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4ZZY
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BU of 4zzy by Molmil
Structure of human PARP2 catalytic domain bound to an isoindolinone inhibitor
Descriptor: 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 2
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:2024-01-10
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
4ZZX
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BU of 4zzx by Molmil
Structure of PARP2 catalytic domain bound to an isoindolinone inhibitor
Descriptor: 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 2
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:2024-01-10
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
4ZZZ
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BU of 4zzz by Molmil
Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor
Descriptor: 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, GLYCEROL, POLY [ADP-RIBOSE] POLYMERASE 1, ...
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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BU of 5a00 by Molmil
Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor
Descriptor: 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
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
2X9E
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BU of 2x9e by Molmil
HUMAN MPS1 IN COMPLEX WITH NMS-P715
Descriptor: DUAL SPECIFICITY PROTEIN KINASE TTK, N-(2,6-DIETHYLPHENYL)-1-METHYL-8-({4-[(1-METHYLPIPERIDIN-4-YL)CARBAMOYL]-2-(TRIFLUOROMETHOXY)PHENYL}AMINO)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
Authors:Colombo, R, Caldarelli, M, Mennecozzi, M, Giorgini, M.L, Sola, F, Cappella, P, Perrera, C, DePaolini, S.R, Rusconi, L, Cucchi, U, Avanzi, N, Bertrand, J.A, Bossi, R.T, Pesenti, E, Galvani, A, Isacchi, A, Colotta, F, Donati, D, Moll, J.
Deposit date:2010-03-17
Release date:2010-12-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Targeting the Mitotic Checkpoint for Cancer Therapy with Nms-P715, an Inhibitor of Mps1 Kinase.
Cancer Res., 70, 2010
4CWN
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BU of 4cwn by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors: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.
Deposit date:2014-04-03
Release date:2014-07-09
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4CWT
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BU of 4cwt by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 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
Authors: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.
Deposit date:2014-04-03
Release date:2014-07-09
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4CWS
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BU of 4cws by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 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
Authors: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.
Deposit date:2014-04-03
Release date:2014-07-09
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4CWF
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BU of 4cwf by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 5-propyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors: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.
Deposit date:2014-04-02
Release date:2014-07-09
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4CWR
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BU of 4cwr by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors: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.
Deposit date:2014-04-03
Release date:2014-07-09
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4CWQ
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BU of 4cwq by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors: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.
Deposit date:2014-04-03
Release date:2014-07-09
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4CWP
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BU of 4cwp by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors: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.
Deposit date:2014-04-03
Release date:2014-07-09
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4CWO
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BU of 4cwo by Molmil
Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor
Descriptor: 5-(2-amino-[1,2,4]triazolo[1,5-c]quinazolin-5-ylmethyl)-benzene-1,3-diol, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors: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.
Deposit date:2014-04-03
Release date:2014-07-09
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4B7P
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BU of 4b7p by Molmil
Structure of HSP90 with NMS-E973 inhibitor bound
Descriptor: 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors: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.
Deposit date:2012-08-21
Release date:2013-05-29
Last modified:2013-07-17
Method:X-RAY DIFFRACTION (1.7 Å)
Cite: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
4BQG
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BU of 4bqg by Molmil
structure of HSP90 with an inhibitor bound
Descriptor: 5-(3,4-dichloro-phenoxy)-benzene-1,3-diol, HSP90AA1 PROTEIN
Authors: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.
Deposit date:2013-05-30
Release date:2013-10-23
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Nms-E973 as Novel, Selective and Potent Inhibitor of Heat Shock Protein 90 (Hsp90).
Bioorg.Med.Chem., 21, 2013
4BQJ
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BU of 4bqj by Molmil
structure of HSP90 with an inhibitor bound
Descriptor: 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors: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.
Deposit date:2013-05-30
Release date:2013-10-23
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2 Å)
Cite: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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