Unnamed: 0 int64 1 20.1k | Entry ID stringlengths 4 8 | Experimental Method stringclasses 4
values | Deposition Date stringdate 1990-04-02 00:00:00 2025-12-09 00:00:00 | Release Date stringdate 1991-07-15 00:00:00 2026-03-04 00:00:00 | Ligand stringclasses 339
values | Value float64 0.01 183M ⌀ | Type stringclasses 5
values | Unit stringclasses 2
values | PDB ID stringlengths 4 8 | Total Number of Non-polymer Instances float64 1 168 | Refinement Resolution (Å) stringclasses 466
values | Structure Determination Methodology stringclasses 1
value | DOI stringlengths 12 34 ⌀ | Expression Host stringclasses 33
values | Source Organism stringclasses 52
values | Macromolecule Name stringlengths 3 318 | Entity ID float64 1 16 | Ligand ID stringlengths 2 8 | Ligand Name stringlengths 5 339 | Ligand SMILES stringlengths 4 121 | Protein stringclasses 3
values | Molecular Weight float64 150 978 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
209 | 6Q3Z | X-RAY DIFFRACTION | 2018-12-04 | 2019-03-06 | HG8 | 260 | IC50 | nM | 6Q3Z | 9 | 2 | experimental | 10.1021/acs.jmedchem.8b01947 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | HG8 | (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one | CCC1C(=O)N(c2cnc(nc2N1Cc3cc(cs3)C)Nc4ccc(cc4OCC)C5CCN(CC5)C)C | BRD4 | 534.73 |
212 | 6SE4 | X-RAY DIFFRACTION | 2019-07-29 | 2019-08-14 | null | null | null | null | 6SE4 | 5 | 1.38 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | L8W | (+)-JD1 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NC45C6=C7[Fe]6489123(C7=C85)C4=C9[C]1C2=C34)c1ccc(cc1)Cl)C | BRD4 | 574.854 |
215 | 7R9C | X-RAY DIFFRACTION | 2021-06-29 | 2022-01-19 | 2IR | 440 | IC50 | nM | 7R9C | 7 | 1.5 | experimental | 10.1021/acs.jmedchem.1c01779 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 2IR | N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine | Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3C4CCN(C4)CCN(C)C)c5ccc(cc5)C(F)(F)F)C(C)C | BRD4 | 578.683 |
217 | 7RXR | X-RAY DIFFRACTION | 2021-08-23 | 2022-01-19 | 7ZB | 440 | IC50 | nM | 7RXR | 6 | 1.41 | experimental | 10.1021/acs.jmedchem.1c01779 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 7ZB | 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine | Cc1cc(cc(c1)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)Br)C | BRD4 | 503.448 |
220 | 7T3F | X-RAY DIFFRACTION | 2021-12-07 | 2022-08-31 | null | null | null | null | 7T3F | 4 | 1.28 | experimental | 10.1016/j.bmcl.2022.128696 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | EM0 | 4-fluoro-3-methyl-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzene-1-sulfonamide | Cc1cc(ccc1F)S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)N3)C | BRD4 | 349.387 |
221 | 7YL2 | X-RAY DIFFRACTION | 2022-07-25 | 2023-07-26 | null | null | null | null | 7YL2 | 3 | 1.62 | experimental | null | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | JCO | N-(1-ethyl-2-oxidanylidene-3H-indol-5-yl)cyclohexanesulfonamide | CCN1c2ccc(cc2CC1=O)NS(=O)(=O)C3CCCCC3 | BRD4 | 322.43 |
225 | 7YMG | X-RAY DIFFRACTION | 2022-07-28 | 2023-01-18 | null | null | null | null | 7YMG | 8 | 1.4 | experimental | 10.1038/s41598-023-37527-w | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | JHO | (2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol | CCc1nnc2n1nc(cc2)NC(Cc3c[nH]c4c3cccc4)CO | BRD4 | 336.399 |
229 | 7YQ9 | X-RAY DIFFRACTION | 2022-08-05 | 2023-01-18 | null | null | null | null | 7YQ9 | 6 | 1.5 | experimental | 10.1038/s41598-023-37527-w | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | JLX | N-[2-(1H-indol-3-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine | c1ccc2c(c1)c(c[nH]2)CCNc3ccc4nnc(n4n3)C(F)(F)F | BRD4 | 346.316 |
232 | 7Z9Y | X-RAY DIFFRACTION | 2022-03-21 | 2022-12-07 | null | null | null | null | 7Z9Y | 5 | 1.04 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Isoform C of Bromodomain-containing protein 4, Protein HUNK1 | 1 | PYZ | 4-IODOPYRAZOLE | c1c(cn[nH]1)I | BRD4 | 193.975 |
