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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5FTO
 | | Crystal structure of the ALK kinase domain in complex with Entrectinib | | 分子名称: | ALK TYROSINE KINASE RECEPTOR, Entrectinib | | 著者 | Bossi, R, Canevari, G, Fasolini, M, Menichincheri, M, Ardini, E, Magnaghi, P, Avanzi, N, Banfi, P, Buffa, L, Ceriani, L, Colombo, M, Corti, L, Donati, D, Felder, E, Fiorelli, C, Fiorentini, F, Galvani, A, Isacchi, A, Lombardi Borgia, A, Marchionni, C, Nesi, M, Orrenius, C, Panzeri, A, Perrone, E, Pesenti, E, Rusconi, L, Saccardo, M.B, Vanotti, E, Orsini, P. | | 登録日 | 2016-01-14 | | 公開日 | 2016-04-06 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Discovery of Entrectinib: A New 3-Aminoindazole as a Potent Anaplastic Lymphoma Kinase (Alk), C-Ros Oncogene 1 Kinase (Ros1), and Pan-Tropomyosin Receptor Kinases (Pan-Trks) Inhibitor.
J.Med.Chem., 59, 2016
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5FTQ
 | | Crystal structure of the ALK kinase domain in complex with Cmpd 17 | | 分子名称: | ALK TYROSINE KINASE RECEPTOR, GLYCEROL, N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE | | 著者 | Bossi, R, Canevari, G, Fasolini, M, Menichincheri, M, Ardini, E, Magnaghi, P, Avanzi, N, Banfi, P, Buffa, L, Ceriani, L, Colombo, M, Corti, L, Donati, D, Felder, E, Fiorelli, C, Fiorentini, F, Galvani, A, Isacchi, A, Lombardi Borgia, A, Marchionni, C, Nesi, M, Orrenius, C, Panzeri, A, Perrone, E, Pesenti, E, Rusconi, L, Saccardo, M.B, Vanotti, E, Orsini, P. | | 登録日 | 2016-01-14 | | 公開日 | 2016-04-06 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of Entrectinib: A New 3-Aminoindazole as a Potent Anaplastic Lymphoma Kinase (Alk), C-Ros Oncogene 1 Kinase (Ros1), and Pan-Tropomyosin Receptor Kinases (Pan-Trks) Inhibitor.
J.Med.Chem., 59, 2016
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7NB1
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7NB3
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7NB2
 | | Crystal structure of human choline alpha in complex with an inhibitor | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | | 著者 | Casale, E, Fasolini, M. | | 登録日 | 2021-01-25 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
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3U10
 | | Tetramerization dynamics of the C-terminus underlies isoform-specific cAMP-gating in HCN channels | | 分子名称: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 | | 著者 | Lolicato, M, Nardini, M, Gazzarrini, S, Moller, S, Bertinetti, D, Herberg, F.W, Bolognesi, M, Martin, H, Fasolini, M, Bertrand, J.A, Arrigoni, C, Thiel, G, Moroni, A. | | 登録日 | 2011-09-29 | | 公開日 | 2011-10-26 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Tetramerization dynamics of C-terminal domain underlies isoform-specific cAMP gating in hyperpolarization-activated cyclic nucleotide-gated channels.
J.Biol.Chem., 286, 2011
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3U11
 | | Tetramerization dynamics of the C-terminus underlies isoform-specific cAMP-gating in HCN channels | | 分子名称: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, GLYCEROL, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 | | 著者 | Lolicato, M, Nardini, M, Gazzarrini, S, Moller, S, Bertinetti, D, Herberg, F.W, Bolognesi, M, Martin, H, Fasolini, M, Bertrand, J.A, Arrigoni, C, Thiel, G, Moroni, A. | | 登録日 | 2011-09-29 | | 公開日 | 2011-10-26 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Tetramerization dynamics of C-terminal domain underlies isoform-specific cAMP gating in hyperpolarization-activated cyclic nucleotide-gated channels.
J.Biol.Chem., 286, 2011
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3U0Z
 | | Tetramerization dynamics of the C-terminus underlies isoform-specific cAMP-gating in HCN channels | | 分子名称: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 | | 著者 | Lolicato, M, Nardini, M, Gazzarrini, S, Moller, S, Bertinetti, D, Herberg, F.W, Bolognesi, M, Martin, H, Fasolini, M, Bertrand, J.A, Arrigoni, C, Thiel, G, Moroni, A. | | 登録日 | 2011-09-29 | | 公開日 | 2011-10-26 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Tetramerization dynamics of C-terminal domain underlies isoform-specific cAMP gating in hyperpolarization-activated cyclic nucleotide-gated channels.
