SCOPUS 정보 검색 플랫폼

Volumn 5, Issue 101, 2015, Pages 82936-82946

Identification of novel JMJD2A inhibitor scaffold using shape and electrostatic similarity search combined with docking method and MM-GBSA approach

(12) Feng, Taotao a Chen, Weilin a Li, Dongdong a Lin, Hongzhi a Liu, Fang a Bao, Qichao a Lei, Yonghua a Zhang, Xiaojin a Xu, Xiaoli a Guo, Xiaoke a You, Qidong a Sun, Haopeng a

a CHINA PHARMACEUTICAL UNIVERSITY (China)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULES;

COMPETITIVE INHIBITION; DOMAIN-CONTAINING PROTEINS; ELECTROSTATIC PROPERTIES; HIERARCHICAL WORKFLOW; HOMOGENEOUS ASSAYS; INHIBITION ACTIVITY; SIMILARITY SEARCH; VIRTUAL SCREENING;

ELECTROSTATICS;

EID: 84943311918 PISSN: None EISSN: 20462069 Source Type: Journal
DOI: 10.1039/c5ra11896d Document Type: Article

Times cited : (6)

References (51)

1
- 24144475284
- A. J. Bannister T. Kouzarides Nature 2005 436 1103 1106
- (2005) Nature , vol.436 , pp. 1103-1106
- Bannister, A.J.¹ Kouzarides, T.²

2
- 11144332565
- Y. Shi F. Lan C. Matson P. Mulligan J. R. Whetstine P. A. Cole R. A. Casero Y. Shi Cell 2004 119 941 953
- (2004) Cell , vol.119 , pp. 941-953
- Shi, Y.¹ Lan, F.² Matson, C.³ Mulligan, P.⁴ Whetstine, J.R.⁵ Cole, P.A.⁶ Casero, R.A.⁷ Shi, Y.⁸

3
- 33747455678
- R. J. Klose E. M. Kallin Y. Zhang Nat. Rev. Genet. 2006 7 715 727
- (2006) Nat. Rev. Genet. , vol.7 , pp. 715-727
- Klose, R.J.¹ Kallin, E.M.² Zhang, Y.³

4
- 72449186524
- G. Liu A. Bollig-Fischer B. Kreike M. J. van de Vijver J. Abrams S. P. Ethier Z. Q. Yang Oncogene 2009 28 4491 4500
- (2009) Oncogene , vol.28 , pp. 4491-4500
- Liu, G.¹ Bollig-Fischer, A.² Kreike, B.³ Van De Vijver, M.J.⁴ Abrams, J.⁵ Ethier, S.P.⁶ Yang, Z.Q.⁷

5
- 84863115795
- T. D. Kim S. Shin W. L. Berry S. Oh R. Janknecht J. Cell. Biochem. 2012 113 1368 1376
- (2012) J. Cell. Biochem. , vol.113 , pp. 1368-1376
- Kim, T.D.¹ Shin, S.² Berry, W.L.³ Oh, S.⁴ Janknecht, R.⁵

6
- 84870463217
- F. A. Mallette S. Richard Cell Rep. 2012 29 1233 1243
- (2012) Cell Rep. , vol.29 , pp. 1233-1243
- Mallette, F.A.¹ Richard, S.²

7
- 84865361731
- B. X. Li C. L. Luo H. Li P. Yang M. C. Zhang H. M. Xu H. F. Xu Y. W. Shen A. M. Xue Z. Q. Zhao Exp. Ther. Med. 2012 4 755 761
- (2012) Exp. Ther. Med. , vol.4 , pp. 755-761
- Li, B.X.¹ Luo, C.L.² Li, H.³ Yang, P.⁴ Zhang, M.C.⁵ Xu, H.M.⁶ Xu, H.F.⁷ Shen, Y.W.⁸ Xue, A.M.⁹ Zhao, Z.Q.¹⁰

8
- 65349129552
- S. Hamada T. D. Kim T. Suzuki Y. Itoh H. Tsumoto H. Nakagawa R. Janknecht N. Miyata Bioorg. Med. Chem. Lett. 2009 19 2852 2855
- (2009) Bioorg. Med. Chem. Lett. , vol.19 , pp. 2852-2855
- Hamada, S.¹ Kim, T.D.² Suzuki, T.³ Itoh, Y.⁴ Tsumoto, H.⁵ Nakagawa, H.⁶ Janknecht, R.⁷ Miyata, N.⁸

