Compile Data Set for Download or QSAR
Found 9 Enz. Inhib. hit(s) for PDB: 2YEL
TargetBromodomain-containing protein 4(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50365264(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
Affinity DataIC50: 15.5nMAssay Description:Displacement of tetra-acetylated H4 peptide from human Brd4 bromodomain BD12 after 1 hr by FRET analysisMore data for this Ligand-Target Pair
TargetBromodomain-containing protein 4(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50365264(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
Affinity DataIC50: 15.5nMAssay Description:Displacement of acetylated histone peptide from BRD4-BD1,2 by FRET assayMore data for this Ligand-Target Pair
TargetBromodomain-containing protein 4(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50365264(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
Affinity DataIC50: 140nMAssay Description:Inhibition of His6-tagged BRD4-BD12 expressed in Escherichia coli assessed as inhibition of binding to SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHGSGS...More data for this Ligand-Target Pair
TargetBromodomain-containing protein 4(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50365264(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
Affinity DataIC50: 470nMAssay Description:Inhibition of His6-tagged BRD4 expressed in Escherichia coli after 60 mins by fluorescence anisotropy assayMore data for this Ligand-Target Pair
TargetBromodomain-containing protein 4(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50365264(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
Affinity DataIC50: 501nMAssay Description:Binding affinity to His6-tagged BRD4 (unknown origin) after 60 mins by fluorescence anisotropy binding AssayMore data for this Ligand-Target Pair
TargetBromodomain-containing protein 4(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50365264(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
Affinity DataKd:  24nMAssay Description:Binding affinity to His6-tagged BRD4 expressed in Escherichia coli by isothermal colorimetric analysisMore data for this Ligand-Target Pair
TargetBromodomain-containing protein 4(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50365264(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
Affinity DataKd:  19nMAssay Description:Binding affinity to N-terminal portion of human Brd4 containing bromodomain BD12 expressed in Escherichia coli by isothermal titration calorimetric a...More data for this Ligand-Target Pair
TargetBromodomain-containing protein 4(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50365264(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
Affinity DataKd:  19nMAssay Description:Binding affinity to BRD4 by isothermal titration calorimetryMore data for this Ligand-Target Pair
TargetBromodomain-containing protein 4(Homo sapiens (Human))
GlaxoSmithKline

Curated by ChEMBL
LigandPNGBDBM50365264(CHEMBL1738926)
Show SMILES Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c3ccccc3)c3ccccc3-n12
Show InChI InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
Affinity DataKd:  52.5nMAssay Description:Binding affinity to BRD4-BD1,2 by isothermal titration calorimetryMore data for this Ligand-Target Pair