Found 29 hits Enz. Inhib. hit(s) with Target = 'Bromodomain-containing protein 4' and Ligand = 'BDBM50380682' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Michigan
Curated by ChEMBL
| Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl... |
J Med Chem 58: 4927-39 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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University of Michigan
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE... |
J Med Chem 60: 3887-3901 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after... |
Bioorg Med Chem 27: 457-469 (2019)
Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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University of Michigan
Curated by ChEMBL
| Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by f... |
J Med Chem 58: 4927-39 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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University of Michigan
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D... |
J Med Chem 60: 3887-3901 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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Gilead Sciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Cy5-linked JQ1 probe binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTR... |
Bioorg Med Chem 27: 457-469 (2019)
Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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Constellation Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA |
ACS Med Chem Lett 4: 835-40 (2013)
Article DOI: 10.1021/ml4001485
BindingDB Entry DOI: 10.7270/Q2DV1MB8 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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TBA
| Assay Description
Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLI... |
Citation and Details
Article DOI: 10.1021/ml500411h
BindingDB Entry DOI: 10.7270/Q2DV1PK7 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Inhibition of BRD4 bromodomain 1 (unknown origin) |
J Med Chem 59: 1271-98 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01514
BindingDB Entry DOI: 10.7270/Q2X92D6H |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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TBA
| Assay Description
Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in E... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00855
BindingDB Entry DOI: 10.7270/Q23T9N20 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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GSK
Curated by ChEMBL
| Assay Description
Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escher... |
J Med Chem 63: 9020-9044 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00566
BindingDB Entry DOI: 10.7270/Q2348Q0N |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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University of Michigan
Curated by ChEMBL
| Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fl... |
J Med Chem 58: 4927-39 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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University of Michigan
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE... |
J Med Chem 60: 3887-3901 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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TBA
| Assay Description
Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by ... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00614
BindingDB Entry DOI: 10.7270/Q27D2ZVG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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Shanghai Institute of Materia Medica
Curated by ChEMBL
| Assay Description
Inhibition of BRD4(1) (unknown origin) incubated for 4 hrs by (+)-JQ1 fluorescent ligand based fluorescence anisotrophy |
J Med Chem 58: 1281-97 (2015)
Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay |
Bioorg Med Chem 23: 953-9 (2015)
Article DOI: 10.1016/j.bmc.2015.01.022
BindingDB Entry DOI: 10.7270/Q26Q201X |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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Constellation Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs |
ACS Med Chem Lett 4: 835-40 (2013)
Article DOI: 10.1021/ml4001485
BindingDB Entry DOI: 10.7270/Q2DV1MB8 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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TBA
| Assay Description
Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00855
BindingDB Entry DOI: 10.7270/Q23T9N20 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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University of Michigan
Curated by ChEMBL
| Assay Description
Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 D... |
J Med Chem 60: 3887-3901 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00193
BindingDB Entry DOI: 10.7270/Q28W3GWN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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University of Michigan
Curated by ChEMBL
| Assay Description
Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by f... |
J Med Chem 58: 4927-39 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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TBA
| Assay Description
Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FR... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00614
BindingDB Entry DOI: 10.7270/Q27D2ZVG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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GSK
Curated by ChEMBL
| Assay Description
Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escheri... |
J Med Chem 63: 9020-9044 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00566
BindingDB Entry DOI: 10.7270/Q2348Q0N |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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University of Oxford
Curated by ChEMBL
| Assay Description
Inhibition of BRD4 (unknown origin) by fluorescence polarization assay |
Bioorg Med Chem 26: 2937-2957 (2018)
Article DOI: 10.1016/j.bmc.2018.05.003
BindingDB Entry DOI: 10.7270/Q2Z89FXZ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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Shanghai Institute of Materia Medica
Curated by ChEMBL
| Assay Description
Inhibition of BRD4 (unknown origin) by fluorescence anisotrophy |
J Med Chem 58: 1281-97 (2015)
Article DOI: 10.1021/jm501504k
BindingDB Entry DOI: 10.7270/Q2P270TX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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Sichuan University and Collaborative Innovation Center
Curated by ChEMBL
| Assay Description
Inhibition of BRD4 (unknown origin) by fluorescence anisotropy ligand displacement assay |
Bioorg Med Chem Lett 27: 4051-4055 (2017)
Article DOI: 10.1016/j.bmcl.2017.07.054
BindingDB Entry DOI: 10.7270/Q22V2JJD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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GlaxoSmithKline R&D
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis |
Bioorg Med Chem Lett 22: 2968-72 (2012)
Article DOI: 10.1016/j.bmcl.2012.02.041
BindingDB Entry DOI: 10.7270/Q2JS9RKN |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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TBA
| Assay Description
Inhibition of BRD4 in human whole blood assessed as reduction in LPS-induced IL-6 secretion preincubated for 30 mins followed by LPS stimulation and ... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00855
BindingDB Entry DOI: 10.7270/Q23T9N20 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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University of Michigan
Curated by ChEMBL
| Assay Description
Binding affinity to biotinylated BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells by bio-layer interferomet... |
J Med Chem 58: 4927-39 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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University of Michigan
Curated by ChEMBL
| Assay Description
Binding affinity to biotinylated BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells by bio-layer interferometr... |
J Med Chem 58: 4927-39 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00613
BindingDB Entry DOI: 10.7270/Q2XD13FK |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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