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BDBM285034 4-(5-ethylsulfonyl-2-methoxyphenyl)-2- methyl-6-(1-methylpyrazol-4-yl)isoquinolin- 1-one::US10023592, Example 79

SMILES: CCS(=O)(=O)c1ccc(OC)c(c1)-c1cn(C)c(=O)c2ccc(cc12)-c1cnn(C)c1

InChI Key: InChIKey=VFQXMHYHBXHDCR-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 285034   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM285034
PNG
(4-(5-ethylsulfonyl-2-methoxyphenyl)-2- methyl-6-(1...)
Show SMILES CCS(=O)(=O)c1ccc(OC)c(c1)-c1cn(C)c(=O)c2ccc(cc12)-c1cnn(C)c1
Show InChI InChI=1S/C23H23N3O4S/c1-5-31(28,29)17-7-9-22(30-4)20(11-17)21-14-25(2)23(27)18-8-6-15(10-19(18)21)16-12-24-26(3)13-16/h6-14H,5H2,1-4H3
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US Patent
n/an/a<500n/an/an/an/a7.3n/a



Celgene Quanticel Research Inc

US Patent


Assay Description
Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expr...


US Patent US10023592 (2018)


BindingDB Entry DOI: 10.7270/Q2668G7H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM285034
PNG
(4-(5-ethylsulfonyl-2-methoxyphenyl)-2- methyl-6-(1...)
Show SMILES CCS(=O)(=O)c1ccc(OC)c(c1)-c1cn(C)c(=O)c2ccc(cc12)-c1cnn(C)c1
Show InChI InChI=1S/C23H23N3O4S/c1-5-31(28,29)17-7-9-22(30-4)20(11-17)21-14-25(2)23(27)18-8-6-15(10-19(18)21)16-12-24-26(3)13-16/h6-14H,5H2,1-4H3
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Article
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n/an/a 15n/an/an/an/an/an/a



Celgene Quanticel Research

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured afte...


Bioorg Med Chem Lett 28: 1811-1816 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.016
BindingDB Entry DOI: 10.7270/Q20Z75WN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM285034
PNG
(4-(5-ethylsulfonyl-2-methoxyphenyl)-2- methyl-6-(1...)
Show SMILES CCS(=O)(=O)c1ccc(OC)c(c1)-c1cn(C)c(=O)c2ccc(cc12)-c1cnn(C)c1
Show InChI InChI=1S/C23H23N3O4S/c1-5-31(28,29)17-7-9-22(30-4)20(11-17)21-14-25(2)23(27)18-8-6-15(10-19(18)21)16-12-24-26(3)13-16/h6-14H,5H2,1-4H3
PDB

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PC cid
PC sid
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PDB
Article
PubMed
n/an/a 65n/an/an/an/an/an/a



Celgene Quanticel Research

Curated by ChEMBL


Assay Description
Inhibition of BRD4-BD1 in human Raji cells assessed as downregulation of MYC gene expression by PCR method


Bioorg Med Chem Lett 28: 1811-1816 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.016
BindingDB Entry DOI: 10.7270/Q20Z75WN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)