4EE0
| Crystal structure of hH-PGDS with water displacing inhibitor | Descriptor: | 4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, Hematopoietic prostaglandin D synthase, L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE, ... | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I. | Deposit date: | 2012-03-28 | Release date: | 2012-07-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | 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
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4EC0
| Crystal structure of hH-PGDS with water displacing inhibitor | Descriptor: | 4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I. | Deposit date: | 2012-03-26 | Release date: | 2012-05-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | 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
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4EDZ
| Crystal structure of hH-PGDS with water displacing inhibitor | Descriptor: | 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase, ... | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I. | Deposit date: | 2012-03-27 | Release date: | 2012-05-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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
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4EDY
| Crystal structure of hH-PGDS with water displacing inhibitor | Descriptor: | 4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ... | Authors: | Day, J.E, Thorarensen, A, Trujillo, J.I, Kiefer, J.R. | Deposit date: | 2012-03-27 | Release date: | 2012-10-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | 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
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4DD8
| ADAM-8 metalloproteinase domain with bound batimastat | Descriptor: | 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, CALCIUM ION, CHLORIDE ION, ... | Authors: | 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. | Deposit date: | 2012-01-18 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of human ADAM-8 catalytic domain complexed with batimastat. Acta Crystallogr.,Sect.F, 68, 2012
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2XR9
| Crystal structure of Autotaxin (ENPP2) | Descriptor: | CALCIUM ION, ECTONUCLEOTIDE PYROPHOSPHATASE/PHOSPHODIESTERASE FAMILY MEMBER 2, IODIDE ION, ... | Authors: | Kamtekar, S, Hausmann, J, Day, J.E, Christodoulou, E, Perrakis, A. | Deposit date: | 2010-09-13 | Release date: | 2011-01-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural basis of substrate discrimination and integrin binding by autotaxin. Nat. Struct. Mol. Biol., 18, 2011
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3EZR
| CDK-2 with indazole inhibitor 17 bound at its active site | Descriptor: | 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline, Cell division protein kinase 2 | Authors: | 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. | Deposit date: | 2008-10-23 | Release date: | 2009-02-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 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
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3F5X
| CDK-2-Cyclin complex with indazole inhibitor 9 bound at its active site | Descriptor: | 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline, Cell division protein kinase 2, Cyclin-A2, ... | Authors: | 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. | Deposit date: | 2008-11-04 | Release date: | 2009-02-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 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
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3EZV
| CDK-2 with indazole inhibitor 9 bound at its active site | Descriptor: | 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline, Cell division protein kinase 2 | Authors: | 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. | Deposit date: | 2008-10-23 | Release date: | 2009-02-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | 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
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2XX4
| Macrolactone Inhibitor bound to HSP90 N-term | Descriptor: | (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | Deposit date: | 2010-11-08 | Release date: | 2011-11-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.199 Å) | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies. Acs Chem.Biol., 6, 2011
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2XX5
| Macrolactone Inhibitor bound to HSP90 N-term | Descriptor: | (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADECINE-10-CARBOXAMIDE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | Deposit date: | 2010-11-08 | Release date: | 2011-11-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies. Acs Chem.Biol., 6, 2011
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2XX2
| Macrolactone Inhibitor bound to HSP90 N-term | Descriptor: | (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | Deposit date: | 2010-11-08 | Release date: | 2011-11-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies. Acs Chem.Biol., 6, 2011
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5BVN
| Fragment-based discovery of potent and selective DDR1/2 inhibitors | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | Deposit date: | 2015-06-05 | Release date: | 2015-08-12 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5BVK
| Fragment-based discovery of potent and selective DDR1/2 inhibitors | Descriptor: | 1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea, Epithelial discoidin domain-containing receptor 1, IODIDE ION | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | Deposit date: | 2015-06-05 | Release date: | 2015-08-05 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5BVO
| Fragment-based discovery of potent and selective DDR1/2 inhibitors | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | Deposit date: | 2015-06-05 | Release date: | 2015-08-05 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5BVW
| Fragment-based discovery of potent and selective DDR1/2 inhibitors | Descriptor: | Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE | Authors: | Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G. | Deposit date: | 2015-06-05 | Release date: | 2015-08-05 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett., 6, 2015
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3LXN
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3LXP
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3LXK
| Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 | Descriptor: | 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile, Tyrosine-protein kinase JAK3 | Authors: | Chrencik, J.E, Patny, A, Leung, I.K, Korniski, B, Emmons, T.L, Benson, T.E. | Deposit date: | 2010-02-25 | Release date: | 2010-06-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6. J.Mol.Biol., 400, 2010
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3LXL
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5C7C
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18 | Descriptor: | (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 | Authors: | 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. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2015-09-09 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | 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
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5C3H
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1 | Descriptor: | 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | 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. | Deposit date: | 2015-06-17 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | 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
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5C7A
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 7 | Descriptor: | (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | 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. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2015-09-09 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | 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
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5C83
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 21 | Descriptor: | (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 | Authors: | 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. | Deposit date: | 2015-06-25 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | 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
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5C7D
| Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17 | Descriptor: | (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 | Authors: | 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. | Deposit date: | 2015-06-24 | Release date: | 2015-08-12 | Last modified: | 2015-09-09 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | 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
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