234 | 7ZA6 | X-RAY DIFFRACTION | 2022-03-22 | 2022-11-23 | null | null | null | null | 7ZA6 | 4 | 1.12 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Isoform C of Bromodomain-containing protein 4, Protein HUNK1 | 1 | HEW | 4-bromanylpyridin-2-amine | c1cnc(cc1Br)N | BRD4 | 173.013 |
236 | 7ZA7 | X-RAY DIFFRACTION | 2022-03-22 | 2022-11-23 | null | null | null | null | 7ZA7 | 4 | 1.06 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Isoform C of Bromodomain-containing protein 4, Protein HUNK1 | 1 | IIS | 4-iodanylpyridin-2-amine | c1cnc(cc1I)N | BRD4 | 220.013 |
238 | 7ZA9 | X-RAY DIFFRACTION | 2022-03-22 | 2022-11-23 | null | null | null | null | 7ZA9 | 6 | 1.05 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Isoform C of Bromodomain-containing protein 4, Protein HUNK1 | 1 | HHQ | 4-iodanyl-3~{H}-pyridin-2-one | C1C(=CC=NC1=O)I | BRD4 | 220.997 |
240 | 7ZAA | X-RAY DIFFRACTION | 2022-03-22 | 2022-11-23 | null | null | null | null | 7ZAA | 2 | 1.15 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Isoform C of Bromodomain-containing protein 4, Protein HUNK1 | 1 | IJX | ~{N}-(4-bromophenyl)ethanamide | CC(=O)Nc1ccc(cc1)Br | BRD4 | 214.062 |
242 | 7ZAD | X-RAY DIFFRACTION | 2022-03-22 | 2022-11-23 | null | null | null | null | 7ZAD | 3 | 1.07 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Isoform C of Bromodomain-containing protein 4, Protein HUNK1 | 1 | IJL | 4-iodanylbenzamide | c1cc(ccc1C(=O)N)I | BRD4 | 247.035 |
244 | 7ZAE | X-RAY DIFFRACTION | 2022-03-22 | 2022-11-23 | null | null | null | null | 7ZAE | 3 | 1.1 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Isoform C of Bromodomain-containing protein 4, Protein HUNK1 | 1 | IJO | 4-bromanyl-2-methoxy-pyridine | COc1cc(ccn1)Br | BRD4 | 188.024 |
246 | 7ZAJ | X-RAY DIFFRACTION | 2022-03-22 | 2022-11-23 | null | null | null | null | 7ZAJ | 3 | 1 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Isoform C of Bromodomain-containing protein 4, Protein HUNK1 | 1 | HH8 | 4-bromanyl-1,8-naphthyridine | c1cc2c(ccnc2nc1)Br | BRD4 | 209.046 |
248 | 7ZAQ | X-RAY DIFFRACTION | 2022-03-22 | 2022-11-23 | null | null | null | null | 7ZAQ | 4 | 1.11 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Isoform C of Bromodomain-containing protein 4, Protein HUNK1 | 1 | 3Z7 | 4-bromo-2-methoxyphenol | COc1cc(ccc1O)Br | BRD4 | 203.035 |
250 | 7ZAR | X-RAY DIFFRACTION | 2022-03-22 | 2022-11-23 | null | null | null | null | 7ZAR | 2 | 1.14 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Isoform C of Bromodomain-containing protein 4, Protein HUNK1 | 1 | IJF | (4-bromanylpyridin-2-yl)methanol | c1cnc(cc1Br)CO | BRD4 | 188.024 |
251 | 7ZAT | X-RAY DIFFRACTION | 2022-03-22 | 2022-11-23 | null | null | null | null | 7ZAT | 2 | 1.15 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Isoform C of Bromodomain-containing protein 4, Protein HUNK1 | 1 | IJU | 4-bromanyl-2-(methoxymethyl)pyridine | COCc1cc(ccn1)Br | BRD4 | 202.051 |
254 | 7ZE6 | X-RAY DIFFRACTION | 2022-03-30 | 2022-11-23 | null | null | null | null | 7ZE6 | 2 | 1.04 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 1P8 | 6-bromo-1,3-dihydro-2H-indol-2-one | c1cc2c(cc1Br)NC(=O)C2 | BRD4 | 212.046 |
255 | 7ZE7 | X-RAY DIFFRACTION | 2022-03-30 | 2022-12-07 | null | null | null | null | 7ZE7 | 3 | 1.23 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | UUJ | 5-bromo-2-hydroxybenzonitrile | c1cc(c(cc1Br)C#N)O | BRD4 | 198.019 |
258 | 7ZEF | X-RAY DIFFRACTION | 2022-03-31 | 2022-11-23 | null | null | null | null | 7ZEF | 2 | 1.12 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | UUG | (4-bromo-2-methoxyphenyl)methanol | COc1cc(ccc1CO)Br | BRD4 | 217.062 |
260 | 7ZEN | X-RAY DIFFRACTION | 2022-03-31 | 2022-11-23 | null | null | null | null | 7ZEN | 3 | 1.14 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Isoform C of Bromodomain-containing protein 4, Protein HUNK1 | 1 | UU1 | 2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol | c1c(cn(n1)CCO)Br | BRD4 | 191.028 |
