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PDB: 153 results

5F3C
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BU of 5f3c by Molmil
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
5F3G
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BU of 5f3g by Molmil
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
5F3I
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BU of 5f3i by Molmil
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
5EH0
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BU of 5eh0 by Molmil
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
5EI2
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BU of 5ei2 by Molmil
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
5EI6
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BU of 5ei6 by Molmil
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
5EHY
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BU of 5ehy by Molmil
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
5EI8
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BU of 5ei8 by Molmil
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
6TOG
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BU of 6tog by Molmil
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
6TOM
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BU of 6tom by Molmil
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
6TOH
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BU of 6toh by Molmil
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
6TOF
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BU of 6tof by Molmil
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
6TOK
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BU of 6tok by Molmil
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
6TON
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BU of 6ton by Molmil
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
6TOI
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BU of 6toi by Molmil
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
6TOO
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BU of 6too by Molmil
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
6TOL
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BU of 6tol by Molmil
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
6TOJ
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BU of 6toj by Molmil
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
5EHO
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BU of 5eho by Molmil
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
5EHL
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BU of 5ehl by Molmil
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
6H4Q
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BU of 6h4q by Molmil
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
6H52
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BU of 6h52 by Molmil
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
6H4W
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BU of 6h4w by Molmil
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
6H1I
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BU of 6h1i by Molmil
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
6H4U
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BU of 6h4u by Molmil
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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