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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 321.3
BDBM321443

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

Found 17 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
Chromatin remodeling regulator CECR2


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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n/an/a 170n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CECR2 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
Chromatin remodeling regulator CECR2


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CECR2 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated JQ1 analog from recombinant His-tagged BRD9 (unknown origin) incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated JQ1 analog from recombinant His-tagged BRD9 (unknown origin) incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1 [1504-1635]


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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US Patent
n/an/a 390n/an/an/an/an/an/a



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS, INC.

US Patent


Assay Description
His/Flag epitope tagged CECR2424-538 was cloned, expressed, and purified to homogeneity. CECR2 binding and inhibition was assessed by monitoring the ...


US Patent US10183009 (2019)


BindingDB Entry DOI: 10.7270/Q2125VRQ
More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged TAF1 isoform-2 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged TAF1 isoform-2 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged BRD4 bromodomain2 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged BRD4 bromodomain2 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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n/an/a 6.30E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged BRD4 bromodomain1 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged BRD4 bromodomain1 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated JQ1 analog from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated JQ1 analog from recombinant His-tagged BRPF1 (unknown origin) incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated JQ1 analog from recombinant His-tagged BRPF1 (unknown origin) incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated JQ1 analog from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged TAF1 isoform-1 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))
BDBM321443
PNG
(3-(6-allyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,...)
Show SMILES CN(C)C(=O)c1cccc(c1)-c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C19H19N3O2/c1-4-10-22-12-16(15-8-9-20-17(15)19(22)24)13-6-5-7-14(11-13)18(23)21(2)3/h4-9,11-12,20H,1,10H2,2-3H3
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged TAF1 isoform-1 (unknown origin) using biotinylated ligand incubated for 10 mins by TR-FRET assay


J Med Chem 59: 5391-402 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00264
BindingDB Entry DOI: 10.7270/Q2VQ3641
More data for this
Ligand-Target Pair