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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for assayid = 5 entry = 50049128   
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
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
Show InChI InChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234939
PNG
(CHEMBL4084253)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Cl |r|
Show InChI InChI=1S/C17H21ClN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1
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n/an/a 79n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234926
PNG
(CHEMBL4101945)
Show SMILES CN1CCc2c(C1)cccc2Nc1cnn(C)c(=O)c1Cl
Show InChI InChI=1S/C15H17ClN4O/c1-19-7-6-11-10(9-19)4-3-5-12(11)18-13-8-17-20(2)15(21)14(13)16/h3-5,8,18H,6-7,9H2,1-2H3
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n/an/a 300n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234926
PNG
(CHEMBL4101945)
Show SMILES CN1CCc2c(C1)cccc2Nc1cnn(C)c(=O)c1Cl
Show InChI InChI=1S/C15H17ClN4O/c1-19-7-6-11-10(9-19)4-3-5-12(11)18-13-8-17-20(2)15(21)14(13)16/h3-5,8,18H,6-7,9H2,1-2H3
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n/an/a 316n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234944
PNG
(CHEMBL4072538 | US10239861, Example 60)
Show SMILES CN1CCC[C@H](C1)Nc1cnn(C)c(=O)c1Cl |r|
Show InChI InChI=1S/C11H17ClN4O/c1-15-5-3-4-8(7-15)14-9-6-13-16(2)11(17)10(9)12/h6,8,14H,3-5,7H2,1-2H3/t8-/m1/s1
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n/an/a 501n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234940
PNG
(CHEMBL4101756)
Show SMILES Cn1ncc(Nc2ccccc2CN)c(Cl)c1=O
Show InChI InChI=1S/C12H13ClN4O/c1-17-12(18)11(13)10(7-15-17)16-9-5-3-2-4-8(9)6-14/h2-5,7,16H,6,14H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234943
PNG
(CHEMBL4099456 | US10239861, Example 3)
Show SMILES CN1CCCC(C1)Nc1cnn(C)c(=O)c1Cl
Show InChI InChI=1S/C11H17ClN4O/c1-15-5-3-4-8(7-15)14-9-6-13-16(2)11(17)10(9)12/h6,8,14H,3-5,7H2,1-2H3
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n/an/a 1.26E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234936
PNG
(CHEMBL4074202)
Show SMILES Cc1ccsc1CNc1cnn(C)c(=O)c1Cl
Show InChI InChI=1S/C11H12ClN3OS/c1-7-3-4-17-9(7)6-13-8-5-14-15(2)11(16)10(8)12/h3-5,13H,6H2,1-2H3
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n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234925
PNG
(CHEMBL4096572)
Show SMILES Cc1cccc(Nc2cnn(C)c(=O)c2Cl)c1
Show InChI InChI=1S/C12H12ClN3O/c1-8-4-3-5-9(6-8)15-10-7-14-16(2)12(17)11(10)13/h3-7,15H,1-2H3
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n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234945
PNG
(CHEMBL4061142 | US10239861, Example 59)
Show SMILES CN1CCC[C@@H](C1)Nc1cnn(C)c(=O)c1Cl |r|
Show InChI InChI=1S/C11H17ClN4O/c1-15-5-3-4-8(7-15)14-9-6-13-16(2)11(17)10(9)12/h6,8,14H,3-5,7H2,1-2H3/t8-/m0/s1
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n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234935
PNG
(CHEMBL4075248)
Show SMILES Cc1ccccc1CNc1cnn(C)c(=O)c1Cl
Show InChI InChI=1S/C13H14ClN3O/c1-9-5-3-4-6-10(9)7-15-11-8-16-17(2)13(18)12(11)14/h3-6,8,15H,7H2,1-2H3
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n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234937
PNG
(CHEMBL4100959)
Show SMILES Cc1ncsc1CNc1cnn(C)c(=O)c1Cl
Show InChI InChI=1S/C10H11ClN4OS/c1-6-8(17-5-13-6)4-12-7-3-14-15(2)10(16)9(7)11/h3,5,12H,4H2,1-2H3
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n/an/a 7.94E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234924
PNG
(CHEMBL4065579)
Show SMILES Cn1ncc(Nc2ccccc2)c(Cl)c1=O
Show InChI InChI=1S/C11H10ClN3O/c1-15-11(16)10(12)9(7-13-15)14-8-5-3-2-4-6-8/h2-7,14H,1H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234934
PNG
(CHEMBL4095646)
Show SMILES Cn1ncc(NCc2ccccc2)c(Cl)c1=O
Show InChI InChI=1S/C12H12ClN3O/c1-16-12(17)11(13)10(8-15-16)14-7-9-5-3-2-4-6-9/h2-6,8,14H,7H2,1H3
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n/an/a 1.26E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234927
PNG
(CHEMBL4096641)
Show SMILES CN1C[C@H](C[C@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
Show InChI InChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m1/s1
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n/an/a 1.26E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234933
PNG
(CHEMBL4085471)
Show SMILES Cn1ncc(NCc2ccc(F)cc2)c(Cl)c1=O
Show InChI InChI=1S/C12H11ClFN3O/c1-17-12(18)11(13)10(7-16-17)15-6-8-2-4-9(14)5-3-8/h2-5,7,15H,6H2,1H3
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n/an/a 1.58E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234929
PNG
(CHEMBL4091717)
Show SMILES CN1CCC(C1)Nc1cnn(C)c(=O)c1Cl
Show InChI InChI=1S/C10H15ClN4O/c1-14-4-3-7(6-14)13-8-5-12-15(2)10(16)9(8)11/h5,7,13H,3-4,6H2,1-2H3
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n/an/a 1.58E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234928
PNG
(CHEMBL4063947 | US10239861, Example 2)
Show SMILES CN1CCC(CC1)Nc1cnn(C)c(=O)c1Cl
Show InChI InChI=1S/C11H17ClN4O/c1-15-5-3-8(4-6-15)14-9-7-13-16(2)11(17)10(9)12/h7-8,14H,3-6H2,1-2H3
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n/an/a 1.58E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234942
PNG
(CHEMBL4093233)
Show SMILES CNc1cnn(C)c(=O)c1Cl
Show InChI InChI=1S/C6H8ClN3O/c1-8-4-3-9-10(2)6(11)5(4)7/h3,8H,1-2H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234938
PNG
(CHEMBL4061691)
Show SMILES CN1C[C@H](C[C@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Cl |r|
Show InChI InChI=1S/C17H21ClN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m1/s1
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n/an/a 2.51E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234941
PNG
(CHEMBL4071581)
Show SMILES CC(C)Nc1cnn(C)c(=O)c1Cl
Show InChI InChI=1S/C8H12ClN3O/c1-5(2)11-6-4-10-12(3)8(13)7(6)9/h4-5,11H,1-3H3
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n/an/a 3.16E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50234946
PNG
(CHEMBL4083019)
Show SMILES CN1C[C@@H](C[C@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Cl |r|
Show InChI InChI=1S/C17H21ClN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14-/m1/s1
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n/an/a 3.98E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay


J Med Chem 60: 695-709 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01566
BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair