Virtual screening and further development of novel ALK inhibitors

Bioorganic and Medicinal Chemistry

Volumn 19, Issue 10, 2011, Pages 3086-3095

  Okamoto, Masako ^a,b   Kojima, Hirotatsu ^b   Saito, Nae ^b   Okabe, Takayoshi ^b   Masuda, Yoshiaki ^a,b   Furuya, Toshio ^a,b   Nagano, Tetsuo ^b  

^a PharmaDesign Inc   (Japan)

^b UNIVERSITY OF TOKYO   (Japan)

Author keywords

ALK; anaplastic lymphoma kinase; Chemical library; non small cell lung cancer; NSCLC; Virtual screening

Indexed keywords

3 [[3 (3 AMINOPHENYL) 5 METHYL 1H PYRROL 2 YL]METHYLENE] 1,3 DIHYDRO 2H INDOL 2 ONE; 3 [[3 (4 AMINOPHENYL) 5 METHYL 1H PYRROL 2 YL]METHYLENE] 1,3 DIHYDRO 2H INDOL 2 ONE; 3 [[4 (3 AMINOPHENYL) 3,5 DIMETHYL 1H PYRROL 2 YL]METHYLENE] 1,3 DIHYDRO 2H INDOL 2 ONE; 3 [[4 (4 AMINOPHENYL) 3,5 DIMETHYL 1H PYRROL 2 YL]METHYLENE] 1,3 DIHYDRO 2H INDOL 2 ONE; 5 AMINO 3 [[3 (3 AMINOPHENYL) 5 METHYL 1H PYRROL 2 YL]METHYLENE] 1,3 DIHYDRO 2H INDOL 2 ONE; 5 AMINO 3 [[3 (4 AMINOPHENYL) 5 METHYL 1H PYRROL 2 YL]METHYLENE] 1,3 DIHYDRO 2H INDOL 2 ONE; ANAPLASTIC LYMPHOMA KINASE; ANAPLASTIC LYMPHOMA KINASE INHIBITOR; ANTINEOPLASTIC AGENT; CRIZOTINIB; PHOSPHOTRANSFERASE INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; BINDING SITE; CONTROLLED STUDY; DRUG POTENCY; DRUG SCREENING; DRUG STRUCTURE; DRUG SYNTHESIS; ENZYME ACTIVITY; ENZYME ASSAY; ENZYME INHIBITION; HUMAN; LUNG NON SMALL CELL CANCER; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PHARMACOPHORE; PROTEIN DOMAIN; PROTEIN STRUCTURE; PROTON NUCLEAR MAGNETIC RESONANCE; SEQUENCE ALIGNMENT; SEQUENCE HOMOLOGY; STRUCTURE ACTIVITY RELATION; X RAY CRYSTALLOGRAPHY;

CARCINOMA, NON-SMALL-CELL LUNG; DRUG DESIGN; HUMANS; LUNG NEOPLASMS; MODELS, MOLECULAR; PROTEIN KINASE INHIBITORS; RECEPTOR PROTEIN-TYROSINE KINASES;

ECHINODERMATA;

EID: 79956209291     PISSN: 09680896     EISSN: 14643391     Source Type: Journal    
DOI: 10.1016/j.bmc.2011.04.008     Document Type: Article

References (18)

1. S.W. Morris, M.N. Kirstein, M.B. Valentine, K.G. Dittmer, D.N. Shapiro, D.L. Saltman, and A.T. Look Science 263 1994 1281
2. A.V. Galkin, J.S. Melnick, S. Kim, T.L. Hood, N. Li, L. Li, G. Xia, R. Steensma, G. Chopiuk, J. Jiang, Y. Wan, P. Ding, Y. Liu, F. Sun, P.G. Schultz, N.S. Gray, and M. Warmuth Proc. Natl. Acad. Sci. U.S.A. 104 2007 270
3. M. Soda, Y.L. Choi, M. Enomoto, S. Takada, Y. Yamashita, S. Ishikawa, S. Fujiwara, H. Watanabe, K. Kurashina, H. Hatanaka, M. Bando, S. Ohno, Y. Ishikawa, H. Aburatani, T. Niki, Y. Sohara, Y. Sugiyama, and H. Mano Nature 448 2007 561
4. H.Y. Zou, Q. Li, J.H. Lee, M.E. Arango, S.R. McDonnell, Shinji Yamazaki, T.B. Koudriakova, G. Alton, J.J. Cui, P.-P. Kung, M.D. Nambu, G. Los, S.L. Bender, B. Mroczkowski, and J.G. Christensen Cancer Res. 67 2007 4408
5. M. Okamoto, K. Takayama, T. Shimizu, K. Ishida, O. Takahashi, and T. Furuya J. Med. Chem. 52 2009 7323
6. M. Okamoto, N. Saito, H. Kojima, T. Okabe, K. Takeda, H. Ichijo, T. Furuya, and T. Nagano Bioorg. Med. Chem. 19 2011 486
7. Chemical Biology Research Initiative (CBRI). http://www.cbri.u-tokyo.ac. jp/index-e.html.
8. S.R. Hubbard EMBO J. 16 1997 5572
9. M. Okamoto, Y. Masuda, A. Muroya, K. Yasuno, O. Takahashi, and T. Furuya Chem. Pharm. Bull. 58 2010 1655
10. H.M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T.N. Bhat, H. Weissig, I.N. Shindyalov, and P.E. Bourne Nucleic Acids Res. 28 2000 235
11. C.C. Lee, Y. Jia, N. Li, X. Sun, K. Ng, E. Ambing, M.-Y. Gao, S. Hua, C. Chen, S. Kim, P.-Y. Michellys, S.A. Lesley, J.L. Harris, and G. Spraggon Biochem. J. 430 2010 425 (PDB code: 3LCT, 3L9P, 3LCS )
12. R.T. Bossi, M.B. Saccardo, E. Ardini, M. Menichincheri, L. Rusconi, P. Magnaghi, P. Orsini, N. Avanzi, A.L. Borgia, M. Nesi, T. Bandiera, G. Fogliatto, and J.A. Bertrand Biochemistry 49 2010 6813 (PDB code: 2XBA, 2XB7 )
13. Mctigue, M.; Deng, Y.; Liu, W.; Brooun, A.; Timofeevski, S.; Marrone, T.; Cui, J. (PDB code: 2XP2 ).
14. Basic Local Alignment Search Tool (BLAST). http://blast.ncbi.nlm.nih.gov/ Blast.cgi.
15. R.H. Gunby, S. Ahmed, R. Sottocornola, M. Gasser, S. Redaelli, L. Mologni, C.J. Tartari, V. Belloni, C. Gambacorti-Passerini, and L. Scapozza J. Med. Chem. 49 2006 5759
16. R. Li, L. Xue, T. Zhu, Q. Jiang, X. Cui, Z. Yan, D. McGee, J. Wang, V.R. Gantla, J.C. Pickens, D. McGrath, A. Chucholowski, S.W. Morris, and T.R. Webb J. Med. Chem. 49 2006 1006
17. Molecular Operating Environment (MOE 2008.1001), Chemical Computing Group Inc., 1010 Sherbrooke St. W, Suite 910, Montreal, Quebec, Canada H3A 2R7.
18. Exelixis, Inc., WO 2005009389 A2.