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5F4N
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BU of 5f4n by Molmil
Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737)
分子名称: 1,2-ETHANEDIOL, GLYCEROL, Serine/threonine-protein kinase Chk1, ...
著者Collins, I, Garrett, M.D, van Montfort, R, Osborne, J.D, Matthews, T.P, McHardy, T, Proisy, N, Cheung, K.J, Lainchbury, M, Brown, N, Walton, M.I, Eve, P.D, Boxall, K.J, Hayes, A, Henley, A.T, Valenti, M.R, De Haven Brandon, A.K, Box, G, Westwood, I.M, Jamin, Y, Robinson, S.P, Leonard, P, Reader, J.C, Aherne, G.W, Raynaud, F.I, Eccles, S.A.
登録日2015-12-03
公開日2016-05-25
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737).
J.Med.Chem., 59, 2016
2BRC
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BU of 2brc by Molmil
Structure of a Hsp90 Inhibitor bound to the N-terminus of Yeast Hsp90.
分子名称: 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82
著者Roe, S.M, Pearl, L.H, Prodromou, C.
登録日2005-05-04
公開日2005-09-29
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors.
Bioorg. Med. Chem. Lett., 15, 2005
2BRE
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BU of 2bre by Molmil
STRUCTURE OF A HSP90 INHIBITOR BOUND TO THE N-TERMINUS OF YEAST HSP90.
分子名称: 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82
著者Roe, S.M, Pearl, L.H, Prodromou, C.
登録日2005-05-04
公開日2005-09-29
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors.
Bioorg. Med. Chem. Lett., 15, 2005
2CN8
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BU of 2cn8 by Molmil
Crystal structure of human Chk2 in complex with debromohymenialdisine
分子名称: DEBROMOHYMENIALDISINE, MAGNESIUM ION, NITRATE ION, ...
著者Oliver, A.W, Pearl, L.H.
登録日2006-05-18
公開日2006-06-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Trans-Activation of the DNA-Damage Signalling Protein Kinase Chk2 by T-Loop Exchange
Embo J., 25, 2006
2CN5
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BU of 2cn5 by Molmil
Crystal structure of human Chk2 in complex with ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ...
著者Oliver, A.W, Pearl, L.H.
登録日2006-05-18
公開日2006-06-28
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Trans-Activation of the DNA-Damage Signalling Protein Kinase Chk2 by T-Loop Exchange
Embo J., 25, 2006
5F3E
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BU of 5f3e by Molmil
Crystal structure of human KDM4A in complex with compound 54a
分子名称: 8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Le Bihan, Y.-V, Westwood, I.M, van Montfort, R.L.M.
登録日2015-12-02
公開日2016-01-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F2W
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BU of 5f2w by Molmil
Crystal structure of human KDM4A in complex with compound 16
分子名称: 1,2-ETHANEDIOL, 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide, DIMETHYL SULFOXIDE, ...
著者Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M.
登録日2015-12-02
公開日2016-01-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F37
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BU of 5f37 by Molmil
Crystal structure of human KDM4A in complex with compound 58
分子名称: 1,2-ETHANEDIOL, 3H-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
著者Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M.
登録日2015-12-02
公開日2016-01-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F5A
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BU of 5f5a by Molmil
Crystal Structure of human JMJD2D complexed with KDOAM16
分子名称: 1,2-ETHANEDIOL, 2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4D, ...
著者Krojer, T, Vollmar, M, Crawley, L, Bradley, A.R, Szykowska, A, Ruda, G.F, Yang, H, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U, von Delft, F, Structural Genomics Consortium (SGC)
登録日2015-12-04
公開日2015-12-16
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F39
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BU of 5f39 by Molmil
Crystal structure of human KDM4A in complex with compound 37
分子名称: 8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Lysine-specific demethylase 4A, ...
著者Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M.
