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2V7A
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CRYSTAL STRUCTURE OF THE T315I ABL MUTANT IN COMPLEX WITH THE INHIBITOR PHA-739358
Descriptor:PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1, N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE, MAGNESIUM ION
Authors:Modugno, M., Casale, E., Soncini, C., Rosettani, P., Colombo, R., Lupi, R., Rusconi, L., Fancelli, D., Carpinelli, P., Cameron, A.D., Isacchi, A., Moll, J.
Deposit date:2007-07-27
Release date:2007-09-18
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structure of the T315I Abl Mutant in Complex with the Aurora Kinases Inhibitor Pha-739358.
Cancer Res., 67, 2007
4ZZX
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STRUCTURE OF PARP2 CATALYTIC DOMAIN BOUND TO AN ISOINDOLINONE INHIBITOR
Descriptor:POLY [ADP-RIBOSE] POLYMERASE 2, 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
Authors: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.
Deposit date:2015-04-15
Release date:2015-08-12
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.65 Å)
Cite: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
4ZZY
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STRUCTURE OF HUMAN PARP2 CATALYTIC DOMAIN BOUND TO AN ISOINDOLINONE INHIBITOR
Descriptor:POLY [ADP-RIBOSE] POLYMERASE 2, 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
Authors: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.
Deposit date:2015-04-15
Release date:2015-08-12
Last modified:2015-09-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
4ZZZ
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STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO AN ISOINDOLINONE INHIBITOR
Descriptor:POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION, GLYCEROL, ...
Authors: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.
Deposit date:2015-04-15
Release date:2015-08-12
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite: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
5A00
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STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO AN ISOINDOLINONE INHIBITOR
Descriptor:POLY [ADP-RIBOSE] POLYMERASE 1, 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, SULFATE ION
Authors: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.
Deposit date:2015-04-15
Release date:2015-08-12
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.75 Å)
Cite: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
4CQE
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B-RAF KINASE V600E MUTANT IN COMPLEX WITH A DIARYLTHIAZOLE B-RAF INHIBITOR
Descriptor:SLC45A3-BRAF FUSION PROTEIN, 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
Authors: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.
Deposit date:2014-02-14
Release date:2014-12-10
Last modified:2019-01-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite: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