4ZZY
| Structure of human PARP2 catalytic domain bound to an isoindolinone inhibitor | 分子名称: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 2 | 著者 | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | 登録日 | 2015-04-15 | 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 | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy. J.Med.Chem., 58, 2015
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4ZZX
| Structure of PARP2 catalytic domain bound to an isoindolinone inhibitor | 分子名称: | 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 2 | 著者 | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | 登録日 | 2015-04-15 | 公開日 | 2015-08-12 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy. J.Med.Chem., 58, 2015
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4ZZZ
| Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | 分子名称: | 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, GLYCEROL, POLY [ADP-RIBOSE] POLYMERASE 1, ... | 著者 | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | 登録日 | 2015-04-15 | 公開日 | 2015-08-12 | 最終更新日 | 2019-03-06 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy. J.Med.Chem., 58, 2015
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5A00
| Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | 分子名称: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION | 著者 | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | 登録日 | 2015-04-15 | 公開日 | 2015-08-12 | 最終更新日 | 2019-03-06 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy. J.Med.Chem., 58, 2015
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2XCK
| Crystal structure of PDK1 in complex with a pyrazoloquinazoline inhibitor | 分子名称: | 1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N-[(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE 1, GLYCEROL, ... | 著者 | Angiolini, M, Banfi, P, Casale, E, Casuscelli, F, Fiorelli, C, Saccardo, M.B, Silvagni, M, Zuccotto, F. | 登録日 | 2010-04-23 | 公開日 | 2010-07-28 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure-Based Optimization of Potent Pdk1 Inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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2XCH
| Crystal structure of PDK1 in complex with a pyrazoloquinazoline inhibitor | 分子名称: | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE 1, 8-(CYCLOHEXA-2,5-DIEN-1-YLIDENEAMINO)-1-(PIPERIDIN-4-YLMETHYL)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, GLYCEROL, ... | 著者 | Angiolini, M, Banfi, P, Casale, E, Casuscelli, F, Fiorelli, C, Saccardo, M.B, Silvagni, M, Zuccotto, F. | 登録日 | 2010-04-23 | 公開日 | 2010-07-28 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-Based Optimization of Potent Pdk1 Inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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4CWN
| Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 分子名称: | 5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | 登録日 | 2014-04-03 | 公開日 | 2014-07-09 | 最終更新日 | 2017-06-28 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4CWT
| Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 分子名称: | 2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | 登録日 | 2014-04-03 | 公開日 | 2014-07-09 | 最終更新日 | 2017-06-28 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4CWS
| Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 分子名称: | 2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | 登録日 | 2014-04-03 | 公開日 | 2014-07-09 | 最終更新日 | 2017-06-28 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4CWF
| Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 分子名称: | 5-propyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | 登録日 | 2014-04-02 | 公開日 | 2014-07-09 | 最終更新日 | 2017-06-28 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4CWR
| Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 分子名称: | 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | 登録日 | 2014-04-03 | 公開日 | 2014-07-09 | 最終更新日 | 2017-06-28 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4CWQ
| Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 分子名称: | 2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | 登録日 | 2014-04-03 | 公開日 | 2014-07-09 | 最終更新日 | 2017-06-28 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4CWP
| Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 分子名称: | 5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | 登録日 | 2014-04-03 | 公開日 | 2014-07-09 | 最終更新日 | 2017-06-28 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4CWO
| Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 分子名称: | 5-(2-amino-[1,2,4]triazolo[1,5-c]quinazolin-5-ylmethyl)-benzene-1,3-diol, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | 登録日 | 2014-04-03 | 公開日 | 2014-07-09 | 最終更新日 | 2017-06-28 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4B7P