261 | 7ZFN | X-RAY DIFFRACTION | 2022-04-01 | 2022-11-23 | null | null | null | null | 7ZFN | 3 | 1.12 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | IT4 | 4-bromanyl-2-oxidanyl-benzoic acid | c1cc(c(cc1Br)O)C(=O)O | BRD4 | 217.018 |
263 | 7ZFO | X-RAY DIFFRACTION | 2022-04-01 | 2022-11-23 | null | null | null | null | 7ZFO | 2 | 1.09 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Isoform C of Bromodomain-containing protein 4, Protein HUNK1 | 1 | UUS | 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one | C1=CN(C(=O)C=C1Br)CCO | BRD4 | 218.05 |
266 | 7ZFS | X-RAY DIFFRACTION | 2022-04-01 | 2022-11-23 | null | null | null | null | 7ZFS | 3 | 1.25 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | IS0 | 4-bromanyl-1,2-dimethoxy-benzene | COc1ccc(cc1OC)Br | BRD4 | 217.062 |
268 | 7ZFT | X-RAY DIFFRACTION | 2022-04-01 | 2022-11-23 | null | null | null | null | 7ZFT | 4 | 1.28 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | HWC | 3-azanyl-5-bromanyl-1-methyl-pyridin-2-one | CN1C=C(C=C(C1=O)N)Br | BRD4 | 203.039 |
270 | 7ZFU | X-RAY DIFFRACTION | 2022-04-01 | 2022-11-23 | null | null | null | null | 7ZFU | 4 | 1.29 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | IS6 | (2R)-N-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide | CC(=O)N1CCCC1C(=O)NCC#CBr | BRD4 | 273.13 |
273 | 7ZFV | X-RAY DIFFRACTION | 2022-04-01 | 2022-11-23 | null | null | null | null | 7ZFV | 2 | 1.37 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | IJR | (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide | CC(C(=O)NCC#CBr)NC(=O)C | BRD4 | 247.092 |
274 | 7ZFY | X-RAY DIFFRACTION | 2022-04-01 | 2022-11-23 | null | null | null | null | 7ZFY | 9 | 1.15 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | ISK | 2-acetamido-N-(3-bromanylprop-2-ynyl)ethanamide | CC(=O)NCC(=O)NCC#CBr | BRD4 | 233.065 |
276 | 7ZFZ | X-RAY DIFFRACTION | 2022-04-01 | 2022-11-23 | null | null | null | null | 7ZFZ | 3 | 1.08 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | IT8 | (2R)-2-acetamido-N-(3-bromanylprop-2-ynyl)-3-methyl-butanamide | CC(C)C(C(=O)NCC#CBr)NC(=O)C | BRD4 | 275.146 |
278 | 7ZG1 | X-RAY DIFFRACTION | 2022-04-01 | 2022-11-23 | null | null | null | null | 7ZG1 | 2 | 1.16 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | T9J | Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide | CC(=O)NC(Cc1ccc(cc1)O)C(=O)NCC#CBr | BRD4 | 339.189 |
280 | 7ZG2 | X-RAY DIFFRACTION | 2022-04-01 | 2022-11-23 | null | null | null | null | 7ZG2 | 4 | 1.18 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8WS | (2S)-2,6-diacetamido-N-methyl-hexanamide | CC(=O)NCCCCC(C(=O)NC)NC(=O)C | BRD4 | 243.307 |
282 | 8ZMB | X-RAY DIFFRACTION | 2024-05-22 | 2024-12-11 | null | null | null | null | 8ZMB | 9 | 2.79 | experimental | 10.1021/acs.jmedchem.4c02516 | Escherichia coli | Homo sapiens | BRD4_HUMAN, Protein HUNK1 | 1 | A1L0Y | 7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methyl-2-(2-phenyl-1H-imidazol-5-yl)furo[3,2-c]pyridin-4(5H)-one | Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5cnc([nH]5)c6ccccc6)C)C(C)(C)O)C)F | BRD4 | 563.629 |
285 | 8ZMQ | X-RAY DIFFRACTION | 2024-05-23 | 2024-12-11 | null | null | null | null | 8ZMQ | 26 | 2.2 | experimental | 10.1021/acs.jmedchem.4c02516 | Escherichia coli | Homo sapiens | BRD4_HUMAN, Protein HUNK1, Bromodomain-containing protein 4 | 1 | A1L12 | 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one | CCc1c([nH]c(n1)C23CC4CC(C2)CC(C4)C3)c5cc6c(o5)C(=CN(C6=O)C)c7cc(ccc7Oc8c(cc(cc8C)F)C)C(C)(C)O | BRD4 | 649.807 |
291 | 5I7X | X-RAY DIFFRACTION | 2016-02-18 | 2016-10-12 | 67B | 230 | IC50 | nM | 5I7X | 1 | 1.1752 | experimental | 10.1021/acs.jmedchem.6b00264 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 9, Rhabdomyosarcoma antigen MU-RMS-40.8 | 1 | 67B | N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide | CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C | BRD4 | 295.342 |
