開日 | 2015-08-05 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors
Angew.Chem.Int.Ed.Engl., 54, 2015
|
|
6SMB
 | | Human jak1 kinase domain in complex with inhibitor | | 分子名称: | Tyrosine-protein kinase JAK1, ~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide | | 著者 | Read, J.A, Steuber, H. | | 登録日 | 2019-08-21 | | 公開日 | 2020-04-29 | | 最終更新日 | 2020-05-27 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Discovery of (2R)-N-[3-[2-[(3-Methoxy-1-methyl-pyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propenamide (AZD4205) as a Potent and Selective Janus Kinase 1 Inhibitor.
J.Med.Chem., 63, 2020
|
|
8ATL
 | | Discovery of IRAK4 Inhibitor 23 | | 分子名称: | 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 | | 著者 | 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. | | 登録日 | 2022-08-23 | | 公開日 | 2023-09-06 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.464 Å) | | 主引用文献 | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
|
|
8ATN
 | | Discovery of IRAK4 Inhibitor 38 | | 分子名称: | 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 | | 著者 | 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. | | 登録日 | 2022-08-23 | | 公開日 | 2023-09-06 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.171 Å) | | 主引用文献 | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
|
|
8ATB
 | | Discovery of IRAK4 Inhibitor 16 | | 分子名称: | 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 | | 著者 | 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. | | 登録日 | 2022-08-22 | | 公開日 | 2023-11-29 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
|
|
8BR6
 | | Discovery of IRAK4 Inhibitor 40 | | 分子名称: | 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 | | 著者 | 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. | | 登録日 | 2022-11-22 | | 公開日 | 2024-01-31 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.167 Å) | | 主引用文献 | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
|
|
8BR5
 | | Discovery of IRAK4 Inhibitor 41 | | 分子名称: | Interleukin-1 receptor-associated kinase 4, ~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | | 著者 | 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. | | 登録日 | 2022-11-22 | | 公開日 | 2024-01-31 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
|
|
8BR7
 | | Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839 | | 分子名称: | 3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide, Interleukin-1 receptor-associated kinase 4 | | 著者 | 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. | | 登録日 | 2022-11-22 | | 公開日 | 2024-01-31 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.119 Å) | | 主引用文献 | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 .
J.Med.Chem., 67, 2024
|
|
3WE8
 | | Pim-1 kinase in complex with Ruthenium-based inhibitor | | 分子名称: | Cyclopentadienyl(carbon monoxide)(7-oxo-7,10-dihydro-1,8-phenanthrolin-10-yl-kappa~2~C~10~,N~1~)ruthenium, SULFATE ION, Serine/threonine-protein kinase pim-1 | | 著者 | Waehler, K, Kraeling, K, Steuber, H, Meggers, E. | | 登録日 | 2013-07-02 | | 公開日 | 2014-05-21 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.954 Å) | | 主引用文献 | Non-ATP-Mimetic Organometallic Protein Kinase Inhibitor
ChemistryOpen, 2, 2013
|
|
3WHW
 | | MTH1 in complex with Ruthenium-based inhibitor | | 分子名称: | 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION, [4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-yl-kappaC~7~](carbonyl){1-[(2,6-dimethoxyphenoxy)carbonyl]cyclopenta-2,4-dien-1-yl}ruthenium | | 著者 | Streib, M, Kraeling, K, Richter, K, Steuber, H, Meggers, E. | | 登録日 | 2013-09-03 | | 公開日 | 2014-02-12 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.701 Å) | | 主引用文献 | An Organometallic Inhibitor for the Human Repair Enzyme 7,8-Dihydro-8-oxoguanosine Triphosphatase.
Angew.Chem.Int.Ed.Engl., 53, 2014
|
|
3WSJ
 | | HTLV-1 protease in complex with the HIV-1 protease inhibitor Indinavir | | 分子名称: | N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, Protease, SULFATE ION, ... | | 著者 | Kuhnert, M, Steuber, H, Diederich, W.E. | | 登録日 | 2014-03-14 | | 公開日 | 2014-10-22 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.404 Å) | | 主引用文献 | Structural basis for HTLV-1 protease inhibition by the HIV-1 protease inhibitor indinavir.
J.Med.Chem., 57, 2014
|
|
