4LYW
| Crystal Structure of BRD4(1) bound to inhibitor XD14 | Descriptor: | 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | Authors: | Wohlwend, D, Gerhardt, S, Einsle, O. | Deposit date: | 2013-07-31 | Release date: | 2014-01-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading. Angew.Chem.Int.Ed.Engl., 52, 2013
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4LZR
| Crystal Structure of BRD4(1) bound to Colchicine | Descriptor: | Bromodomain-containing protein 4, N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide | Authors: | Wohlwend, D, Gerhardt, S, Einsle, O, Huegle, M. | Deposit date: | 2013-08-01 | Release date: | 2014-01-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading. Angew.Chem.Int.Ed.Engl., 52, 2013
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6S4B
| Crystal Structure of BRD4(1) bound to inhibitor BUX1 (8) | Descriptor: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, CALCIUM ION, ... | Authors: | Huegle, M. | Deposit date: | 2019-06-27 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
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6S6K
| Crystal Structure of BRD4(1) bound to inhibitor BUX2 (9) | Descriptor: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | Authors: | Huegle, M. | Deposit date: | 2019-07-03 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
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6SA2
| Crystal Structure of BRD4(1) bound to inhibitor BUX3 (10) | Descriptor: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | Authors: | Huegle, M. | Deposit date: | 2019-07-16 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
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6RWJ
| Crystal Structure of BRD4(1) bound to inhibitor BUG0 (6) | Descriptor: | Bromodomain-containing protein 4, ~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | Authors: | Huegle, M. | Deposit date: | 2019-06-05 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
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7B1T
| Crystal structure of BRD4(1) in complex with the inhibitor MPM6 | Descriptor: | 3-(5-azanyl-2-chloranyl-phenyl)-1-methyl-4,7-dihydro-2~{H}-cyclohepta[c]pyrrol-8-one, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE | Authors: | Huegle, M. | Deposit date: | 2020-11-25 | Release date: | 2022-06-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | A novel pan-selective bromodomain inhibitor for epigenetic drug design. Eur.J.Med.Chem., 249, 2023
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6SAH
| Crystal Structure of BRD4(1) bound to inhibitor BUX5 (11) | Descriptor: | Bromodomain-containing protein 4, ~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | Authors: | Huegle, M. | Deposit date: | 2019-07-16 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
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6SA3
| Crystal Structure of BRD4(1) bound to inhibitor BUX4 (13) | Descriptor: | Bromodomain-containing protein 4, ~{N}-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | Authors: | Huegle, M. | Deposit date: | 2019-07-16 | Release date: | 2020-12-09 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
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6SB8
| Crystal Structure of BRD4(1) bound to inhibitor BUX14 (7) | Descriptor: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | Authors: | Huegle, M. | Deposit date: | 2019-07-19 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
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6SAJ
| Crystal Structure of BRD4(1) bound to inhibitor BUX6 (12) | Descriptor: | (R,R)-2,3-BUTANEDIOL, Bromodomain-containing protein 4, ~{N}-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | Authors: | Huegle, M. | Deposit date: | 2019-07-16 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines. J.Med.Chem., 63, 2020
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6HQY
| Crystal structure of Schistosoma mansoni HDAC8 complexed with PCI-34051 | Descriptor: | 1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide, GLYCEROL, Histone deacetylase, ... | Authors: | Marek, M, Shaik, T.B, Romier, C. | Deposit date: | 2018-09-25 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HTH
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 5 | Descriptor: | 4-methoxy-~{N}-oxidanyl-3-[(4-phenylphenyl)carbonylamino]benzamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-10-04 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HU3
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor | Descriptor: | 1-[5-chloranyl-2-(4-fluoranylphenoxy)phenyl]-~{N}-oxidanyl-1,2,3-triazole-4-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-10-05 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.655 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HSF
| Crystal structure of Schistosoma mansoni HDAC8 mutant H292M complexed with PCI-34051 | Descriptor: | 1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-10-01 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.899 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HSH
| Crystal structure of Schistosoma mansoni HDAC8 complexed with Quisinostat | Descriptor: | 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-10-01 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.545 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HT8
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 3 | Descriptor: | 3-benzamido-4-methoxy-~{N}-oxidanyl-benzamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | Authors: | Marek, M, Shaik, T.B, Romier, C. | Deposit date: | 2018-10-03 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.497 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HU2
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 11 | Descriptor: | 4-methyl-~{N}-oxidanyl-3-[(phenylmethyl)amino]benzamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-10-05 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.986 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HTG
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 4 | Descriptor: | 3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-10-04 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.939 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HTZ
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 8 | Descriptor: | 4-methoxy-~{N}-oxidanyl-3-(2-phenylethanoylamino)benzamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-10-05 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.841 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HSG
| Crystal structure of Schistosoma mansoni HDAC8 H292M mutant complexed with NCC-149 | Descriptor: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-10-01 | Release date: | 2018-10-31 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.846 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HU1
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 10 | Descriptor: | 4-chloranyl-3-[(2,4-dichlorophenyl)carbonylamino]-~{N}-oxidanyl-benzamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-10-05 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.996 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HU0
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 9 | Descriptor: | 3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-benzamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-10-05 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.746 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HRQ
| Crystal structure of Schistosoma mansoni HDAC8 complexed with NCC-149 | Descriptor: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-09-28 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.845 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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6HTI
| Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 6 | Descriptor: | GLYCEROL, Histone deacetylase, POTASSIUM ION, ... | Authors: | Shaik, T.B, Marek, M, Romier, C. | Deposit date: | 2018-10-04 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.693 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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