9
- 77649224314
- N. R. Rose E. C. Woon G. L. Kingham O. N. King J. Mecinovic I. J. Clifton S. S. Ng J. Talib-Hardy U. Oppermann M. A. McDonough C. J. Schofield J. Med. Chem. 2010 53 1810 1818
- (2010) J. Med. Chem. , vol.53 , pp. 1810-1818
- Rose, N.R.¹ Woon, E.C.² Kingham, G.L.³ King, O.N.⁴ Mecinovic, J.⁵ Clifton, I.J.⁶ Ng, S.S.⁷ Talib-Hardy, J.⁸ Oppermann, U.⁹ McDonough, M.A.¹⁰ Schofield, C.J.¹¹

10
- 56749151276
- N. R. Rose S. S. Ng J. Mecinovic B. M. Lienard S. H. Bello Z. Sun M. A. McDonough U. Oppermann C. J. Schofield J. Med. Chem. 2008 51 7053 7056
- (2008) J. Med. Chem. , vol.51 , pp. 7053-7056
- Rose, N.R.¹ Ng, S.S.² Mecinovic, J.³ Lienard, B.M.⁴ Bello, S.H.⁵ Sun, Z.⁶ McDonough, M.A.⁷ Oppermann, U.⁸ Schofield, C.J.⁹

11
- 84943318685
- R. N. R. A. Thalhammer P. T. Seden J. Mecinović C. J. Schofield Chem. Commun. 2009 6376 6378
- (2009) Chem. Commun. , pp. 6376-6378
- Thalhammer, R.N.R.A.¹ Seden, P.T.² Mecinović, J.³ Schofield, C.J.⁴

12
- 78649528262
- O. N. King X. S. Li M. Sakurai A. Kawamura N. R. Rose S. S. Ng A. M. Quinn G. Rai B. T. Mott P. Beswick R. J. Klose U. Oppermann A. Jadhav T. D. Heightman D. J. Maloney C. J. Schofield A. Simeonov PLoS One 2010 23 e15535
- (2010) PLoS One , vol.23
- King, O.N.¹ Li, X.S.² Sakurai, M.³ Kawamura, A.⁴ Rose, N.R.⁵ Ng, S.S.⁶ Quinn, A.M.⁷ Rai, G.⁸ Mott, B.T.⁹ Beswick, P.¹⁰ Klose, R.J.¹¹ Oppermann, U.¹² Jadhav, A.¹³ Heightman, T.D.¹⁴ Maloney, D.J.¹⁵ Schofield, C.J.¹⁶ Simeonov, A.¹⁷

13
- 1642357706
- W. L. Jorgensen Science. 2004 303 1813 1818
- (2004) Science. , vol.303 , pp. 1813-1818
- Jorgensen, W.L.¹

14
- 48749127628
- D. E. Clark Expert Opin. Drug Discovery 2008 3 841 851
- (2008) Expert Opin. Drug Discovery , vol.3 , pp. 841-851
- Clark, D.E.¹

15
- 65249117573
- A. J. S. Knox T. Price M. Pawlak G. Golfis C. T. Flood D. Fayne D. C. Williams M. J. Meegan D. G. Lloyd J. Med. Chem. 2009 52 2177 2180
- (2009) J. Med. Chem. , vol.52 , pp. 2177-2180
- Knox, A.J.S.¹ Price, T.² Pawlak, M.³ Golfis, G.⁴ Flood, C.T.⁵ Fayne, D.⁶ Williams, D.C.⁷ Meegan, M.J.⁸ Lloyd, D.G.⁹

16
- 42149112362
- H. S. Lee J. Choi I. Kufareva R. Abagyan A. Filikov Y. Yang S. Yoon J. Chem. Inf. Model. 2008 48 489 497
- (2008) J. Chem. Inf. Model. , vol.48 , pp. 489-497
- Lee, H.S.¹ Choi, J.² Kufareva, I.³ Abagyan, R.⁴ Filikov, A.⁵ Yang, Y.⁶ Yoon, S.⁷

17
- 79952273043
- S. L. Swann S. P. Brown S. W. Muchmore H. Patel P. Merta J. Locklear P. J. Hajduk J. Med. Chem. 2011 54 1223 1232
- (2011) J. Med. Chem. , vol.54 , pp. 1223-1232
- Swann, S.L.¹ Brown, S.P.² Muchmore, S.W.³ Patel, H.⁴ Merta, P.⁵ Locklear, J.⁶ Hajduk, P.J.⁷