293 | 5I7Y | X-RAY DIFFRACTION | 2016-02-18 | 2016-10-12 | null | null | null | null | 5I7Y | 1 | 1.4514 | experimental | 10.1021/acs.jmedchem.6b00264 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 9, Rhabdomyosarcoma antigen MU-RMS-40.8 | 1 | 69G | 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide | CC=CCN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C | BRD4 | 335.407 |
297 | 7QU7 | X-RAY DIFFRACTION | 2022-01-17 | 2022-11-23 | null | null | null | null | 7QU7 | 8 | 2.13 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | HH8 | 4-bromanyl-1,8-naphthyridine | c1cc2c(ccnc2nc1)Br | BRD4 | 209.046 |
302 | 7QUM | X-RAY DIFFRACTION | 2022-01-18 | 2023-03-01 | null | null | null | null | 7QUM | 10 | 1.5 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | PYZ | 4-IODOPYRAZOLE | c1c(cn[nH]1)I | BRD4 | 193.975 |
308 | 7QWO | X-RAY DIFFRACTION | 2022-01-25 | 2022-11-23 | null | null | null | null | 7QWO | 7 | 1.5 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | HGQ | 4-bromanyl-1~{H}-pyridin-2-one | C1=CNC(=O)C=C1Br | BRD4 | 173.997 |
312 | 7QX1 | X-RAY DIFFRACTION | 2022-01-26 | 2022-11-23 | null | null | null | null | 7QX1 | 10 | 1.49 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | HHQ | 4-iodanyl-3~{H}-pyridin-2-one | C1C(=CC=NC1=O)I | BRD4 | 220.997 |
316 | 7QXT | X-RAY DIFFRACTION | 2022-01-27 | 2022-11-23 | null | null | null | null | 7QXT | 6 | 1.51 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | 1P8 | 6-bromo-1,3-dihydro-2H-indol-2-one | c1cc2c(cc1Br)NC(=O)C2 | BRD4 | 212.046 |
321 | 7QYK | X-RAY DIFFRACTION | 2022-01-28 | 2023-03-22 | null | null | null | null | 7QYK | 12 | 1.43 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | IJF | (4-bromanylpyridin-2-yl)methanol | c1cnc(cc1Br)CO | BRD4 | 188.024 |
324 | 7QYL | X-RAY DIFFRACTION | 2022-01-28 | 2022-11-23 | null | null | null | null | 7QYL | 11 | 1.44 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | UU1 | 2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol | c1c(cn(n1)CCO)Br | BRD4 | 191.028 |
329 | 7QZM | X-RAY DIFFRACTION | 2022-01-31 | 2023-03-22 | null | null | null | null | 7QZM | 12 | 1.45 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | UUS | 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one | C1=CN(C(=O)C=C1Br)CCO | BRD4 | 218.05 |
333 | 7QZY | X-RAY DIFFRACTION | 2022-02-01 | 2023-03-22 | null | null | null | null | 7QZY | 11 | 1.93 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | V3U | 4-bromanyl-1-(2-methoxyethyl)pyridin-2-one | COCCN1C=CC(=CC1=O)Br | BRD4 | 232.077 |
337 | 7QZZ | X-RAY DIFFRACTION | 2022-02-01 | 2022-12-07 | null | null | null | null | 7QZZ | 7 | 2.52 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | HHT | 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid | COc1cc(ccc1CC(=O)O)Br | BRD4 | 245.072 |
340 | 7R00 | X-RAY DIFFRACTION | 2022-02-01 | 2022-12-07 | HWC | 377,000 | IC50 | nM | 7R00 | 10 | 1.48 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | HWC | 3-azanyl-5-bromanyl-1-methyl-pyridin-2-one | CN1C=C(C=C(C1=O)N)Br | BRD4 | 203.039 |
345 | 7R05 | X-RAY DIFFRACTION | 2022-02-01 | 2022-11-23 | null | null | null | null | 7R05 | 6 | 1.53 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | HQX | (2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide | CCC(C)C(C(=O)NCC#CBr)NC(=O)C | BRD4 | 289.173 |
347 | 7R0Y | X-RAY DIFFRACTION | 2022-02-02 | 2022-11-23 | null | null | null | null | 7R0Y | 6 | 1.43 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | HNU | (2~{S})-2-acetamido-~{N}-prop-2-enyl-pentanediamide | CC(=O)NC(CCC(=O)N)C(=O)NCC=C | BRD4 | 227.264 |
353 | 7Z9H | X-RAY DIFFRACTION | 2022-03-21 | 2022-11-23 | null | null | null | null | 7Z9H | 8 | 1.34 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | IIV | (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide | CC(=O)NC(CC(=O)N)C(=O)NCC#CBr | BRD4 | 290.117 |
