Author results

2BTR
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STRUCTURE OF CDK2 COMPLEXED WITH PNU-198873
Descriptor:CELL DIVISION PROTEIN KINASE 2, N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE
Authors:Vulpetti, A., Casale, E., Roletto, F., Amici, R., Villa, M., Pevarello, P.
Deposit date:2005-06-06
Release date:2005-11-09
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure-Based Drug Design to the Discovery of New 2-Aminothiazole Cdk2 Inhibitors.
J.Mol.Graph.Model., 24, 2006
2BTS
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STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032
Descriptor:CELL DIVISION PROTEIN KINASE 2, 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE
Authors:Vulpetti, A., Casale, E., Roletto, F., Amici, R., Villa, M., Pevarello, P.
Deposit date:2005-06-06
Release date:2005-11-09
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structure-Based Drug Design to the Discovery of New 2-Aminothiazole Cdk2 Inhibitors.
J.Mol.Graph.Model., 24, 2006
6FUG
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR 3-((3-((3-(AMINOMETHYL)PHENYL)AMINO)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YL)AMINO)PHENOL
Descriptor:Complement factor D, 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
Authors:Mac Sweeney, A., Ostermann, N., Vulpetti, A., Maibaum, J., Erbel, P., Lorthiois, E., Yoon, T., Randl, S., Ruedisser, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6FUH
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (4-((3-(AMINOMETHYL)PHENYL)AMINO)QUINAZOLIN-2-YL)-L-VALINE
Descriptor:Complement factor D, (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid
Authors:Mac Sweeney, A., Ostermann, N., Vulpetti, A., Maibaum, J., Erbel, P., Lorthiois, E., Yoon, T., Randl, S., Ruedisser, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6FUI
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR 3-((3-((3-(AMINOMETHYL)PHENYL)AMINO)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YL)AMINO)PHENOL
Descriptor:Complement factor D, (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
Authors:Mac Sweeney, A., Ostermann, N., Vulpetti, A., Maibaum, J., Erbel, P., Lorthiois, E., Yoon, T., Randl, S., Ruedisser, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6FUJ
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR N-(3'-(AMINOMETHYL)-[1,1'-BIPHENYL]-3-YL)-3-METHYLBUTANAMIDE
Descriptor:Complement factor D, ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide
Authors:Mac Sweeney, A., Ostermann, N., Vulpetti, A., Maibaum, J., Erbel, P., Lorthiois, E., Yoon, T., Randl, S., Ruedisser, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6FUT
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (S)-3'-(AMINOMETHYL)-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)-[1,1'-BIPHENYL]-3-CARBOXAMIDE
Descriptor:Complement factor D, 3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide, SUCCINIC ACID
Authors:Mac Sweeney, A., Vulpetti, A., Erbel, P., Lorthiois, E., Maibaum, J., Randl, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
3NK8
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TRYPSIN IN COMPLEX WITH FLUORINE-CONTAINING FRAGMENT
Descriptor:Cationic trypsin, DIMETHYL SULFOXIDE, CALCIUM ION, ...
Authors:Schiering, N., Vulpetti, A., Dalvit, C.
Deposit date:2010-06-18
Release date:2010-11-10
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments.
Proteins, 78, 2010
3NKK
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TRYPSIN IN COMPLEX WITH FLUORINE CONTAINING FRAGMENT
Descriptor:Cationic trypsin, DIMETHYL SULFOXIDE, CALCIUM ION, ...
Authors:Schiering, N., Vulpetti, A., Dalvit, C.
Deposit date:2010-06-20
Release date:2010-11-10
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments.
Proteins, 78, 2010
1VYW
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STRUCTURE OF CDK2/CYCLIN A WITH PNU-292137
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, SULFATE ION, ...