18
- 69249141491
- C. M. Song S. J. Lim J. C. Tong Briefings Bioinf. 2009 10 579 591
- (2009) Briefings Bioinf. , vol.10 , pp. 579-591
- Song, C.M.¹ Lim, S.J.² Tong, J.C.³

19
- 0003641826
- Wiley Inter-Science, New York
- M. A. Johanson and G. M. Maggiora, Concepts and Applications of Molecular Similarity, Wiley Inter-Science, New York, 1990
- (1990) Concepts and Applications of Molecular Similarity
- Johanson, M.A.¹ Maggiora, G.M.²

20
- 84943278649
- 2. 4. 6, OpenEye Scientific Software, Santa Fe, NM
- OMEGA, 2. 4. 6, OpenEye Scientific Software, Santa Fe, NM, 2012
- (2012) OMEGA

21
- 84943270520
- 3. 1. 2; OpenEye Scientific Software, Santa Fe, NM
- ROCS, 3. 1. 2; OpenEye Scientific Software, Santa Fe, NM, 2012
- (2012) ROCS

22
- 84943238161
- 2. 1. 0, OpenEye Scientific Software, Santa Fe, NM
- EON, 2. 1. 0, OpenEye Scientific Software, Santa Fe, NM, 2012
- (2012) EON

23
- 62649161780
- E. Naylor A. Arredouani S. R. Vasudevan A. M. Lewis R. Parkesh A. Mizote D. Rosen J. M. Thomas M. Izumi A. Ganesan A. Galione G. C. Churchill Nat. Chem. Biol. 2009 5 220 226
- (2009) Nat. Chem. Biol. , vol.5 , pp. 220-226
- Naylor, E.¹ Arredouani, A.² Vasudevan, S.R.³ Lewis, A.M.⁴ Parkesh, R.⁵ Mizote, A.⁶ Rosen, D.⁷ Thomas, J.M.⁸ Izumi, M.⁹ Ganesan, A.¹⁰ Galione, A.¹¹ Churchill, G.C.¹²

24
- 84863393574
- K. E. Hevener S. Mehboob P. C. Su K. Truong T. Boci J. Deng M. Ghassemi J. L. Cook M. E. Johnson J. Med. Chem. 2012 55 268 279
- (2012) J. Med. Chem. , vol.55 , pp. 268-279
- Hevener, K.E.¹ Mehboob, S.² Su, P.C.³ Truong, K.⁴ Boci, T.⁵ Deng, J.⁶ Ghassemi, M.⁷ Cook, J.L.⁸ Johnson, M.E.⁹

25
- 84866420052
- T. S. Kaoud C. Yan S. Mitra C. C. Tseng J. Jose J. M. Taliaferro M. Tuohetahuntila A. Devkota R. Sammons J. Park H. Park Y. Shi J. Hong P. Ren K. N. Dalby ACS Med. Chem. Lett. 2012 3 721 725
- (2012) ACS Med. Chem. Lett. , vol.3 , pp. 721-725
- Kaoud, T.S.¹ Yan, C.² Mitra, S.³ Tseng, C.C.⁴ Jose, J.⁵ Taliaferro, J.M.⁶ Tuohetahuntila, M.⁷ Devkota, A.⁸ Sammons, R.⁹ Park, J.¹⁰ Park, H.¹¹ Shi, Y.¹² Hong, J.¹³ Ren, P.¹⁴ Dalby, K.N.¹⁵

26
- 65249089058
- J. Kirchmair S. Distinto P. Markt D. Schuster G. M. Spitzer K. R. Liedl G. Wolber J. Chem. Inf. Model. 2009 49 678 692
- (2009) J. Chem. Inf. Model. , vol.49 , pp. 678-692
- Kirchmair, J.¹ Distinto, S.² Markt, P.³ Schuster, D.⁴ Spitzer, G.M.⁵ Liedl, K.R.⁶ Wolber, G.⁷

27
- 76449085493
- G. J. Tawa J. C. Baber C. Humblet J. Comput.-Aided Mol. Des. 2009 23 853 868
- (2009) J. Comput.-Aided Mol. Des. , vol.23 , pp. 853-868
- Tawa, G.J.¹ Baber, J.C.² Humblet, C.³

28
- 84862018461
- T. Sato H. Yuki D. Takaya S. Sasaki A. Tanaka T. Honma J. Chem. Inf. Model. 2012 52 1015 1026
- (2012) J. Chem. Inf. Model. , vol.52 , pp. 1015-1026
- Sato, T.¹ Yuki, H.² Takaya, D.³ Sasaki, S.⁴ Tanaka, A.⁵ Honma, T.⁶