357 | 7Z9I | X-RAY DIFFRACTION | 2022-03-21 | 2022-11-23 | null | null | null | null | 7Z9I | 6 | 1.5 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | IJR | (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide | CC(C(=O)NCC#CBr)NC(=O)C | BRD4 | 247.092 |
360 | 7Z9J | X-RAY DIFFRACTION | 2022-03-21 | 2022-11-23 | null | null | null | null | 7Z9J | 9 | 1.9 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | IIY | (~{N}~{E})-2-acetamido-~{N}-prop-2-enylidene-ethanamide | CC(=O)NCC(=O)N=CC=C | BRD4 | 154.169 |
364 | 7Z9N | X-RAY DIFFRACTION | 2022-03-21 | 2022-11-23 | null | null | null | null | 7Z9N | 6 | 1.34 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | IJ3 | (2~{S})-2-acetamido-~{N}-(3-bromanylpropyl)-3-methyl-butanamide | CC(C)C(C(=O)NCCCBr)NC(=O)C | BRD4 | 279.178 |
369 | 7Z9O | X-RAY DIFFRACTION | 2022-03-21 | 2022-11-23 | null | null | null | null | 7Z9O | 8 | 1.47 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | IK3 | (2~{S})-2-acetamido-3-(4-hydroxyphenyl)-~{N}-prop-2-enyl-propanamide | CC(=O)NC(Cc1ccc(cc1)O)C(=O)NCC=C | BRD4 | 262.309 |
372 | 7Z9S | X-RAY DIFFRACTION | 2022-03-21 | 2022-11-23 | null | null | null | null | 7Z9S | 10 | 1.5 | experimental | 10.1021/acs.jmedchem.2c01357 | Escherichia coli BL21(DE3) | Homo sapiens | ATPase family AAA domain-containing protein 2, AAA nuclear coregulator cancer-associated protein, ANCCA | 1 | IJI | (2~{S})-2-acetamido-5-carbamimidamido-~{N}-prop-2-enyl-pentanamide | CC(=O)NC(CCCNC(=N)N)C(=O)N=CC=C | BRD4 | 253.306 |
377 | 6G0G | X-RAY DIFFRACTION | 2018-03-18 | 2020-01-08 | null | null | null | null | 6G0G | 4 | 1.478 | experimental | 10.26434/chemrxiv.11472618 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | SAS | 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID | c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O | BRD4 | 398.4 |
378 | 3SVF | X-RAY DIFFRACTION | 2011-07-12 | 2011-08-10 | null | null | null | null | 3SVF | 1 | 1.975 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | WDR | (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one | Cc1c(c(on1)C)c2ccc3c(c2)C(N(C(=O)N3)C)OCCO | BRD4 | 317.345 |
379 | 3SVG | X-RAY DIFFRACTION | 2011-07-12 | 2011-08-10 | ODR | 4,800 | IC50 | nM | 3SVG | 4 | 1.68 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | ODR | (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol | CCOc1cc(cc(c1)C(C)O)c2c(noc2C)C | BRD4 | 261.321 |
381 | 4F3I | X-RAY DIFFRACTION | 2012-05-09 | 2012-09-12 | 0S6 | 17 | Ki | nM | 4F3I | 3 | 1.4 | experimental | 10.1074/jbc.M112.359505 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 0S6 | methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)OC)c4ccc(cc4)Cl)C | BRD4 | 414.918 |
394 | 4PCE | X-RAY DIFFRACTION | 2014-04-15 | 2014-05-07 | 2N0 | 7,000 | IC50 | nM | 4PCE | 2 | 1.293 | experimental | 10.1016/j.bmcl.2014.04.017 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 2N0 | 1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one | CCc1cc2c(n1Cc3ccccc3)CCCC2=O | BRD4 | 253.345 |
395 | 4PCI | X-RAY DIFFRACTION | 2014-04-15 | 2014-05-14 | 2NJ | 7,500 | IC50 | nM | 4PCI | 2 | 1.25 | experimental | 10.1016/j.bmcl.2014.04.017 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 2NJ | (4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one | CN1c2ccccc2NC(CC1=O)c3ccccc3 | BRD4 | 252.317 |
398 | 5D24 | X-RAY DIFFRACTION | 2015-08-05 | 2016-01-20 | null | null | null | null | 5D24 | 5 | 1.65 | experimental | 10.1021/acs.jmedchem.5b01267 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | L26 | 4-acetyl-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide | CCc1c(c([nH]c1C(=O)Nc2cccc(c2)OCC(=O)N)C)C(=O)C | BRD4 | 343.383 |
399 | 5D26 | X-RAY DIFFRACTION | 2015-08-05 | 2016-01-20 | L28 | 810 | Kd | nM | 5D26 | 4 | 1.82 | experimental | 10.1021/acs.jmedchem.5b01267 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | L28 | N~2~-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxamide | CCc1c(c([nH]c1C(=O)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC)C)C(=O)N | BRD4 | 422.507 |
