4EDZ
 
 | | Crystal structure of hH-PGDS with water displacing inhibitor | | 分子名称: | 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | | 著者 | Day, J.E, Thorarensen, A, Trujillo, J.I. | | 登録日 | 2012-03-27 | | 公開日 | 2012-05-16 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
|
|
4EDY
 | | Crystal structure of hH-PGDS with water displacing inhibitor | | 分子名称: | 4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ... | | 著者 | Day, J.E, Thorarensen, A, Trujillo, J.I, Kiefer, J.R. | | 登録日 | 2012-03-27 | | 公開日 | 2012-10-03 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
|
|
4EC0
 | | Crystal structure of hH-PGDS with water displacing inhibitor | | 分子名称: | 4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | | 著者 | Day, J.E, Thorarensen, A, Trujillo, J.I. | | 登録日 | 2012-03-26 | | 公開日 | 2012-05-16 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
|
|
4EE0
 | | Crystal structure of hH-PGDS with water displacing inhibitor | | 分子名称: | 4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, Hematopoietic prostaglandin D synthase, L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE, ... | | 著者 | Day, J.E, Thorarensen, A, Trujillo, J.I. | | 登録日 | 2012-03-28 | | 公開日 | 2012-07-18 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Bioorg.Med.Chem.Lett., 22, 2012
|
|
2XR9
 | | Crystal structure of Autotaxin (ENPP2) | | 分子名称: | CALCIUM ION, ECTONUCLEOTIDE PYROPHOSPHATASE/PHOSPHODIESTERASE FAMILY MEMBER 2, IODIDE ION, ... | | 著者 | Kamtekar, S, Hausmann, J, Day, J.E, Christodoulou, E, Perrakis, A. | | 登録日 | 2010-09-13 | | 公開日 | 2011-01-19 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structural basis of substrate discrimination and integrin binding by autotaxin.
Nat. Struct. Mol. Biol., 18, 2011
|
|
5C7C
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18 | | 分子名称: | (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | 登録日 | 2015-06-24 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
|
|
5C3H
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1 | | 分子名称: | 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | 登録日 | 2015-06-17 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
|
|
5C7A
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 7 | | 分子名称: | (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | 登録日 | 2015-06-24 | | 公開日 | 2015-08-12 | | 最終更新日 | 2015-09-09 | | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
|
|
5C83
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 21 | | 分子名称: | (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | 登録日 | 2015-06-25 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
|
|
5C7D
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17 | | 分子名称: | (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | 登録日 | 2015-06-24 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
|
|
5C84
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20 | | 分子名称: | (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | 登録日 | 2015-06-25 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
|
|
5C0L
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2 | | 分子名称: | 4-(4-bromo-1H-pyrazol-1-yl)piperidinium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | 登録日 | 2015-06-12 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
|
|
5C0K
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3 | | 分子名称: | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase XIAP, ... | | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | 登録日 | 2015-06-12 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
|
|
5C3K
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 4 | | 分子名称: | (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | 登録日 | 2015-06-17 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
|
|
5C7B
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5 | | 分子名称: | (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | 著者 | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | 登録日 | 2015-06-24 | | 公開日 | 2015-08-12 | | 最終更新日 | 2015-09-09 | | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | | 主引用文献 | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
|
|
4DD8
 | | ADAM-8 metalloproteinase domain with bound batimastat | | 分子名称: | 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Hall, T, Shieh, H.S, Day, J.E, Caspers, N, Chrencik, J.E, Williams, J.M, Pegg, L.E, Pauley, A.M, Moon, A.F, Krahn, J.M, Fischer, D.H, Kiefer, J.R, Tomasselli, A.G, Zack, M.D. | | 登録日 | 2012-01-18 | | 公開日 | 2012-06-06 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure of human ADAM-8 catalytic domain complexed with batimastat.
Acta Crystallogr.,Sect.F, 68, 2012
|
|
3EZR
 | | CDK-2 with indazole inhibitor 17 bound at its active site | | 分子名称: | 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline, Cell division protein kinase 2 | | 著者 | Kiefer, J.R, Day, J.E, Caspers, N.L, Mathis, K.J, Kretzmer, K.K, Weinberg, R.A, Reitz, B.A, Stegeman, R.A, Trujillo, J.I, Huang, W, Thorarensen, A, Xing, L, Wrightstone, A, Christine, L, Compton, R, Li, X. | | 登録日 | 2008-10-23 | | 公開日 | 2009-02-03 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | 2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor
Bioorg.Med.Chem.Lett., 19, 2009
|
|
3F5X
 | | CDK-2-Cyclin complex with indazole inhibitor 9 bound at its active site | | 分子名称: | 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline, Cell division protein kinase 2, Cyclin-A2, ... | | 著者 | Kiefer, J.R, Day, J.E, Caspers, N.L, Mathis, K.J, Kretzmer, K.K, Weinberg, R.A, Reitz, B.A, Stegeman, R.A, Trujillo, J.I, Huang, W, Thorarensen, A, Xing, L, Wrightstone, A, Christine, L, Compton, R, Li, X. | | 登録日 | 2008-11-04 | | 公開日 | 2009-02-03 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | 2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor.
Bioorg.Med.Chem.Lett., 19, 2009
|
|
3EZV
 | | CDK-2 with indazole inhibitor 9 bound at its active site | | 分子名称: | 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline, Cell division protein kinase 2 | | 著者 | Kiefer, J.R, Day, J.E, Caspers, N.L, Mathis, K.J, Kretzmer, K.K, Weinberg, R.A, Reitz, B.A, Stegeman, R.A, Trujillo, J.I, Huang, W, Thorarensen, A, Xing, L, Wrightstone, A, Christine, L, Compton, R, Li, X. | | 登録日 | 2008-10-23 | | 公開日 | 2009-02-03 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | 2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor
Bioorg.Med.Chem.Lett., 19, 2009
|
|
3KXO
 | | An orally active inhibitor bound at the active site of HPGDS | | 分子名称: | 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide, GLUTATHIONE, Glutathione-requiring prostaglandin D synthase, ... | | 著者 | Kiefer, J.R, Day, J.E, Thorarensen, A. | | 登録日 | 2009-12-03 | | 公開日 | 2010-09-01 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Discovery of an oral potent selective inhibitor of hematopoietic prostaglandin D synthase
TO BE PUBLISHED
|
|
3LCD
 | | Inhibitor Bound to A DFG-In structure of the Kinase Domain of CSF-1R | | 分子名称: | Macrophage colony-stimulating factor 1 receptor, N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-diamine, SULFATE ION | | 著者 | Kamtekar, S, Day, J.E, Reitz, B.A, Mathis, K.J, Meyers, M.J. | | 登録日 | 2010-01-10 | | 公開日 | 2010-03-02 | | 最終更新日 | 2017-07-26 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode
Bioorg.Med.Chem.Lett., 20, 2010
|
|
3LCO
 | | Inhibitor Bound to A DFG-Out structure of the Kinase Domain of CSF-1R | | 分子名称: | 3-({4-methoxy-5-[(4-methoxybenzyl)oxy]pyridin-2-yl}methoxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine, Macrophage colony-stimulating factor 1 receptor | | 著者 | Kamtekar, S, Day, J.E, Reitz, B.A, Mathis, K.J, Meyers, M.J. | | 登録日 | 2010-01-11 | | 公開日 | 2010-09-15 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | Structure-based drug design enables conversion of a DFG-in binding CSF-1R kinase inhibitor to a DFG-out binding mode.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
