6SDE
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![BU of 6sde by Molmil](/molmil-images/mine/6sde) | |
3IBK
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![BU of 3ibk by Molmil](/molmil-images/mine/3ibk) | |
8OVZ
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![BU of 8ovz by Molmil](/molmil-images/mine/8ovz) | Crystal structure of D1228V c-MET bound by compound 16 | Descriptor: | 1-[(1S)-1-[3-(1H-imidazol-4-yl)phenyl]ethyl]-5-(1H-indazol-7-yl)pyrimidine-2,4-dione, Hepatocyte growth factor receptor, IODIDE ION | Authors: | Collie, G.W. | Deposit date: | 2023-04-26 | Release date: | 2023-07-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.206 Å) | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor. J.Med.Chem., 66, 2023
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8OUU
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![BU of 8ouu by Molmil](/molmil-images/mine/8ouu) | Crystal structure of D1228V c-MET bound by compound 29 | Descriptor: | 1,2-ETHANEDIOL, 5-(3-ethynyl-5-fluoranyl-1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione, FORMIC ACID, ... | Authors: | Collie, G.W. | Deposit date: | 2023-04-24 | Release date: | 2023-07-05 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor. J.Med.Chem., 66, 2023
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8OUV
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![BU of 8ouv by Molmil](/molmil-images/mine/8ouv) | Crystal structure of D1228V c-MET bound by compound 15 | Descriptor: | 5-(1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione, CHLORIDE ION, Hepatocyte growth factor receptor | Authors: | Collie, G.W. | Deposit date: | 2023-04-24 | Release date: | 2023-07-05 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.783 Å) | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor. J.Med.Chem., 66, 2023
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8OW3
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![BU of 8ow3 by Molmil](/molmil-images/mine/8ow3) | Crystal structure of wild-type c-MET bound by compound 2 | Descriptor: | 5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione, Hepatocyte growth factor receptor | Authors: | Collie, G.W. | Deposit date: | 2023-04-26 | Release date: | 2023-07-05 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor. J.Med.Chem., 66, 2023
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8OV7
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![BU of 8ov7 by Molmil](/molmil-images/mine/8ov7) | Crystal structure of D1228V c-MET bound by compound 10 | Descriptor: | 5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-[3-(1H-imidazol-5-yl)phenyl]ethyl]pyrimidine-2,4-dione, Hepatocyte growth factor receptor | Authors: | Collie, G.W. | Deposit date: | 2023-04-25 | Release date: | 2023-07-05 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor. J.Med.Chem., 66, 2023
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8OWG
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![BU of 8owg by Molmil](/molmil-images/mine/8owg) | Crystal structure of D1228V c-MET bound by compound 2 | Descriptor: | 5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione, Hepatocyte growth factor receptor | Authors: | Collie, G.W. | Deposit date: | 2023-04-27 | Release date: | 2023-07-05 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.631 Å) | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor. J.Med.Chem., 66, 2023
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9EXY
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![BU of 9exy by Molmil](/molmil-images/mine/9exy) | Crystal structure of the PWWP1 domain of NSD2 bound by compound 34. | Descriptor: | 7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{H}-1,4-benzoxazin-3-one, Histone-lysine N-methyltransferase NSD2 | Authors: | Collie, G.W. | Deposit date: | 2024-04-09 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.699 Å) | Cite: | Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches. J.Med.Chem., 67, 2024
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9EXW
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![BU of 9exw by Molmil](/molmil-images/mine/9exw) | Crystal structure of the PWWP1 domain of NSD2 bound by compound 17. | Descriptor: | 1,2-ETHANEDIOL, 7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-one, Histone-lysine N-methyltransferase NSD2 | Authors: | Collie, G.W. | Deposit date: | 2024-04-09 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches. J.Med.Chem., 67, 2024
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9EXX
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![BU of 9exx by Molmil](/molmil-images/mine/9exx) | Crystal structure of the PWWP1 domain of NSD2 bound by compound 18. | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[1-methyl-5-(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)imidazol-4-yl]-~{N}-phenyl-benzamide, ETHANOL, ... | Authors: | Collie, G.W. | Deposit date: | 2024-04-09 | Release date: | 2024-05-29 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.943 Å) | Cite: | Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches. J.Med.Chem., 67, 2024
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7Q7S
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![BU of 7q7s by Molmil](/molmil-images/mine/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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4E68
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![BU of 4e68 by Molmil](/molmil-images/mine/4e68) | Unphosphorylated STAT3B core protein binding to dsDNA | Descriptor: | DNA (5'-D(*TP*GP*CP*AP*TP*TP*TP*CP*CP*CP*GP*TP*AP*AP*AP*TP*CP*T)-3'), Signal transducer and activator of transcription 3 | Authors: | Collie, G.W, Parkinson, G.N, Shah, R. | Deposit date: | 2012-03-15 | Release date: | 2013-03-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.585 Å) | Cite: | Observation of unphosphorylated STAT3 core protein binding to target dsDNA by PEMSA and X-ray crystallography. Febs Lett., 587, 2013