J.Biol.Chem., 286, 2011
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4CQE
 | | B-Raf Kinase V600E mutant in complex with a diarylthiazole B-Raf Inhibitor | | 分子名称: | N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide, SLC45A3-BRAF FUSION PROTEIN | | 著者 | Casale, E, Fasolini, M, Pulici, M, Traquandi, G, Marchionni, C, Modugno, M, Lupi, R, Amboldi, N, Colombo, N, Corti, L, Gasparri, F, Pastori, W, Scolaro, A, Donati, D, Felder, E, Galvani, A, Isacchi, A, Pesenti, E, Ciomei, M. | | 登録日 | 2014-02-14 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Optimization of Diarylthiazole B-Raf Inhibitors: Identification of a Compound Endowed with High Oral Antitumor Activity, Mitigated Herg Inhibition, and Low Paradoxical Effect.
Chemmedchem, 10, 2015
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4D0X
 | | Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | | 分子名称: | 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK2 | | 著者 | Canevari, G, Fasolini, M, Bertrand, J, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D. | | 登録日 | 2014-04-30 | | 公開日 | 2014-07-23 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
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4D0W
 | | Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | | 分子名称: | 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK2 | | 著者 | Bertrand, J, Canevari, G, Fasolini, M, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D. | | 登録日 | 2014-04-30 | | 公開日 | 2014-07-23 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
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4D1S
 | | Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | | 分子名称: | 2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide, TYROSINE-PROTEIN KINASE JAK2 | | 著者 | Bertrand, J, Canevari, G, Fasolini, M, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D. | | 登録日 | 2014-05-05 | | 公開日 | 2014-07-23 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
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2Y1X
 | | CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR | | 分子名称: | CHLORIDE ION, HISTONE-ARGININE METHYLTRANSFERASE CARM1, N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE, ... | | 著者 | Sack, J.S, Thieffine, S, Bandiera, T, Fasolini, M, Duke, G.J, Jayaraman, L, Kish, K.F, Klei, H.E, Purandare, A.V, Rosettani, P, Troiani, S, Xie, D, Bertrand, J.A. | | 登録日 | 2010-12-10 | | 公開日 | 2011-03-23 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors
Biochem.J., 436, 2011
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2Y1W
 | | CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR | | 分子名称: | 2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPERIDIN-1-YL}-N-METHYLETHANAMINE, HISTONE-ARGININE METHYLTRANSFERASE CARM1, SINEFUNGIN | | 著者 | Sack, J.S, Thieffine, S, Bandiera, T, Fasolini, M, Duke, G.J, Jayaraman, L, Kish, K.F, Klei, H.E, Purandare, A.V, Rosettani, P, Troiani, S, Xie, D, Bertrand, J.A. | | 登録日 | 2010-12-10 | | 公開日 | 2011-03-23 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural Basis for Carm1 Inhibition by Indole and Pyrazole Inhibitors
Biochem.J., 436, 2011
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3DU8
 | | Crystal structure of GSK-3 beta in complex with NMS-869553A | | 分子名称: | (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Glycogen synthase kinase-3 beta | | 著者 | Bossi, R.T. | | 登録日 | 2008-07-17 | | 公開日 | 2009-03-03 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | First Cdc7 kinase inhibitors: pyrrolopyridinones as potent and orally active antitumor agents. 2. Lead discovery.
J.Med.Chem., 52, 2009
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2YAC
 | | Crystal structure of Polo-like kinase 1 in complex with NMS-P937 | | 分子名称: | 1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO]-4,5-DIHYDROPYRIMIDO[5,4-G]INDAZOLE-3-CARBOXAMIDE, L(+)-TARTARIC ACID, SERINE/THREONINE-PROTEIN KINASE PLK1, ... | | 著者 | Bertrand, J.A, Bossi, R.T. | | 登録日 | 2011-02-18 | | 公開日 | 2011-04-06 | | 最終更新日 | 2019-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Nms-P937, a 4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline Derivative as Potent and Selective Polo-Like Kinase 1 Inhibitor.
Bioorg.Med.Chem.Lett., 21, 2011
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4AQ3
 | | HUMAN BCL-2 WITH PHENYLACYLSULFONAMIDE INHIBITOR | | 分子名称: | APOPTOSIS REGULATOR BCL-2, BCL-2-LIKE PROTEIN 1, N,N-dibutyl-4-chloranyl-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-4-[(7-iodanylnaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methyl-pyrazole-3-carboxamide | | 著者 | Bertrand, J.A, Fasolini, M, Modugno, M. | | 登録日 | 2012-04-12 | | 公開日 | 2012-06-06 | | 最終更新日 | 2012-11-21 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Identification of a Phenylacylsulfonamide Series of Dual Bcl-2/Bcl-Xl Antagonists.
Bioorg.Med.Chem.Lett., 22, 2012
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