29
- 84880016971
- R. J. Hopkinson A. Tumber C. Yapp R. Chowdhury W. S. Aik K. H. Che X. S. Li J. B. L. Kristensen O. N. F. King M. C. Chan K. K. Yeoh H. Choi L. J. Walport C. C. Thinnes J. T. Bush C. Lejeune A. M. Rydzik N. R. Rose E. A. Bagg M. A. McDonough T. J. Krojer W. W. Yue S. S. Ng L. Olsen P. E. Brennan U. Oppermann S. Müller R. J. Klose P. J. Ratcliffe C. J. Schofield A. Kawamura Chem. Sci. 2013 4 3110 3117
- (2013) Chem. Sci. , vol.4 , pp. 3110-3117
- Hopkinson, R.J.¹ Tumber, A.² Yapp, C.³ Chowdhury, R.⁴ Aik, W.S.⁵ Che, K.H.⁶ Li, X.S.⁷ Kristensen, J.B.L.⁸ King, O.N.F.⁹ Chan, M.C.¹⁰ Yeoh, K.K.¹¹ Choi, H.¹² Walport, L.J.¹³ Thinnes, C.C.¹⁴ Bush, J.T.¹⁵ Lejeune, C.¹⁶ Rydzik, A.M.¹⁷ Rose, N.R.¹⁸ Bagg, E.A.¹⁹ McDonough, M.A.²⁰ more..

30
- 14944348527
- T. S. Rush J. A. Grant L. Mosyak A. Nicholls J. Med. Chem. 2005 48 1489 1495
- (2005) J. Med. Chem. , vol.48 , pp. 1489-1495
- Rush, T.S.¹ Grant, J.A.² Mosyak, L.³ Nicholls, A.⁴

31
- 23844444239
- D. M. Lorber B. K. Shoichet Curr. Top. Med. Chem. 2005 5 739 749
- (2005) Curr. Top. Med. Chem. , vol.5 , pp. 739-749
- Lorber, D.M.¹ Shoichet, B.K.²

32
- 0036382728
- B. Q. Wei W. A. Baase L. H. Weaver B. W. Matthews B. K. Shoichet J. Mol. Biol. 2002 322 339 355
- (2002) J. Mol. Biol. , vol.322 , pp. 339-355
- Wei, B.Q.¹ Baase, W.A.² Weaver, L.H.³ Matthews, B.W.⁴ Shoichet, B.K.⁵

33
- 0037038549
- M. P. Jacobson G. A. Kaminski R. A. Friesner C. S. Rapp J. Phys. Chem. B 2002 106 11673 11680
- (2002) J. Phys. Chem. B , vol.106 , pp. 11673-11680
- Jacobson, M.P.¹ Kaminski, G.A.² Friesner, R.A.³ Rapp, C.S.⁴

34
- 1842584571
- X. Li M. P. Jacobson R. A. Friesner Proteins 2004 55 368 382
- (2004) Proteins , vol.55 , pp. 368-382
- Li, X.¹ Jacobson, M.P.² Friesner, R.A.³

35
- 33244490820
- N. Huang C. Kalyanaraman J. J. Irwin M. P. Jacobson J. Chem. Inf. Model. 2006 46 243 253
- (2006) J. Chem. Inf. Model. , vol.46 , pp. 243-253
- Huang, N.¹ Kalyanaraman, C.² Irwin, J.J.³ Jacobson, M.P.⁴

36
- 77951986384
- P. C. Hawkins A. G. Skillman G. L. Warren B. A. Ellingson M. T. Stahl J. Chem. Inf. Model. 2010 50 572 584
- (2010) J. Chem. Inf. Model. , vol.50 , pp. 572-584
- Hawkins, P.C.¹ Skillman, A.G.² Warren, G.L.³ Ellingson, B.A.⁴ Stahl, M.T.⁵

37
- 84869987609
- P. C. Hawkins A. Nicholls J. Chem. Inf. Model. 2012 52 2919 2936
- (2012) J. Chem. Inf. Model. , vol.52 , pp. 2919-2936
- Hawkins, P.C.¹ Nicholls, A.²

38
- 37049239596
- D. J. Rogers T. T. Tanimoto Science 1960 132 1115 1118
- (1960) Science , vol.132 , pp. 1115-1118
- Rogers, D.J.¹ Tanimoto, T.T.²