Authors:Pevarello, P., Brasca, M.G., Amici, R., Orsini, P., Traquandi, G., Corti, L., Piutti, C., Sansonna, P., Villa, M., Pierce, B.S., Pulici, M., Giordano, P., Martina, K., Fritzen, E.L., Nugent, R.A., Casale, E., Cameron, A., Ciomei, M., Roletto, F., Isacchi, A., Fogliatto, G., Pesenti, E., Pastori, W., Marsiglio, A., Leach, K.L., Clare, P.M., Fiorentini, F., Varasi, M., Vulpetti, A., Warpehoski, M.A.
Deposit date:2004-05-07
Release date:2004-06-10
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:3-Aminopyrazole Inhibitors of Cdk2/Cyclin a as Antitumor Agents. Part 1. Lead Finding
J.Med.Chem., 47, 2004
1VYZ
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STRUCTURE OF CDK2 COMPLEXED WITH PNU-181227
Descriptor:CELL DIVISION PROTEIN KINASE 2, N-(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)BENZAMIDE
Authors:Pevarello, P., Brasca, M.G., Amici, R., Orsini, P., Traquandi, G., Corti, L., Piutti, C., Sansonna, P., Villa, M., Pierce, B.S., Pulici, M., Giordano, G., Martina, K., Lfritzen, E., Nugent, R.A., Casale, E., Cameron, A., Ciomei, M., Roletto, F., Isacchi, A., Fogliatto, G., Pesenti, E., Pastori, W., Marsiglio, W., Leach, K.L., Clare, P.M., Fiorentini, F., Varasi, M., Vulpetti, A., Warpehoski, M.A.
Deposit date:2004-05-07
Release date:2004-06-17
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:3-Aminopyrazole Inhibitors of Cdk2/Cyclin a as Antitumor Agents. 1. Lead Finding
J.Med.Chem., 47, 2004
2BKZ
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STRUCTURE OF CDK2-CYCLIN A WITH PHA-404611
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE, ...
Authors:DAlessio, R., Bargiottia, A., Metz, S., Brasca, M.G., Cameron, A., Ermoli, A., Marsiglio, A., Polucci, P., Roletto, F., Tibolla, M., Vazquez, M.L., Vulpetti, A., Pevarello, P.
Deposit date:2005-02-23
Release date:2006-03-08
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Benzodipyrazoles: A New Class of Potent Cdk2 Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
2BMC
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AURORA-2 T287D T288D COMPLEXED WITH PHA-680632
Descriptor:SERINE THREONINE-PROTEIN KINASE 6, (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE
Authors:Cameron, A.D., Izzo, G., Sagliano, A., Rusconi, L., Storici, P., Fancelli, D., Berta, D., Bindi, S., Catana, C., Forte, B., Giordano, P., Mantegani, S., Meroni, M., Moll, J., Pittala, V., Severino, D., Tonani, R., Varasi, M., Vulpetti, A., Vianello, P.
Deposit date:2005-03-11
Release date:2005-03-17
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Potent and Selective Aurora Inhibitors Identified by the Expansion of a Novel Scaffold for Protein Kinase Inhibition.
J.Med.Chem., 48, 2005
2BPM
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STRUCTURE OF CDK2-CYCLIN A WITH PHA-630529
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE, ...
Authors:Cameron, A., Fogliatto, G., Pevarello, P., Brasca, M.G., Orsini, P., Traquandi, G., Longo, A., Nesi, M., Orzi, F., Piutti, C., Sansonna, P., Varasi, M., Vulpetti, A., Roletto, F., Alzani, R., Ciomei, M., Albanese, C., Pastori, W., Marsiglio, A., Pesenti, E., Fiorentini, F., Bischoff, J.R., Mercurio, C.
Deposit date:2005-04-21
Release date:2005-12-08
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:3-Aminopyrazole Inhibitors of Cdk2-Cyclin a as Antitumor Agents. 2. Lead Optimization
J.Med.Chem., 48, 2005
2WIH
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STRUCTURE OF CDK2-CYCLIN A WITH PHA-848125
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, ...