403 | 5D3H | X-RAY DIFFRACTION | 2015-08-06 | 2016-01-20 | null | null | null | null | 5D3H | 1 | 1.7 | experimental | 10.1021/acs.jmedchem.5b01267 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 57G | N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide | CCc1c(c([nH]c1C(=O)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC)C)C(=O)CO | BRD4 | 437.518 |
404 | 5D3J | X-RAY DIFFRACTION | 2015-08-06 | 2016-01-20 | null | null | null | null | 5D3J | 1 | 1.7 | experimental | 10.1021/acs.jmedchem.5b01267 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | L33 | 4-acetyl-N-[3-(diethylsulfamoyl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide | CCc1c(c([nH]c1C(=O)Nc2cccc(c2)S(=O)(=O)N(CC)CC)C)C(=O)C | BRD4 | 405.52 |
405 | 5D3L | X-RAY DIFFRACTION | 2015-08-06 | 2016-01-20 | 57F | 880 | Kd | nM | 5D3L | 1 | 1.5 | experimental | 10.1021/acs.jmedchem.5b01267 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 57F | 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxy-4-methylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide | CCc1c(c([nH]c1C(=O)Nc2cc(c(cc2O)C)S(=O)(=O)N(CC)CC)C)C(=O)C | BRD4 | 435.546 |
406 | 5D3N | X-RAY DIFFRACTION | 2015-08-06 | 2016-01-20 | null | null | null | null | 5D3N | 1 | 2.15 | experimental | 10.1021/acs.jmedchem.5b01267 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | L40 | 4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide | CCc1c(c([nH]c1C(=O)Nc2cc(ccc2C)S(=O)(=O)NC)C)C(=O)C | BRD4 | 377.466 |
408 | 5D3P | X-RAY DIFFRACTION | 2015-08-06 | 2016-01-20 | null | null | null | null | 5D3P | 2 | 1.95 | experimental | 10.1021/acs.jmedchem.5b01267 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 57E | 1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide | CCc1c(c([nH]c1C(=O)n2ccc3c2cc(cc3)S(=O)(=O)NC)C)C(=O)C | BRD4 | 387.461 |
409 | 5D3R | X-RAY DIFFRACTION | 2015-08-06 | 2016-01-20 | null | null | null | null | 5D3R | 1 | 2.2 | experimental | 10.1021/acs.jmedchem.5b01267 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 57C | 4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide | CCCc1c(c([nH]c1C(=O)Nc2cccc(c2)S(=O)(=O)N3CCCCCC3)C)C(=O)C | BRD4 | 445.585 |
410 | 5D3T | X-RAY DIFFRACTION | 2015-08-06 | 2016-01-20 | 56Y | 12,000 | Kd | nM | 5D3T | 3 | 1.93 | experimental | 10.1021/acs.jmedchem.5b01267 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 56Y | 4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide | CCc1c(c([nH]c1C(=O)N(C)Cc2cccc(c2)C(=O)N)C)C(=O)C | BRD4 | 341.411 |
414 | 5E0R | X-RAY DIFFRACTION | 2015-09-29 | 2016-10-12 | null | null | null | null | 5E0R | 6 | 1.352 | experimental | null | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 5J5 | 2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid | c1cc(ccc1N=Nc2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O | BRD4 | 433.851 |
415 | 5FBX | X-RAY DIFFRACTION | 2015-12-14 | 2015-12-30 | 5W4 | 14 | IC50 | nM | 5FBX | 1 | 1.85 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 5W4 | (3~{S})-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3~{H}-isoindol-1-one | Cc1c(c(on1)C)c2ccc3c(c2)C(N(C3=O)C)c4ccccc4 | BRD4 | 318.376 |
416 | 5U28 | X-RAY DIFFRACTION | 2016-11-30 | 2017-02-08 | 82V | 241 | IC50 | nM | 5U28 | 3 | 1.798 | experimental | 10.1073/pnas.1613091114 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 82V | 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one | c1cc2c(cc1c3csc4c3OC(=CC4=O)N5CCOCC5)OCCO2 | BRD4 | 371.414 |
419 | 5U2C | X-RAY DIFFRACTION | 2016-11-30 | 2017-02-08 | 82Y | 235 | IC50 | nM | 5U2C | 2 | 3.3 | experimental | 10.1073/pnas.1613091114 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 82Y | N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide | c1cc(ccc1c2csc3c2OC(=CC3=O)N4CCOCC4)C(=O)NO | BRD4 | 372.402 |
