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4EE0
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BU of 4ee0 by Molmil
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
4EC0
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BU of 4ec0 by Molmil
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
4EDZ
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BU of 4edz by Molmil
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
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BU of 4edy by Molmil
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
3EZR
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BU of 3ezr by Molmil
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
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BU of 3f5x by Molmil
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
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BU of 3ezv by Molmil
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
5C7C
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BU of 5c7c by Molmil
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
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BU of 5c3h by Molmil
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
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BU of 5c7a by Molmil
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
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BU of 5c83 by Molmil
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
5C84
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BU of 5c84 by Molmil
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
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BU of 5c0l by Molmil
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
5C3K
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BU of 5c3k by Molmil
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
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BU of 5c7b by Molmil
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
5C0K
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BU of 5c0k by Molmil
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
5C7D
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BU of 5c7d by Molmil
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
2XR9
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BU of 2xr9 by Molmil
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
4DD8
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BU of 4dd8 by Molmil
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
2XX4
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BU of 2xx4 by Molmil
Macrolactone Inhibitor bound to HSP90 N-term
分子名称: (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
著者Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M.
登録日2010-11-08
公開日2011-11-16
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.199 Å)
主引用文献Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
2XX2
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BU of 2xx2 by Molmil
Macrolactone Inhibitor bound to HSP90 N-term
分子名称: (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
著者Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M.
登録日2010-11-08
公開日2011-11-16
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
2XX5
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BU of 2xx5 by Molmil
Macrolactone Inhibitor bound to HSP90 N-term
分子名称: (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
著者Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M.
登録日2010-11-08
公開日2011-11-16
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
8S0P
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A fragment-based inhibitor of SHP2
分子名称: 1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-14
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S0O
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A fragment-based inhibitor of SHP2
分子名称: 3-[4-chloranyl-2-(1H-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine, FORMIC ACID, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-14
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.834 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S0J
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A fragment-based inhibitor of SHP2
分子名称: 3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-14
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024

 

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