Authors:Brasca, M.G., Amboldi, N., Ballinari, D., Cameron, A.D., Casale, E., Cervi, G., Colombo, M., Colotta, F., Croci, V., Dalessio, R., Fiorentini, F., Isacchi, A., Mercurio, C., Moretti, W., Panzeri, A., Pastori, W., Pevarello, P., Quartieri, F., Roletto, F., Traquandi, G., Vianello, P., Vulpetti, A., Ciomei, M.
Deposit date:2009-05-13
Release date:2009-07-28
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Identification of N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)Phenyl]Amino}-4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline-3-Carboxamide (Pha-848125), a Potent, Orally Available Cyclin Dependent Kinase Inhibitor.
J.Med.Chem., 52, 2009
2WIP
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STRUCTURE OF CDK2-CYCLIN A COMPLEXED WITH 8-ANILINO-1-METHYL-4,5-DIHYDRO- 1H-PYRAZOLO[4,3-H] QUINAZOLINE-3-CARBOXYLIC ACID
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid, ...
Authors:Brasca, M.G., Amboldi, N., Ballinari, D., Cameron, A.D., Casale, E., Cervi, G., Colombo, M., Colotta, F., Croci, V., Dalessio, R., Fiorentini, F., Isacchi, A., Mercurio, C., Moretti, W., Panzeri, A., Pastori, W., Pevarello, P., Quartieri, F., Roletto, F., Traquandi, G., Vianello, P., Vulpetti, A., Ciomei, M.
Deposit date:2009-05-14
Release date:2009-07-28
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)Phenyl]Amino}-4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline-3-Carboxamide (Pha-848125), a Potent, Orally Available Cyclin Dependent Kinase Inhibitor.
J.Med.Chem., 52, 2009
2WXV
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STRUCTURE OF CDK2-CYCLIN A WITH A PYRAZOLO(4,3-H) QUINAZOLINE-3- CARBOXAMIDE INHIBITOR
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, ...
Authors:Traquandi, G., Ciomei, M., Ballinari, D., Casale, E., Colombo, N., Croci, V., Fiorentini, F., Isacchi, A., Longo, A., Mercurio, C., Panzeri, A., Pastori, W., Pevarello, P., Volpi, D., Roussel, P., Vulpetti, A., Brasca, M.G.
Deposit date:2009-11-10
Release date:2010-02-23
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Identification of Potent Pyrazolo[4,3-H]Quinazoline-3-Carboxamides as Multi-Cyclin-Dependent Kinase Inhibitors.
J.Med.Chem., 53, 2010
6QMR
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (S)-2-(2-((3'-(1-AMINO-2-HYDROXYETHYL)-[1,1'-BIPHENYL]-3-YL)METHOXY)PHENYL)ACETIC ACID
Descriptor:Complement factor D, 2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid
Authors:Karki, R., Powers, J., Mainolfi, N., Anderson, K., Belanger, D., Liu, D., Jendza, K., Gelin, C.F., Solovay, C., Mac Sweeeny, A., Delgado, O., Crowley, M., Liao, S.-M., Argikar, U.A., Flohr, S., La Bonte, L.R., Lorthiois, E.L., Vulpetti, A., Cumin, F., Brown, A., Adams, C., Jaffee, B., Mogi, M.
Deposit date:2019-02-08
Release date:2019-04-24
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
6QMT
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR 2-(2-(3'-(AMINOMETHYL)-[1,1'-BIPHENYL]-3-CARBOXAMIDO)PHENYL)ACETIC ACID
Descriptor:Complement factor D, 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
Authors:Karki, R., Powers, J., Mainolfi, N., Anderson, K., Belanger, D., Liu, D., Jendza, K., Gelin, C.F., Solovay, C., Mac Sweeeny, A., Delgado, O., Crowley, M., Liao, S.-M., Argikar, U.A., Flohr, S., La Bonte, L.R., Lorthiois, E.L., Vulpetti, A., Cumin, F., Brown, A., Adams, C., Jaffee, B., Mogi, M.