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4DA3
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![BU of 4da3 by Molmil](/molmil-images/mine/4da3) | Crystal structure of an intramolecular human telomeric DNA G-quadruplex 21-mer bound by the naphthalene diimide compound MM41. | Descriptor: | 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, DNA (5'-D(*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3'), POTASSIUM ION | Authors: | Collie, G.W, Neidle, S. | Deposit date: | 2012-01-12 | Release date: | 2013-01-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design and evaluation of naphthalene diimide g-quadruplex ligands as telomere targeting agents in pancreatic cancer cells. J.Med.Chem., 56, 2013
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4DAQ
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![BU of 4daq by Molmil](/molmil-images/mine/4daq) | Crystal structure of an intramolecular human telomeric DNA G-quadruplex 21-mer bound by the naphthalene diimide compound BMSG-SH-3 | Descriptor: | 2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, DNA (5'-D(*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3'), POTASSIUM ION | Authors: | Collie, G.W, Neidle, S. | Deposit date: | 2012-01-13 | Release date: | 2013-01-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.754 Å) | Cite: | Structure-based design and evaluation of naphthalene diimide g-quadruplex ligands as telomere targeting agents in pancreatic cancer cells. J.Med.Chem., 56, 2013
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3UYH
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![BU of 3uyh by Molmil](/molmil-images/mine/3uyh) | Crystal structure of an intramolecular human telomeric DNA G-quadruplex bound by the naphthalene diimide compound, MM41 | Descriptor: | 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, POTASSIUM ION, human telomeric DNA sequence | Authors: | Collie, G.W, Neidle, S. | Deposit date: | 2011-12-06 | Release date: | 2013-01-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-based design and evaluation of naphthalene diimide g-quadruplex ligands as telomere targeting agents in pancreatic cancer cells. J.Med.Chem., 56, 2013
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7OKF
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![BU of 7okf by Molmil](/molmil-images/mine/7okf) | Crystal structure of human BCL6 BTB domain in complex with compound 8c | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1H-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: | 2021-05-17 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket. J.Med.Chem., 64, 2021
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7OKJ
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![BU of 7okj by Molmil](/molmil-images/mine/7okj) | Crystal structure of human BCL6 BTB domain in complex with compound 12c and its enantiomer 12b | Descriptor: | (2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide, (2S)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide, 1,2-ETHANEDIOL, ... | 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 (1.43 Å) | Cite: | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket. J.Med.Chem., 64, 2021
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7OKE
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![BU of 7oke by Molmil](/molmil-images/mine/7oke) | Crystal structure of human BCL6 BTB domain in complex with compound 2 | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[(1-methyl-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: | 2021-05-17 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket. J.Med.Chem., 64, 2021
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7OKI
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![BU of 7oki by Molmil](/molmil-images/mine/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
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7OKG
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![BU of 7okg by Molmil](/molmil-images/mine/7okg) | Crystal structure of human BCL6 BTB domain in complex with compound 8e | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1H-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: | 2021-05-17 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket. J.Med.Chem., 64, 2021
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7OKK
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![BU of 7okk by Molmil](/molmil-images/mine/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
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7OKH
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![BU of 7okh by Molmil](/molmil-images/mine/7okh) | Crystal structure of human BCL6 BTB domain in complex with compound 8f | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[4-(ethylamino)-2-oxidanylidene-1H-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: | 2021-05-17 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket. J.Med.Chem., 64, 2021
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7ZWV
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![BU of 7zwv by Molmil](/molmil-images/mine/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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7ZWO
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![BU of 7zwo by Molmil](/molmil-images/mine/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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