420 | 5U2E | X-RAY DIFFRACTION | 2016-11-30 | 2017-02-08 | 837 | 277 | IC50 | nM | 5U2E | 2 | 1.991 | experimental | 10.1073/pnas.1613091114 | Escherichia coli 'BL21-Gold(DE3)pLysS AG | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 837 | ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate | CCOC(=O)c1ccc(cc1)c2csc3c2OC(=CC3=O)N4CCOCC4 | BRD4 | 385.441 |
421 | 5U2F | X-RAY DIFFRACTION | 2016-11-30 | 2017-02-08 | 82Y | 193 | IC50 | nM | 5U2F | 2 | 2.525 | experimental | 10.1073/pnas.1613091114 | Escherichia coli 'BL21-Gold(DE3)pLysS AG | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 82Y | N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide | c1cc(ccc1c2csc3c2OC(=CC3=O)N4CCOCC4)C(=O)NO | BRD4 | 372.402 |
422 | 5UVV | X-RAY DIFFRACTION | 2017-02-20 | 2017-06-21 | null | null | null | null | 5UVV | 2 | 1.99 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8NS | 7-(cyclopropylmethyl)-10-(ethylsulfonyl)-2-methyl-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one | CCS(=O)(=O)c1ccc2c(c1)C3=CN(C(=O)c4c3c(c[nH]4)CN2CC5CC5)C | BRD4 | 397.5 |
423 | 5UVX | X-RAY DIFFRACTION | 2017-02-20 | 2017-06-21 | 8NM | 2 | Ki | nM | 5UVX | 2 | 1.53 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8NM | N-[3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]methanesulfonamide | CN1C=C(c2cc[nH]c2C1=O)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C | BRD4 | 409.467 |
424 | 5UVY | X-RAY DIFFRACTION | 2017-02-20 | 2017-06-14 | 8NJ | 41 | Ki | nM | 5UVY | 1 | 2.25 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8NJ | 6-methyl-4-(2-phenoxyphenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one | CN1C=C(c2cc[nH]c2C1=O)c3ccccc3Oc4ccccc4 | BRD4 | 316.36 |
425 | 5UVZ | X-RAY DIFFRACTION | 2017-02-20 | 2017-06-14 | null | null | null | null | 5UVZ | 1 | 1.63 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8NP | 3-methyl-5-(2-phenoxyphenyl)pyridin-2(1H)-one | CC1=CC(=CNC1=O)c2ccccc2Oc3ccccc3 | BRD4 | 277.323 |
426 | 5W55 | X-RAY DIFFRACTION | 2017-06-14 | 2018-06-20 | null | null | null | null | 5W55 | 2 | 1.354 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | X30 | 11-ethyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | CCN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C | BRD4 | 584.725 |
428 | 5XHY | X-RAY DIFFRACTION | 2017-04-25 | 2018-05-02 | null | null | null | null | 5XHY | 1 | 1.976 | experimental | null | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8FC | ~{N}-(4-cyclopropyl-1,3,3-trimethyl-2-oxidanylidene-quinoxalin-6-yl)-4-methyl-benzenesulfonamide | Cc1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2)N(C(C(=O)N3C)(C)C)C4CC4 | BRD4 | 399.516 |
429 | 5XI2 | X-RAY DIFFRACTION | 2017-04-25 | 2018-05-02 | null | null | null | null | 5XI2 | 1 | 1.909 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8F9 | (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one | Cc1ccc(cc1)C(C)Nc2ccc3c(c2)N(C(C(=O)N3C)C)C4CC4 | BRD4 | 349.478 |
430 | 5XI3 | X-RAY DIFFRACTION | 2017-04-25 | 2018-05-02 | null | null | null | null | 5XI3 | 1 | 1.674 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8F6 | (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{R})-1-phenylethyl]amino]-3~{H}-quinoxalin-2-one | CC1C(=O)N(c2ccc(cc2N1C3CC3)NC(C)c4ccccc4)C | BRD4 | 335.451 |
431 | 5XI4 | X-RAY DIFFRACTION | 2017-04-25 | 2018-05-02 | null | null | null | null | 5XI4 | 1 | 1.486 | experimental | null | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8F0 | (3~{S})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one | Cc1ccc(cc1)C(C)Nc2ccc3c(c2)N(C(C(=O)N3C)C)C4CC4 | BRD4 | 349.478 |
432 | 5YOU | X-RAY DIFFRACTION | 2017-10-31 | 2018-11-07 | 8XX | 11 | IC50 | nM | 5YOU | 1 | 1.503 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8XX | (3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide | Cc1ccc(cc1)N(C)C(=O)c2ccc3c(c2)N(C(C(=O)N3C)C)C4CC4 | BRD4 | 363.461 |
434 | 6DUV | X-RAY DIFFRACTION | 2018-06-22 | 2019-06-26 | null | null | null | null | 6DUV | 10 | 1.8 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 0S6 | methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)OC)c4ccc(cc4)Cl)C | BRD4 | 414.918 |
