5F3C
| Crystal structure of human KDM4A in complex with compound 52d | Descriptor: | 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, ... | Authors: | Le Bihan, Y.-V, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | 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
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5F3G
| Crystal structure of human KDM4A in complex with compound 53a | Descriptor: | 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, ... | Authors: | Le Bihan, Y.-V, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 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
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5F3I
| Crystal structure of human KDM4A in complex with compound 54j | Descriptor: | 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, ... | Authors: | Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | 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
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5EH0
| Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-27 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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5EI2
| Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | Dual specificity protein kinase TTK, ~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-29 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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5EI6
| Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-29 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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5EHY
| Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine, ... | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-29 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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5EI8
| Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-29 | Release date: | 2016-04-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J.Med.Chem., 59, 2016
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6TOG
| Crystal structure of human BCL6 BTB domain in complex with compound 5 | Descriptor: | 2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, B-cell lymphoma 6 protein, ... | Authors: | Shetty, K, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TOM
| Crystal structure of human BCL6 BTB domain in complex with compound 1 | Descriptor: | 1,2-ETHANEDIOL, 5-[[2-[(3~{S},5~{R})-4,4-bis(fluoranyl)-3,5-dimethyl-piperidin-1-yl]-5-chloranyl-pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, B-cell lymphoma 6 protein | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TOH
| Crystal structure of human BCL6 BTB domain in complex with compound 6 | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Collie, G.W, Shetty, K, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TOF
| Crystal structure of human BCL6 BTB domain in complex with compound 4 | Descriptor: | 1,2-ETHANEDIOL, 2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Shetty, K, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TOK
| Crystal structure of human BCL6 BTB domain in complex with compound 23d | Descriptor: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TON
| Crystal structure of human BCL6 BTB domain in complex with compound 25b | Descriptor: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TOI
| Crystal structure of human BCL6 BTB domain in complex with compound 11f | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Collie, G.W, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TOO
| Crystal structure of human BCL6 BTB domain in complex with compound 11a | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-3-[(2~{S})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Collie, G.W, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TOL
| Crystal structure of human BCL6 BTB domain in complex with compound 25a | Descriptor: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, B-cell lymphoma 6 protein, ... | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TOJ
| Crystal structure of human BCL6 BTB domain in complex with compound 17a | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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5EHO
| Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | DIMETHYL SULFOXIDE, Dual specificity protein kinase TTK, ~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-28 | Release date: | 2016-11-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach To Be Published
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5EHL
| Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea, Dual specificity protein kinase TTK | Authors: | Innocenti, P, Woodward, H.L, Solanki, S, Naud, N, Westwood, I.M, Cronin, N, Hayes, A, Roberts, J, Henley, A.T, Baker, R, Faisal, A, Mak, G, Box, G, Valenti, M, De Haven Brandon, A, O'Fee, L, Saville, J, Schmitt, J, Burke, R, van Montfort, R.L.M, Raymaud, F.I, Eccles, S.A, Linardopoulos, S, Blagg, J, Hoelder, S. | Deposit date: | 2015-10-28 | Release date: | 2016-11-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach To Be Published
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6H4Q
| Crystal structure of human KDM4A in complex with compound 34a | Descriptor: | 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | Deposit date: | 2018-07-23 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays. Eur.J.Med.Chem., 177, 2019
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6H52
| Crystal structure of human KDM5B in complex with compound 34g | Descriptor: | 1,2-ETHANEDIOL, 8-[4-(1-cyclopentylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | Deposit date: | 2018-07-23 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays. Eur.J.Med.Chem., 177, 2019
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6H4W
| Crystal structure of human KDM4A in complex with compound 19d | Descriptor: | 8-[4-[2-[4-(3-chlorophenyl)-4-methyl-piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | Deposit date: | 2018-07-23 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays. Eur.J.Med.Chem., 177, 2019
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6H1I
| Crystal structure of human Pirin in complex with bisamide compound 2 | Descriptor: | FE (III) ION, GLYCEROL, Pirin, ... | Authors: | Ali, S, Le Bihan, Y.V, van Montfort, R.L.M. | Deposit date: | 2018-07-11 | Release date: | 2018-11-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Privileged Structures and Polypharmacology within and between Protein Families. ACS Med Chem Lett, 9, 2018
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6H4U
| Crystal structure of human KDM4A in complex with compound 34b | Descriptor: | 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | Deposit date: | 2018-07-23 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays. Eur.J.Med.Chem., 177, 2019
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