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PDB code 3ZYU

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 20 hits Enzyme Inhibition Constant Data   
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

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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9n/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

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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9n/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)


BindingDB Entry DOI: 10.7270/Q28W3GWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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75n/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)


BindingDB Entry DOI: 10.7270/Q28W3GWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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75n/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

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/a 18n/an/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/a 18n/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)
BET bromodomain 4 (BRD4)

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/a 29.4n/an/an/an/a7.525



Dana-Farber Cancer Institute Inc



Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Nat Chem Biol 12: 1089-1096 (2016)


Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/a 32n/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

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/a 32n/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)


BindingDB Entry DOI: 10.7270/Q28W3GWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/a 100n/an/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/a 107n/an/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/a 130n/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

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/a 226n/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

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/a 226n/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)


BindingDB Entry DOI: 10.7270/Q28W3GWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/a 790n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q22V2JJD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/a 790n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of BRD4 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 26: 2937-2957 (2018)


BindingDB Entry DOI: 10.7270/Q2Z89FXZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/a 790n/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

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/a 794n/an/an/an/an/an/a



GlaxoSmithKline

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
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/an/a 53n/an/an/an/an/a



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
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C
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
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n/an/an/a 215n/an/an/an/an/a



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
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output