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BDBM50183448 CHEMBL3823478

SMILES: COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12

InChI Key: InChIKey=RBUYFHLQNPJMQM-UHFFFAOYSA-N

Data: 15 IC50  7 Kd  1 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 23 hits for monomerid = 50183448   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/an/a 0.75n/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Binding affinity to human BRD9 isoform 1 by BROMOScan analysis


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 7


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/an/a 0.300n/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Binding affinity to human BRD7 by BROMOScan analysis


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 7


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/a 117n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD7 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen ...


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD2-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScr...


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD4-BD2 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScr...


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScr...


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/a 5.13E+3n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of ACVR1 (unknown origin)


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/a 3.85E+3n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of TGFBR1 (unknown origin)


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Activin receptor type-2B


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of ACVR2B (unknown origin)


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Mus musculus)
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/an/an/a 275n/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of BRD9 in mouse RN2 cells assessed as decrease in cell proliferation by cell titer glow assay


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes in presence of NADPH using amodiaquine as substrate measured within 2.5 mins by LC-MS/MS analysis


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes in presence of NADPH using diclofenac as substrate measured within 2.5 mins by LC-MS/MS analysis


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes in presence of NADPH using mephenytoin as substrate measured within 2.5 mins by LC-MS/MS analysis


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes in presence of NADPH using midazolam as substrate measured within 2.5 mins by LC-MS/MS analysis


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes in presence of NADPH using dextromethorphan as substrate measured within 2.5 mins by LC-MS/MS analysis


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/a 19n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by Al...


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cat eye syndrome critical region protein 2


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/an/a 8.80n/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Binding affinity to human CECR2 expressed in Escherichia coli L21(DE3)-R3-pRARE2 cells by BROMOScan analysis


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Cat eye syndrome critical region protein 2


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/an/a 187n/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Binding affinity to human CECR2 expressed in Escherichia coli L21(DE3)-R3-pRARE2 cells by VP-ITC method


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human BRD4-BD1 by alpha assay


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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n/an/an/a>1.00E+4n/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Binding affinity to human BRD4 isoform long, bromodomain 1 by BROMOScan analysis


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a>2.00E+4n/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Binding affinity to human BRD4-BD1 expressed in Escherichia coli L21(DE3)-R3-pRARE2 cells by VP-ITC method


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 7


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 117n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human BRD7 measured after mins by AlphaScreen assay


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50183448
PNG
(CHEMBL3823478)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 15n/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Binding affinity to human BRD9 expressed in Escherichia coli L21(DE3)-R3-pRARE2 cells by VP-ITC method


J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)