Author results

1VYW
  • Download 1vyw
  • View 1vyw
Molmil generated image of 1vyw
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
  • Download 1vyz
  • View 1vyz
Molmil generated image of 1vyz
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
2C4G
  • Download 2c4g
  • View 2c4g
Molmil generated image of 2c4g
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
4UV8
  • Download 4uv8
  • View 4uv8
Molmil generated image of 4uv8
LSD1(KDM1A)-COREST IN COMPLEX WITH 1-BENZYL-TRANYLCYPROMINE
Descriptor:LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Authors:Vianello, P., Botrugno, O., Cappa, A., Ciossani, G., Dessanti, P., Mai, A., Mattevi, A., Meroni, G., Minucci, S., Thaler, F., Tortorici, M., Trifiro, P., Valente, S., Villa, M., Varasi, M., Mercurio, C.
Deposit date:2014-08-05
Release date:2014-09-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
4UV9
  • Download 4uv9
  • View 4uv9
Molmil generated image of 4uv9
LSD1(KDM1A)-COREST IN COMPLEX WITH 1-ETHYL-TRANYLCYPROMINE
Descriptor:LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS,10aS)-4a-[(1S,3E)-3-imino-1-phenylpentyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate
Authors:Vianello, P., Botrugno, O., Cappa, A., Ciossani, G., Dessanti, P., Mai, A., Mattevi, A., Meroni, G., Minucci, S., Thaler, F., Tortorici, M., Trifiro, P., Valente, S., Villa, M., Varasi, M., Mercurio, C.
Deposit date:2014-08-05
Release date:2014-09-10
Method:X-RAY DIFFRACTION (3 Å)
Cite:Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
4UVA
  • Download 4uva
  • View 4uva
Molmil generated image of 4uva
LSD1(KDM1A)-COREST IN COMPLEX WITH 1-METHYL-TRANYLCYPROMINE (1R,2S)
Descriptor:LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS)-4a-[(1S,3E)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate
Authors:Vianello, P., Botrugno, O., Cappa, A., Ciossani, G., Dessanti, P., Mai, A., Mattevi, A., Meroni, G., Minucci, S., Thaler, F., Tortorici, M., Trifiro, P., Valente, S., Villa, M., Varasi, M., Mercurio, C.
Deposit date:2014-08-05
Release date:2014-09-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
4UVB
  • Download 4uvb
  • View 4uvb
Molmil generated image of 4uvb
LSD1(KDM1A)-COREST IN COMPLEX WITH 1-METHYL-TRANYLCYPROMINE (1S,2R)
Descriptor:LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
Authors:Vianello, P., Botrugno, O., Cappa, A., Ciossani, G., Dessanti, P., Mai, A., Mattevi, A., Meroni, G., Minucci, S., Thaler, F., Tortorici, M., Trifiro, P., Valente, S., Villa, M., Varasi, M., Mercurio, C.
Deposit date:2014-08-05
Release date:2014-09-10
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
4UVC
  • Download 4uvc
  • View 4uvc
Molmil generated image of 4uvc
LSD1(KDM1A)-COREST IN COMPLEX WITH 1-PHENYL-TRANYLCYPROMINE
Descriptor:LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4aH-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
Authors:Vianello, P., Botrugno, O., Cappa, A., Ciossani, G., Dessanti, P., Mai, A., Mattevi, A., Meroni, G., Minucci, S., Thaler, F., Tortorici, M., Trifiro, P., Valente, S., Villa, M., Varasi, M., Mercurio, C.
Deposit date:2014-08-05
Release date:2014-09-10
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
2BTR
  • Download 2btr
  • View 2btr
Molmil generated image of 2btr
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
  • Download 2bts
  • View 2bts
Molmil generated image of 2bts
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
5LGN
  • Download 5lgn
  • View 5lgn
Molmil generated image of 5lgn
THIENO[3,2-B]PYRROLE-5-CARBOXAMIDES AS NOVEL REVERSIBLE INHIBITORS OF HISTONE LYSINE DEMETHYLASE KDM1A/LSD1: COMPOUND 19
Descriptor:Lysine-specific histone demethylase 1A, REST corepressor 1, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Mattevi, A., Ciossani, G.
Deposit date:2016-07-07
Release date:2017-02-22
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 1: High-Throughput Screening and Preliminary Exploration.
J. Med. Chem., 60, 2017
5LGT
  • Download 5lgt
  • View 5lgt
Molmil generated image of 5lgt
THIENO[3,2-B]PYRROLE-5-CARBOXAMIDES AS NOVEL REVERSIBLE INHIBITORS OF HISTONE LYSINE DEMETHYLASE KDM1A/LSD1: COMPOUND 15
Descriptor:Lysine-specific histone demethylase 1A, REST corepressor 1, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Mattevi, A., Ciossani, G.
Deposit date:2016-07-08
Release date:2017-02-22
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (3 Å)
Cite:Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.
J. Med. Chem., 60, 2017
5LGU
  • Download 5lgu
  • View 5lgu
Molmil generated image of 5lgu
THIENO[3,2-B]PYRROLE-5-CARBOXAMIDES AS NOVEL REVERSIBLE INHIBITORS OF HISTONE LYSINE DEMETHYLASE KDM1A/LSD1: COMPOUND 34
Descriptor:Lysine-specific histone demethylase 1A, REST corepressor 1, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Mattevi, A., Ciossani, G.
Deposit date:2016-07-08
Release date:2017-02-22
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.
J. Med. Chem., 60, 2017
5LHG
  • Download 5lhg
  • View 5lhg
Molmil generated image of 5lhg
STRUCTURE OF THE KDM1A/COREST COMPLEX WITH THE INHIBITOR 4-METHYL-N-[4-[[4-(1-METHYLPIPERIDIN-4-YL)OXYPHENOXY]METHYL]PHENYL]THIENO[3,2-B]PYRROLE-5-CARBOXAMIDE
Descriptor:Lysine-specific histone demethylase 1A, REST corepressor 1, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Cecatiello, V., Pasqualato, S.
Deposit date:2016-07-11
Release date:2017-02-22
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (3.34 Å)
Cite:Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.
J. Med. Chem., 60, 2017
5LHH
  • Download 5lhh
  • View 5lhh
Molmil generated image of 5lhh
STRUCTURE OF THE KDM1A/COREST COMPLEX WITH THE INHIBITOR 4-ETHYL-N-[3-(METHOXYMETHYL)-2-[[4-[[(3R)-PYRROLIDIN-3-YL]METHOXY]PHENOXY]METHYL]PHENYL]THIENO[3,2-B]PYRROLE-5-CARBOXAMIDE
Descriptor:Lysine-specific histone demethylase 1A, REST corepressor 1, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Cecatiello, V., Pasqualato, S.
Deposit date:2016-07-11
Release date:2017-02-22
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.
J. Med. Chem., 60, 2017
5LHI
  • Download 5lhi
  • View 5lhi
Molmil generated image of 5lhi
STRUCTURE OF THE KDM1A/COREST COMPLEX WITH THE INHIBITOR N-[3-(ETHOXYMETHYL)-2-[[4-[[(3R)-PYRROLIDIN-3-YL]METHOXY]PHENOXY]METHYL]PHENYL]-4-METHYLTHIENO[3,2-B]PYRROLE-5-CARBOXAMIDE
Descriptor:LYSINE-SPECIFIC HISTONE DEMETHYLASE 1, REST corepressor 1, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Cecatiello, V., Pasqualato, S.
Deposit date:2016-07-12
Release date:2017-02-22
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.
J. Med. Chem., 60, 2017