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PDB code 4J3I

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 9 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))
BDBM50103503
PNG
(CHEMBL2393130)
Show SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1
Show InChI InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
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n/an/a 610n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 BD2 (342 to 460 residues) at 30 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET...


Eur J Med Chem 121: 294-299 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.057
BindingDB Entry DOI: 10.7270/Q2K0766Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50103503
PNG
(CHEMBL2393130)
Show SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1
Show InChI InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
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n/an/a 645n/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))
BDBM50103503
PNG
(CHEMBL2393130)
Show SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1
Show InChI InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged BRD4 BD1 (49 to 170 residues) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 3...


Eur J Med Chem 121: 294-299 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.057
BindingDB Entry DOI: 10.7270/Q2K0766Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50103503
PNG
(CHEMBL2393130)
Show SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1
Show InChI InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
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n/an/an/a 1.10E+3n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 bromodomain 1 (unknown origin) by isothermal titration calorimetric analysis


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))
BDBM50103503
PNG
(CHEMBL2393130)
Show SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1
Show InChI InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
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n/an/an/a 140n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 bromodomain 2 (unknown origin) by isothermal titration calorimetric analysis


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))
BDBM50103503
PNG
(CHEMBL2393130)
Show SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1
Show InChI InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
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n/an/an/a 140n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human BRD4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry


J Med Chem 59: 1492-500 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01135
BindingDB Entry DOI: 10.7270/Q21V5GVF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50103503
PNG
(CHEMBL2393130)
Show SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1
Show InChI InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
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n/an/an/a 8.93E+3n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human BRD4 bromodomain 1 by isothermal titration calorimetry


J Med Chem 59: 1492-500 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01135
BindingDB Entry DOI: 10.7270/Q21V5GVF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50103503
PNG
(CHEMBL2393130)
Show SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1
Show InChI InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
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n/an/an/a 303n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human BRD4 bromodomain 2 by isothermal titration calorimetry


J Med Chem 59: 1492-500 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01135
BindingDB Entry DOI: 10.7270/Q21V5GVF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4

  (126/127 > 99%)
(Homo sapiens (Human))
BDBM50103503
PNG
(CHEMBL2393130)
Show SMILES COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1
Show InChI InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
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n/an/an/a 1.10E+3n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human BRD4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry


J Med Chem 59: 1492-500 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01135
BindingDB Entry DOI: 10.7270/Q21V5GVF
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