39
- 34447133035
- S. S. Ng K. L. M. A. McDonough D. Butler E. S. DPilka B. M. Lienard J. E. Bray P. Savitsky O. Gileadi F. von Delft N. R. Rose J. Offer J. C. Scheinost T. Borowski M. C. J. Schofield U. Oppermann Nature 2007 448 87 91
- (2007) Nature , vol.448 , pp. 87-91
- Ng, S.S.¹ McDonough, K.L.M.A.² Butler, D.³ DPilka, E.S.⁴ Lienard, B.M.⁵ Bray, J.E.⁶ Savitsky, P.⁷ Gileadi, O.⁸ Von Delft, F.⁹ Rose, N.R.¹⁰ Offer, J.¹¹ Scheinost, J.C.¹² Borowski, T.¹³ Schofield, M.C.J.¹⁴ Oppermann, U.¹⁵

40
- 84863399669
- M. D. AbdulHameed S. Chaudhury N. Singh H. Sun A. Wallqvist G. J. Tawa J. Chem. Inf. Model. 2012 52 492 505
- (2012) J. Chem. Inf. Model. , vol.52 , pp. 492-505
- Abdulhameed, M.D.¹ Chaudhury, S.² Singh, N.³ Sun, H.⁴ Wallqvist, A.⁵ Tawa, G.J.⁶

41
- 0037571112
- T. A. Halgren J. Comput. Chem. 1996 17 490 519
- (1996) J. Comput. Chem. , vol.17 , pp. 490-519
- Halgren, T.A.¹

42
- 0011134241
- T. A. Halgren J. Comput. Chem. 1996 17 520 552
- (1996) J. Comput. Chem. , vol.17 , pp. 520-552
- Halgren, T.A.¹

43
- 32544441678
- V. S. Ananthanarayanan A. Kerman Mol. Cell. Endocrinol. 2006 246 53 59
- (2006) Mol. Cell. Endocrinol. , vol.246 , pp. 53-59
- Ananthanarayanan, V.S.¹ Kerman, A.²

44
- 1642540577
- M. Kontoyianni L. M. McClellan G. S. Sokol J. Med. Chem. 2004 47 558 565
- (2004) J. Med. Chem. , vol.47 , pp. 558-565
- Kontoyianni, M.¹ McClellan, L.M.² Sokol, G.S.³

45
- 0041919542
- M. L. Verdonk J. C. Cole M. J. Hartshorn C. W. Murray R. D. Taylor Proteins: Struct., Funct., Genet. 2003 52 609 623
- (2003) Proteins: Struct., Funct., Genet. , vol.52 , pp. 609-623
- Verdonk, M.L.¹ Cole, J.C.² Hartshorn, M.J.³ Murray, C.W.⁴ Taylor, R.D.⁵

46
- 0034084991
- I. Massova P. A. Kollman Perspect. Drug Discovery Des. 2000 18 113 135
- (2000) Perspect. Drug Discovery Des. , vol.18 , pp. 113-135
- Massova, I.¹ Kollman, P.A.²

47
- 79960244405
- M. K. Haider H. O. Bertrand R. E. Hubbard J. Chem. Inf. Model. 2011 51 1092 1105
- (2011) J. Chem. Inf. Model. , vol.51 , pp. 1092-1105
- Haider, M.K.¹ Bertrand, H.O.² Hubbard, R.E.³

48
- 1942456697
- M. Feig C. L. Brooks Curr. Opin. Struct. Biol. 2004 14 217 224
- (2004) Curr. Opin. Struct. Biol. , vol.14 , pp. 217-224
- Feig, M.¹ Brooks, C.L.²

49
- 79960254130
- M. Feig J. Chocholousova S. Tanizaki Biophys. J. 2005 88 513A
- (2005) Biophys. J. , vol.88 , pp. 513A
- Feig, M.¹ Chocholousova, J.² Tanizaki, S.³

50
- 0038792211
- M. S. Lee M. Feig F. R. Salsbury C. L. Brooks Iii J. Comput. Chem. 2003 24 1348 1356
- (2003) J. Comput. Chem. , vol.24 , pp. 1348-1356
- Lee, M.S.¹ Feig, M.² Salsbury, F.R.³ Brooks, C.L.⁴

51
- 45749095524
- D. C. Thompson C. Humblet D. Joseph-McCarthy J. Chem. Inf. Model. 2008 48 1081 1091
- (2008) J. Chem. Inf. Model. , vol.48 , pp. 1081-1091
- Thompson, D.C.¹ Humblet, C.² Joseph-McCarthy, D.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.