435 | 6FNX | X-RAY DIFFRACTION | 2018-02-05 | 2018-06-20 | DYZ | 12,589 | IC50 | nM | 6FNX | 5 | 1.19 | experimental | 10.1021/acs.jmedchem.8b00653 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | DYZ | 7-ethyl-3-(phenylmethyl)purine-2,6-dione | CCn1cnc2c1C(=O)NC(=O)N2Cc3ccccc3 | BRD4 | 270.292 |
439 | 6FT4 | X-RAY DIFFRACTION | 2018-02-20 | 2018-04-18 | E5W | 234 | IC50 | nM | 6FT4 | 1 | 1.34 | experimental | 10.1016/j.bmc.2018.05.003 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | E5W | 3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol | Cc1c(c(on1)C)c2cc(cc(c2)O)CN3CCC(CC3)(F)F | BRD4 | 322.355 |
442 | 6I7X | X-RAY DIFFRACTION | 2018-11-19 | 2019-11-27 | null | null | null | null | 6I7X | 4 | 1.2 | experimental | null | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | H7B | 2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone | Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)N4CCC(CC4)N(C)C)c5ccc(cc5)Cl)OC | BRD4 | 507.038 |
444 | 6I7Y | X-RAY DIFFRACTION | 2018-11-19 | 2019-11-27 | null | null | null | null | 6I7Y | 3 | 1 | experimental | null | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | H7E | [1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium | Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)c6ccc(cc6)Cl)OC | BRD4 | 613.186 |
445 | 6JI3 | X-RAY DIFFRACTION | 2019-02-20 | 2020-02-26 | null | null | null | null | 6JI3 | 1 | 2.2 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | BW6 | (3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one | CC1C(=O)N(c2ccc(cc2N1C3CC3)c4ccc[nH]4)C | BRD4 | 281.359 |
446 | 6JI4 | X-RAY DIFFRACTION | 2019-02-20 | 2020-02-26 | null | null | null | null | 6JI4 | 1 | 1.6 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | BOF | (3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one | Cc1ccc(cc1)n2c(nnc2c3ccc4c(c3)N(C(C(=O)N4C)C)C5CC5)C | BRD4 | 387.487 |
447 | 6JI5 | X-RAY DIFFRACTION | 2019-02-20 | 2020-02-26 | null | null | null | null | 6JI5 | 1 | 2 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | BQ0 | (3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one | Cc1ccc(c(c1)C)n2c(nc(n2)C(=O)N3CCN(CC3)C)c4ccc5c(c4)N(C(C(=O)N5C)C)C6CCCC6 | BRD4 | 541.7 |
448 | 6KED | X-RAY DIFFRACTION | 2019-07-04 | 2020-07-08 | null | null | null | null | 6KED | 1 | 2.548446881 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | D7R | 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one | Cc1cc(n2c1C(=O)NN=C2)c3cc(cnc3Oc4ccc(cc4F)F)CS(=O)(=O)C | BRD4 | 446.435 |
449 | 6KEE | X-RAY DIFFRACTION | 2019-07-04 | 2020-07-08 | D7U | 7.4 | IC50 | nM | 6KEE | 1 | 2.121546618 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | D7U | 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | Cc1cc(n2c1C(=O)NC=C2)c3cc(cnc3Oc4ccc(cc4F)F)CS(=O)(=O)C | BRD4 | 445.447 |
452 | 6KEF | X-RAY DIFFRACTION | 2019-07-04 | 2020-07-08 | D7X | 42.900002 | IC50 | nM | 6KEF | 1 | 2.444675449 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | D7X | N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide | Cc1cc(n2c1C(=O)NC=C2)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C | BRD4 | 409.467 |
455 | 6KEG | X-RAY DIFFRACTION | 2019-07-04 | 2020-07-08 | null | null | null | null | 6KEG | 1 | 2.232 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | D89 | 6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(ethylsulfonylmethyl)pyridin-3-yl]-8-methyl-4H-pyrrolo[1,2-a]pyrazin-1-one | CCS(=O)(=O)Cc1cc(c(nc1)Oc2ccc(cc2F)F)c3cc(c4n3CC=NC4=O)C | BRD4 | 459.474 |
456 | 6LIH | X-RAY DIFFRACTION | 2019-12-11 | 2020-12-16 | null | null | null | null | 6LIH | 1 | 1.62030541 | experimental | null | Escherichia coli 'BL21-Gold(DE3)pLysS AG | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | EDF | (3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one | CC1C(=O)N(c2ccc(cc2N1C(C)C)Nc3nccc(n3)c4ccccc4)C | BRD4 | 387.487 |
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