7OKK
| Crystal structure of human BCL6 BTB domain in complex with compound 12e | Descriptor: | 1,2-ETHANEDIOL, 2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-ethanamide, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2021-05-17 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket. J.Med.Chem., 64, 2021
|
|
7OKI
| Crystal structure of human BCL6 BTB domain in complex with compound 12b | Descriptor: | (2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide, 1,2-ETHANEDIOL, ALA-TRP-VAL-ILE-PRO-ALA, ... | Authors: | Collie, G.W, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2021-05-17 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket. J.Med.Chem., 64, 2021
|
|
7OKL
| Crystal structure of human BCL6 BTB domain in complex with compound 13e | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-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: | 2021-05-17 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket. J.Med.Chem., 64, 2021
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
2X6E
| Aurora-A bound to an inhibitor | Descriptor: | 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE, SERINE/THREONINE-PROTEIN KINASE 6 | Authors: | Kosmopoulou, M, Bayliss, R. | Deposit date: | 2010-02-17 | Release date: | 2010-07-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate. J. Med. Chem., 53, 2010
|
|
2XX4
| Macrolactone Inhibitor bound to HSP90 N-term | Descriptor: | (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | Deposit date: | 2010-11-08 | Release date: | 2011-11-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.199 Å) | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies. Acs Chem.Biol., 6, 2011
|
|
2XX5
| Macrolactone Inhibitor bound to HSP90 N-term | Descriptor: | (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADECINE-10-CARBOXAMIDE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | Deposit date: | 2010-11-08 | Release date: | 2011-11-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies. Acs Chem.Biol., 6, 2011
|
|
2XBJ
| Crystal Structure of Chk2 in complex with an inhibitor | Descriptor: | 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL, MAGNESIUM ION, NITRATE ION, ... | Authors: | Anderson, V.E, Walton, M.I, Eve, P.D, Caldwell, J.J, Pearl, L.H, Oliver, A.W, Collins, I, Garrett, M.D. | Deposit date: | 2010-04-12 | Release date: | 2011-01-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2. J.Med.Chem., 54, 2011
|
|
2XX2
| Macrolactone Inhibitor bound to HSP90 N-term | Descriptor: | (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | Deposit date: | 2010-11-08 | Release date: | 2011-11-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies. Acs Chem.Biol., 6, 2011
|
|
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
|
|
5F5C
| Crystal Structure of human JMJD2D complexed with KDOPP7 | Descriptor: | 1,2-ETHANEDIOL, 8-[[(phenylmethyl)amino]methyl]-1~{H}-pyrido[3,4-d]pyrimidin-4-one, Lysine-specific demethylase 4D, ... | Authors: | 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) | Deposit date: | 2015-12-04 | Release date: | 2015-12-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.88 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
|
|
5F3E
| Crystal structure of human KDM4A in complex with compound 54a | Descriptor: | 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, ... | 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 (2.16 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
|
|
5F37
| Crystal structure of human KDM4A in complex with compound 58 | Descriptor: | 1,2-ETHANEDIOL, 3H-pyrido[3,4-d]pyrimidin-4-one, 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 (2.22 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
|
|
5F5A
| Crystal Structure of human JMJD2D complexed with KDOAM16 | Descriptor: | 1,2-ETHANEDIOL, 2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4D, ... | Authors: | 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) | Deposit date: | 2015-12-04 | Release date: | 2015-12-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.41 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
|
|
5F2W
| Crystal structure of human KDM4A in complex with compound 16 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide, 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 (2.6 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
|
|
5F39
| Crystal structure of human KDM4A in complex with compound 37 | Descriptor: | 8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Lysine-specific demethylase 4A, ... | 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 (2.65 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
|
|
5F32
| Crystal structure of human KDM4A in complex with compound 40 | Descriptor: | 1,2-ETHANEDIOL, 8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, 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 (2.05 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
|
|
5F2S
| Crystal structure of human KDM4A in complex with compound 15 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid, CHLORIDE ION, ... | 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 (2.08 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
|
|
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
|
|
5F5I
| Crystal Structure of human JMJD2A complexed with KDOOA011340 | Descriptor: | 2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | Authors: | 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) | Deposit date: | 2015-12-04 | Release date: | 2015-12-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.63 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
|
|