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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 510.5
BDBM50269849
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 16 hits in this display   
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
CREB-binding protein


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a 1.10n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a 1.30n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged P300 measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated human CBP expressed in HEK293 cells after overnight incubation by BRE...


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a 4.20E+3n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assa...


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
Chromatin remodeling regulator CECR2


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a 1.40E+4n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CECR2 measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 8


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from recombinant His-tagged BRD8 bromodomain-1 (unknown origin) measured after 10 mins by T...


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
Nucleosome-remodeling factor subunit BPTF


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from recombinant His-tagged BPTF (unknown origin) measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
Bromodomain adjacent to zinc finger domain protein 2B


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BAZ2B measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRPF1 measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from recombinant His-tagged human GCN5L2 measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged PCAF measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged TAF1 bromodomain-1 measured after 10 mins by TR-FRET assa...


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-2 measured after 10 mins by TR-FRET assa...


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from recombinant His-tagged TAF1 bromodomain-2 (unknown origin) measured after 10 mins by T...


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD9 measured after 10 mins by TR-FRET assay


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50269849
PNG
(CHEMBL4076748)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2C1CCOCC1)N1CCCc2cc(-c3cnn(C)c3)c(cc12)C(F)F
Show InChI InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
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n/an/an/an/a 14n/an/an/an/a



Genentech, Inc. , 1 DNA Way, South San Francisco, California 94080, United States.

Curated by ChEMBL


Assay Description
Inhibition of CBP in human MV-4-11 cells assessed as decrease in MYC expression incubated for 4 hrs measured by luminescence method


J Med Chem 60: 9162-9183 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00796
BindingDB Entry DOI: 10.7270/Q23F4S4V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)