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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Bromodomain-containing protein 4' and Ligand = 'BDBM50210164'   
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))
BDBM50210164
PNG
(CHEMBL2132936)
Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
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n/an/a 12n/an/an/an/an/an/a



Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinyla...


ACS Med Chem Lett 8: 1298-1303 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00389
BindingDB Entry DOI: 10.7270/Q2JQ13K2
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50210164
PNG
(CHEMBL2132936)
Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
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n/an/a 25n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of [3H]-Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes


Citation and Details

Article DOI: 10.1038/nature09504
BindingDB Entry DOI: 10.7270/Q2R78JST
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50210164
PNG
(CHEMBL2132936)
Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
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n/an/a 26n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BRD4 bromodomain-1 (342 to 460 residues) expressed in Escherichia coli expression system after 120 mins by TR-FRET as...


J Med Chem 60: 9990-10012 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00275
BindingDB Entry DOI: 10.7270/Q2M32Z68
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50210164
PNG
(CHEMBL2132936)
Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
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n/an/a 28n/an/an/an/an/an/a



Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinyla...


ACS Med Chem Lett 8: 1298-1303 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00389
BindingDB Entry DOI: 10.7270/Q2JQ13K2
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50210164
PNG
(CHEMBL2132936)
Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
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n/an/a 35n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human BRD4 bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50210164
PNG
(CHEMBL2132936)
Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
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n/an/a 68n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00135
BindingDB Entry DOI: 10.7270/Q2X06C52
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50210164
PNG
(CHEMBL2132936)
Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
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n/an/a 73n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incu...


J Med Chem 60: 9990-10012 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00275
BindingDB Entry DOI: 10.7270/Q2M32Z68
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50210164
PNG
(CHEMBL2132936)
Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
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n/an/a 76n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BRD4 bromodomain-1 (49 to 170 residues) expressed in Escherichia coli expression system after 120 mins by TR-FRET ass...


J Med Chem 60: 9990-10012 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00275
BindingDB Entry DOI: 10.7270/Q2M32Z68
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50210164
PNG
(CHEMBL2132936)
Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
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n/an/a 77n/an/an/an/an/an/a



Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of binding of a tetra-acetylated histone H4 peptide to His-tagged human BRD4(D1) expressed in bacteria


ACS Med Chem Lett 8: 1298-1303 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00389
BindingDB Entry DOI: 10.7270/Q2JQ13K2
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50210164
PNG
(CHEMBL2132936)
Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
PDB

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n/an/a 103n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00135
BindingDB Entry DOI: 10.7270/Q2X06C52
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50210164
PNG
(CHEMBL2132936)
Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
PDB

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n/an/a 118n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00135
BindingDB Entry DOI: 10.7270/Q2X06C52
More data for this
Ligand-Target Pair