6H4X
 
 | | Crystal structure of human KDM4A in complex with compound 17b | | Descriptor: | 8-[4-[2-[4-(4-pyridin-3-ylphenyl)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 (2.34 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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6H4O
 | | Crystal structure of human KDM4A in complex with compound 18a | | Descriptor: | 8-[4-[2-[4-[3-(trifluoromethyl)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, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 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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6H50
 | | Crystal structure of human KDM5B in complex with compound 34a | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-(1-methylpiperidin-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 (2.19 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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6H4S
 | | Crystal structure of human KDM4A in complex with compound 16m | | Descriptor: | 8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]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, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.45 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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6H51
 | | Crystal structure of human KDM5B in complex with compound 34f | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[1-(cyclobutylmethyl)piperidin-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 (2.21 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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6H4R
 | | Crystal structure of human KDM4A in complex with compound 17f | | Descriptor: | 8-[4-[2-[4-[4-[2-(dimethylamino)ethyl]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, 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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6H4Z
 | | Crystal structure of human KDM5B in complex with compound 16a | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[2-[4-(3-chlorophenyl)piperidin-1-yl]ethyl]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 (2.3 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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6H4V
 | | Crystal structure of human KDM4A in complex with compound 34g | | Descriptor: | 8-[4-(1-cyclopentylpiperidin-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 (2.15 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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6H1H
 | | Crystal structure of human Pirin in complex with compound 7 (PLX4720) | | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, GLYCEROL, ... | | 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 (1.54 Å) | | Cite: | Privileged Structures and Polypharmacology within and between Protein Families.
ACS Med Chem Lett, 9, 2018
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6H4T
 | | Crystal structure of human KDM4A in complex with compound 19a | | Descriptor: | 8-[4-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)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 (2.38 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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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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7Q7S
 | | Crystal structure of human BCL6 BTB domain in complex with compound 4 | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[4-(ethylamino)-1,3-dimethyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-11-09 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
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7Q7V
 | | Crystal structure of human BCL6 BTB domain in complex with compound 12a | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[(2R)-2-cyclopropyl-7-methyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-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: | 2021-11-09 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
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7Q7U
 | | Crystal structure of human BCL6 BTB domain in complex with compound 9a | | Descriptor: | 2-chloranyl-4-[[(2S)-2,7-dimethyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein | | Authors: | Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-11-09 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
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7Q7T
 | | Crystal structure of human BCL6 BTB domain in complex with compound 7 | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[(2S)-2,7-dimethyl-5,6-bis(oxidanylidene)-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-11-09 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
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7QK0
 | | Crystal structure of human BCL6 BTB domain in complex with compound 12a | | Descriptor: | (2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one, 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, ... | | Authors: | Gunnell, E.A, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-12-17 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Improved Binding Affinity and Pharmacokinetics Enable Sustained Degradation of BCL6 In Vivo .
J.Med.Chem., 65, 2022
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7Q7R
 | | Crystal structure of human BCL6 BTB domain in complex with compound 1 | | Descriptor: | 2-chloranyl-4-[[(2S)-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-6-oxidanylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein, CHLORIDE ION | | Authors: | Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-11-09 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
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7ZWV
 | | Crystal structure of human BCL6 BTB domain in complex with compound 17 | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
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7ZWQ
 | | Crystal structure of human BCL6 BTB domain in complex with compound 10 | | Descriptor: | 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
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7ZWY
 | | Crystal structure of human BCL6 BTB domain in complex with compound 21 | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[(phenylmethyl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Shetty, K, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
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7ZWN
 | | Crystal structure of human BCL6 BTB domain in complex with a WVIP peptide | | Descriptor: | 1,2-ETHANEDIOL, 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: | 2022-05-19 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
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7ZWO
 | | Crystal structure of human BCL6 BTB domain in complex with compound 2 | | Descriptor: | (5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine, 1,2-ETHANEDIOL, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
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7ZWS
 | | Crystal structure of human BCL6 BTB domain in complex with compound 13 | | Descriptor: | 1,2-ETHANEDIOL, 2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
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7ZWW
 | | Crystal structure of human BCL6 BTB domain in complex with compound 18 | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one, B-cell lymphoma 6 protein | | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Sci Rep, 12, 2022
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