Deposit date:2019-02-08
Release date:2019-04-24
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
2C4G
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STRUCTURE OF CDK2-CYCLIN A WITH PHA-533514
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, SULFATE ION, ...
Authors:Cameron, A., Fogliatto, G., Pevarello, P., Fancelli, D., Vulpetti, A., Amici, R., Villa, M., Pittala, V., Ciomei, M., Mercurio, C., Bischoff, J.R., Roletto, F., Varasi, M., Brasca, M.G.
Deposit date:2005-10-19
Release date:2005-11-23
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:3-Amino-1,4,5,6-Tetrahydropyrrolo[3,4-C]Pyrazoles: A New Class of Cdk2 Inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
2WPA
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OPTIMISATION OF 6,6-DIMETHYL PYRROLO 3,4-C PYRAZOLES: IDENTIFICATION OF PHA-793887, A POTENT CDK INHIBITOR SUITABLE FOR INTRAVENOUS DOSING
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, SULFATE ION, ...
Authors:Brasca, M.G., Albanese, C., Alzani, R., Amici, R., Avanzi, N., Ballinari, D., Bischoff, J., Borghi, D., Casale, E., Croci, V., Fiorentini, F., Isacchi, A., Mercurio, C., Nesi, M., Orsini, P., Pastori, W., Pesenti, E., Pevarello, P., Roussel, P., Varasi, M., Volpi, D., Vulpetti, A., Ciomei, M.
Deposit date:2009-08-03
Release date:2010-02-23
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Optimization of 6,6-Dimethyl Pyrrolo[3,4-C]Pyrazoles: Identification of Pha-793887, a Potent Cdk Inhibitor Suitable for Intravenous Dosing.
Bioorg.Med.Chem., 18, 2010
1PYX
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GSK-3 BETA COMPLEXED WITH AMP-PNP
Descriptor:Glycogen synthase kinase-3 beta, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Bertrand, J.A., Thieffine, S., Vulpetti, A., Cristiani, C., Valsasina, B., Knapp, S., Kalisz, H.M., Flocco, M.
Deposit date:2003-07-09
Release date:2003-10-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural characterization of the GSK-3beta active site using selective and non-selective ATP-mimetic inhibitors
J.Mol.Biol., 333, 2003
1Q3D
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GSK-3 BETA COMPLEXED WITH STAUROSPORINE
Descriptor:GLYCOGEN SYNTHASE KINASE-3 BETA, STAUROSPORINE
Authors:Bertrand, J.A., Thieffine, S., Vulpetti, A., Cristiani, C., Valsasina, B., Knapp, S., Kalisz, H.M., Flocco, M.
Deposit date:2003-07-29
Release date:2003-10-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Characterization of the Gsk-3Beta Active Site Using Selective and Non-selective ATP-Mimetic Inhibitors
J.Mol.Biol., 333, 2003
1Q3W
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GSK-3 BETA COMPLEXED WITH ALSTERPAULLONE
Descriptor:GLYCOGEN SYNTHASE KINASE-3 BETA, 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6-ONE
Authors:Bertrand, J.A., Thieffine, S., Vulpetti, A., Cristiani, C., Valsasina, B., Knapp, S., Kalisz, H.M., Flocco, M.
Deposit date:2003-08-01
Release date:2003-10-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural Characterization of the Gsk-3Beta Active Site Using Selective and Non-selective ATP-Mimetic Inhibitors
J.Mol.Biol., 333, 2003
1Q41
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GSK-3 BETA COMPLEXED WITH INDIRUBIN-3'-MONOXIME
Descriptor:GLYCOGEN SYNTHASE KINASE-3 BETA, (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME
Authors:Bertrand, J.A., Thieffine, S., Vulpetti, A., Cristiani, C., Valsasina, B., Knapp, S., Kalisz, H.M., Flocco, M.
Deposit date:2003-08-01
Release date:2003-10-21
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Characterization of the Gsk-3Beta Active Site Using Selective and Non-selective ATP-Mimetic Inhibitors
J.Mol.Biol., 333, 2003
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