| Structure of HSP90 with NMS-E973 inhibitor bound | 分子名称: | 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Fogliatto, G, Gianellini, L, Brasca, M.G, Casale, E, Ballinari, D, Ciomei, M, Degrassi, A, De Ponti, A, Germani, M, Guanci, M, Paolucci, M, Polucci, P, Russo, M, Sola, F, Valsasina, B, Visco, C, Zuccotto, F, Donati, D, Felder, E, Galvani, A, Pesenti, E, Mantegani, S, Isacchi, A. | 登録日 | 2012-08-21 | 公開日 | 2013-05-29 | 最終更新日 | 2013-07-17 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Nms-E973, a Novel Synthetic Inhibitor of Hsp90 with Activity in Models of Drug Resistance to Targeted Agents, Including Intracranial Metastases. Clin.Cancer Res., 19, 2013
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4BQG
| structure of HSP90 with an inhibitor bound | 分子名称: | 5-(3,4-dichloro-phenoxy)-benzene-1,3-diol, HSP90AA1 PROTEIN | 著者 | Casale, E, Brasca, M.G, Mantegani, S, Amboldi, N, Bindi, S, Caronni, D, Ceccarelli, W, Colombo, N, DePonti, A, Donati, D, Ermoli, A, Fachin, G, Felder, E.R, Ferguson, R.D, Fiorelli, C, Guanci, M, Isacchi, A, Pesenti, E, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Fogliatto, G. | 登録日 | 2013-05-30 | 公開日 | 2013-10-23 | 最終更新日 | 2017-06-28 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of Nms-E973 as Novel, Selective and Potent Inhibitor of Heat Shock Protein 90 (Hsp90). Bioorg.Med.Chem., 21, 2013
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4BQJ
| structure of HSP90 with an inhibitor bound | 分子名称: | 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | 著者 | Casale, E, Brasca, M.G, Mantegani, S, Amboldi, N, Bindi, S, Caronni, D, Ceccarelli, W, Colombo, N, DePonti, A, Donati, D, Ermoli, A, Fachin, G, Felder, E.R, Ferguson, R.D, Fiorelli, C, Guanci, M, Isacchi, A, Pesenti, E, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Fogliatto, G. | 登録日 | 2013-05-30 | 公開日 | 2013-10-23 | 最終更新日 | 2017-06-28 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of Nms-E973 as Novel, Selective and Potent Inhibitor of Heat Shock Protein 90 (Hsp90). Bioorg.Med.Chem., 21, 2013
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5K4Z
| M. thermoresistible IMPDH in complex with IMP and Compound 6 | 分子名称: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide | 著者 | Pacitto, A, Ascher, D.B, Blundell, T.L. | 登録日 | 2016-05-22 | 公開日 | 2016-10-19 | 最終更新日 | 2017-01-25 | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | 主引用文献 | Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis. ACS Infect Dis, 3, 2017
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7M7V
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5K4X
| M. thermoresistible IMPDH in complex with IMP and Compound 1 | 分子名称: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide | 著者 | Pacitto, A, Ascher, D.B, Blundell, T.L. | 登録日 | 2016-05-22 | 公開日 | 2016-10-19 | 最終更新日 | 2017-01-25 | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | 主引用文献 | Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis. ACS Infect Dis, 3, 2017
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8QUX
| Hexameric HIV-1 CA in complex with DDD00100333 | 分子名称: | 1,2-ETHANEDIOL, 4-benzyl-3,4-dihydroquinoxalin-2(1H)-one, Spacer peptide 1 | 著者 | Petit, A.P, Fyfe, P.K. | 登録日 | 2023-10-17 | 公開日 | 2024-03-27 | 最終更新日 | 2024-04-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments. Chemmedchem, 2024
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6AGT
| Crystal structure of PfKRS complexed with chromone inhibitor | 分子名称: | COBALT (II) ION, FORMIC ACID, LYSINE, ... | 著者 | Yogavel, M, Sharma, A, Sharma, A, Baragana, B, Walpole, C. | 登録日 | 2018-08-14 | 公開日 | 2019-03-13 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.953 Å) | 主引用文献 | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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8QV1
| Hexameric HIV-1 CA in complex with DDD01728505 | 分子名称: | Spacer peptide 1, methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate | 著者 | Petit, A.P, Fyfe, P.K. | 登録日 | 2023-10-17 | 公開日 | 2024-03-27 | 最終更新日 | 2024-04-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments. Chemmedchem, 2024
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8QUK
| Hexameric HIV-1 CA in complex with DDD00100439 | 分子名称: | (phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate, 1,2-ETHANEDIOL, Spacer peptide 1 | 著者 | Petit, A.P, Fyfe, P.K. | 登録日 | 2023-10-16 | 公開日 | 2024-03-27 | 最終更新日 | 2024-04-17 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments. Chemmedchem, 2024
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8QUW
| Hexameric HIV-1 CA in complex with DDD01044153 | 分子名称: | (4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one, 1,2-ETHANEDIOL, Spacer peptide 1 | 著者 | Petit, A.P, Fyfe, P.K. | 登録日 | 2023-10-17 | 公開日 | 2024-03-27 | 最終更新日 | 2024-04-17 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments. Chemmedchem, 2024
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