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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Bromodomain-containing protein 4' and Ligand = 'BDBM297146'   
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))
BDBM297146
PNG
(2-{3-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)C(C)(C)O |r|
Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD4 (unknown origin)


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128376
BindingDB Entry DOI: 10.7270/Q2KS6WD7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM297146
PNG
(2-{3-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)C(C)(C)O |r|
Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM297146
PNG
(2-{3-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)C(C)(C)O |r|
Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00625
BindingDB Entry DOI: 10.7270/Q2HT2T7C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM297146
PNG
(2-{3-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)C(C)(C)O |r|
Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00219
BindingDB Entry DOI: 10.7270/Q20R9TDX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM297146
PNG
(2-{3-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ccc21)C(C)(C)O |r|
Show InChI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1
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US Patent
n/an/a<5n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
All assay components were dissolved in buffer composition 20 mM Hepes pH 7.5, 150 mM NaCl, 5 mM DTT, 0.005% Tween 20, and 100 ug/ml BSA for BRD4 (1-4...


US Patent US10112941 (2018)


BindingDB Entry DOI: 10.7270/Q28917XK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)