登録日2015-12-02
公開日2016-01-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F32
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BU of 5f32 by Molmil
Crystal structure of human KDM4A in complex with compound 40
分子名称: 1,2-ETHANEDIOL, 8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
著者Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M.
登録日2015-12-02
公開日2016-01-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F2S
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BU of 5f2s by Molmil
Crystal structure of human KDM4A in complex with compound 15
分子名称: 1,2-ETHANEDIOL, 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid, CHLORIDE ION, ...
著者Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M.
登録日2015-12-02
公開日2016-01-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F3C
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BU of 5f3c by Molmil
Crystal structure of human KDM4A in complex with compound 52d
分子名称: 8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Le Bihan, Y.-V, Westwood, I.M, van Montfort, R.L.M.
登録日2015-12-02
公開日2016-01-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F5I
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BU of 5f5i by Molmil
Crystal Structure of human JMJD2A complexed with KDOOA011340
分子名称: 2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ...
著者Krojer, T, Vollmar, M, Crawley, L, Szykowska, A, Gileadi, C, Johansson, C, England, K, Yang, H, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U, von Delft, F, Structural Genomics Consortium (SGC)
登録日2015-12-04
公開日2015-12-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.63 Å)
主引用文献8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F3G
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BU of 5f3g by Molmil
Crystal structure of human KDM4A in complex with compound 53a
分子名称: 8-[4-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Le Bihan, Y.-V, Westwood, I.M, van Montfort, R.L.M.
登録日2015-12-02
公開日2016-01-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5FPL
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BU of 5fpl by Molmil
Crystal structure of human JARID1B in complex with CCT363901
分子名称: 1,2-ETHANEDIOL, 8-[4-(2-azanylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ...
著者Srikannathasan, V, Yann-Vai, L.B, Nowak, R, Johansson, C, Gileadi, C, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Brennan, P, Huber, K, Oppermann, U.
登録日2015-12-02
公開日2016-01-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献8-Substituted Pyrido[3,4-D]Pyrimidin-4(3H)-One Derivatives as Potent, Cell Permeable, Kdm4 (Jmjd2) and Kdm5 (Jarid1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F3I
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BU of 5f3i by Molmil
Crystal structure of human KDM4A in complex with compound 54j
分子名称: 8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M.
登録日2015-12-02
公開日2016-01-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
5F5C
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BU of 5f5c by Molmil
Crystal Structure of human JMJD2D complexed with KDOPP7
分子名称: 1,2-ETHANEDIOL, 8-[[(phenylmethyl)amino]methyl]-1~{H}-pyrido[3,4-d]pyrimidin-4-one, Lysine-specific demethylase 4D, ...
著者Krojer, T, Vollmar, M, Crawley, L, Bradley, A.R, Szykowska, A, Ruda, G.F, Yang, H, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U, von Delft, F, Structural Genomics Consortium (SGC)
登録日2015-12-04
公開日2015-12-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
4BYJ
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BU of 4byj by Molmil
Aurora A kinase bound to a highly selective imidazopyridine inhibitor
分子名称: (S)-N-(1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)acetamide, AURORA KINASE A
著者Joshi, A, Kosmopoulou, M, Bayliss, R.
登録日2013-07-19
公開日2013-11-20
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Aurora Isoform Selectivity: Design and Synthesis of Imidazo[4,5-B]Pyridine Derivatives as Highly Selective Inhibitors of Aurora-A Kinase in Cells.
J.Med.Chem., 56, 2013
4BYI
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BU of 4byi by Molmil
Aurora A kinase bound to a highly selective imidazopyridine inhibitor
分子名称: (S)-N-((1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)methyl)acetamide, AURORA KINASE A
著者Joshi, A, Kosmopoulou, M, Bayliss, R.
登録日2013-07-19
公開日2013-11-20
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Aurora Isoform Selectivity: Design and Synthesis of Imidazo[4,5-B]Pyridine Derivatives as Highly Selective Inhibitors of Aurora-A Kinase in Cells.
J.Med.Chem., 56, 2013

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