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Compile Data Set for Download or QSAR

Found 57 hits Enz. Inhib. hit(s) with Target = 'Bromodomain-containing protein 4' and Ligand = 'BDBM50365463'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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23n/an/an/an/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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32n/an/an/an/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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39n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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40n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 ...


J Med Chem 59: 7801-17 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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46n/an/an/an/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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50n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 1 (44 to 460 residues) N140A mutant (unknown origin) incubated for 1 ...


J Med Chem 59: 7801-17 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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50n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores...


J Med Chem 59: 7801-17 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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66n/an/an/an/an/an/an/an/a



University of Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111633
BindingDB Entry DOI: 10.7270/Q2MK6H84
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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74n/an/an/an/an/an/an/an/a



University of Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111633
BindingDB Entry DOI: 10.7270/Q2MK6H84
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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94n/an/an/an/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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163n/an/an/an/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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200n/an/an/an/an/an/an/an/a



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 bromodomain1 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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Zenith Epigenetics

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged BRD4 (BD2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen ...


J Med Chem 61: 8202-8211 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00666
BindingDB Entry DOI: 10.7270/Q2F76G6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 30n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human N-terminal His6-tagged BRD4 (2 to 1362 residues) expressed in baculovirus infected insect cells using his...


Eur J Med Chem 163: 281-294 (2019)


Article DOI: 10.1016/j.ejmech.2018.11.018
BindingDB Entry DOI: 10.7270/Q2R214P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 33n/an/an/an/an/an/a


TBA

Assay Description
Displacement of tetra-acetylated Histone H4 peptide from BRD4 (unknown origin) incubated for 1 hr by FRET analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00960
BindingDB Entry DOI: 10.7270/Q29W0K46
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged BRD4 bromodomain 2 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by FRET assay


J Med Chem 59: 1565-79 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01511
BindingDB Entry DOI: 10.7270/Q2N87CPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by FRET assay


J Med Chem 59: 1565-79 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01511
BindingDB Entry DOI: 10.7270/Q2N87CPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 36.1n/an/an/an/an/an/a



Japan Science and Technology Agency

Curated by ChEMBL


Assay Description
Displacement of acetylated histone peptide from BRD4-BD1,2 by FRET assay


Bioorg Med Chem 20: 1887-92 (2012)


Article DOI: 10.1016/j.bmc.2012.01.018
BindingDB Entry DOI: 10.7270/Q2TX3FTN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 36.1n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of tetra-acetylated H4 peptide from human Brd4 bromodomain BD12 after 1 hr by FRET analysis


J Med Chem 54: 3827-38 (2011)


Article DOI: 10.1021/jm200108t
BindingDB Entry DOI: 10.7270/Q2GB2541
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Zenith Epigenetics

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged BRD4 (BD1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen ...


J Med Chem 61: 8202-8211 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00666
BindingDB Entry DOI: 10.7270/Q2F76G6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Zenith Epigenetics

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged BRD4 (BD1/BD2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-scr...


J Med Chem 61: 8202-8211 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00666
BindingDB Entry DOI: 10.7270/Q2F76G6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 61n/an/an/an/an/an/a



Bio-Organic Science Division, Korea Research Institute of Chemical Technology, PO Box 107, Daejeon 34114, Republic of Korea; Medicinal Chemistry& Pharmacology, Korea University of Science& Te

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 BD1 (unknown origin)


Bioorg Med Chem Lett 27: 4606-4613 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.025
BindingDB Entry DOI: 10.7270/Q20R9RWC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Celgene Quanticel Research

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured afte...


Bioorg Med Chem Lett 28: 1811-1816 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.016
BindingDB Entry DOI: 10.7270/Q20Z75WN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 78n/an/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 93n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence ani...


Eur J Med Chem 150: 156-175 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.070
BindingDB Entry DOI: 10.7270/Q2J105RV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 98n/an/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 by FRET assay


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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 126n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01102
BindingDB Entry DOI: 10.7270/Q2QN6BWR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 126n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01102
BindingDB Entry DOI: 10.7270/Q2QN6BWR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 132n/an/an/an/an/an/a



Celgene Quanticel Research

Curated by ChEMBL


Assay Description
Inhibition of BRD4-BD1 in human Raji cells assessed as downregulation of MYC gene expression by PCR method


Bioorg Med Chem Lett 28: 1811-1816 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.016
BindingDB Entry DOI: 10.7270/Q20Z75WN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 145n/an/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 156n/an/an/an/an/an/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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGS...


J Med Chem 55: 587-96 (2012)


Article DOI: 10.1021/jm201283q
BindingDB Entry DOI: 10.7270/Q22R3SSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in da...


Eur J Med Chem 137: 176-195 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.049
BindingDB Entry DOI: 10.7270/Q2X069J5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 316n/an/an/an/an/an/a


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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Esche...


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115601
BindingDB Entry DOI: 10.7270/Q2DJ5K6G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 590n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD4-BD1 (unknown origin) by TR-FRET assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116015
BindingDB Entry DOI: 10.7270/Q2TF021T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 630n/an/an/an/an/an/a



Bienta/Enamine Ltd.

Curated by ChEMBL


Assay Description
Inhibition of BRD4 (unknown origin)


Bioorg Med Chem 26: 3399-3405 (2018)


Article DOI: 10.1016/j.bmc.2018.05.010
BindingDB Entry DOI: 10.7270/Q2H70J9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 630n/an/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 631n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BRD4 bromodomain-1 (unknown origin) by FRET assay


Eur J Med Chem 152: 542-559 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.034
BindingDB Entry DOI: 10.7270/Q21N83PQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 631n/an/an/an/an/an/a


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
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 631n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding Assay


J Med Chem 56: 7501-15 (2013)


Article DOI: 10.1021/jm401088k
BindingDB Entry DOI: 10.7270/Q2SX6FN7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 740n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged BRD4 expressed in Escherichia coli after 60 mins by fluorescence anisotropy assay


J Med Chem 55: 587-96 (2012)


Article DOI: 10.1021/jm201283q
BindingDB Entry DOI: 10.7270/Q22R3SSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/an/an/a 440n/an/an/an/a


TBA

Assay Description
Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced TNFalpha secretion preincubated for 1 hr followed by LPS-stimulation and measur...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116015
BindingDB Entry DOI: 10.7270/Q2TF021T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/an/a 41n/an/an/an/an/a


TBA

Assay Description
Binding affinity to human partial length BRD4-BD1 (N44 to E168 residues) expressed in bacterial expression system by BROMOscan method


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116015
BindingDB Entry DOI: 10.7270/Q2TF021T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/an/a 19n/an/an/an/an/a


TBA

Assay Description
Binding affinity to human partial length BRD4-BD2 (K333 to E460 residues) expressed in bacterial expression system by BROMOscan method


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116015
BindingDB Entry DOI: 10.7270/Q2TF021T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/an/a 55.2n/an/an/an/an/a



Japan Science and Technology Agency

Curated by ChEMBL


Assay Description
Binding affinity to BRD4-BD1,2 by isothermal titration calorimetry


Bioorg Med Chem 20: 1887-92 (2012)


Article DOI: 10.1016/j.bmc.2012.01.018
BindingDB Entry DOI: 10.7270/Q2TX3FTN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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