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Compile Data Set for Download or QSAR

Found 143 hits with Last Name = 'renaux' and Initial = 'jf'   
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 KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
PDB

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1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
PDB
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1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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1.40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
PDB

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1.40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain and PHD finger-containing protein 3


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
PDB

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100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234932
PNG
(CHEMBL4103402 | US10239861, Example 20)
Show SMILES CC(C)C[C@H]1C[C@H](CN(C)C1)Nc1cnn(C)c(=O)c1Cl |r|
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM311486
PNG
(CHEM-US-00192 | US10155764, Example 65B)
Show SMILES C[C@@H](Nc1nn(C)c(=O)c2cccnc12)[C@H](N(C)C)c1ccccc1 |r|
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n/an/a 19n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
PDB
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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n/an/a 60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234931
PNG
(CHEMBL4088595)
Show SMILES C[C@H](Nc1nn(C)c(=O)n(C)c1=O)[C@@H](N(C)C)c1ccc(cc1)S(=O)(=O)c1ccccc1 |r|
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n/an/a 70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234939
PNG
(CHEMBL4084253)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Cl |r|
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n/an/a 79n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234926
PNG
(CHEMBL4101945)
Show SMILES CN1CCc2c(C1)cccc2Nc1cnn(C)c(=O)c1Cl
PDB
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n/an/a 300n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234926
PNG
(CHEMBL4101945)
Show SMILES CN1CCc2c(C1)cccc2Nc1cnn(C)c(=O)c1Cl
PDB
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n/an/a 316n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234944
PNG
(CHEMBL4072538 | US10239861, Example 60)
Show SMILES CN1CCC[C@H](C1)Nc1cnn(C)c(=O)c1Cl |r|
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n/an/a 501n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234930
PNG
(CHEMBL4070058)
Show SMILES NCCCNCc1ccc(NCCCN)[n+]([O-])c1
PDB
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n/an/a 900n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234940
PNG
(CHEMBL4101756)
Show SMILES Cn1ncc(Nc2ccccc2CN)c(Cl)c1=O
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234943
PNG
(CHEMBL4099456 | US10239861, Example 3)
Show SMILES CN1CCCC(C1)Nc1cnn(C)c(=O)c1Cl
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n/an/a 1.26E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50234925
PNG
(CHEMBL4096572)
Show SMILES Cc1cccc(Nc2cnn(C)c(=O)c2Cl)c1
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n/an/a 1.26E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50398244
PNG
(CHEMBL609728)
Show SMILES Cc1ccc(NCCCN)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50234926
PNG
(CHEMBL4101945)
Show SMILES CN1CCc2c(C1)cccc2Nc1cnn(C)c(=O)c1Cl
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50234926
PNG
(CHEMBL4101945)
Show SMILES CN1CCc2c(C1)cccc2Nc1cnn(C)c(=O)c1Cl
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50234924
PNG
(CHEMBL4065579)
Show SMILES Cn1ncc(Nc2ccccc2)c(Cl)c1=O
PDB

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n/an/a 2.51E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234935
PNG
(CHEMBL4075248)
Show SMILES Cc1ccccc1CNc1cnn(C)c(=O)c1Cl
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n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234936
PNG
(CHEMBL4074202)
Show SMILES Cc1ccsc1CNc1cnn(C)c(=O)c1Cl
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n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234945
PNG
(CHEMBL4061142 | US10239861, Example 59)
Show SMILES CN1CCC[C@@H](C1)Nc1cnn(C)c(=O)c1Cl |r|
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n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234925
PNG
(CHEMBL4096572)
Show SMILES Cc1cccc(Nc2cnn(C)c(=O)c2Cl)c1
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n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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n/an/a 7.94E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234937
PNG
(CHEMBL4100959)
Show SMILES Cc1ncsc1CNc1cnn(C)c(=O)c1Cl
PDB
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n/an/a 7.94E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234927
PNG
(CHEMBL4096641)
Show SMILES CN1C[C@H](C[C@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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n/an/a 1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234924
PNG
(CHEMBL4065579)
Show SMILES Cn1ncc(Nc2ccccc2)c(Cl)c1=O
PDB
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n/an/a 1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234927
PNG
(CHEMBL4096641)
Show SMILES CN1C[C@H](C[C@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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n/an/a 1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234927
PNG
(CHEMBL4096641)
Show SMILES CN1C[C@H](C[C@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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n/an/a 1.26E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234934
PNG
(CHEMBL4095646)
Show SMILES Cn1ncc(NCc2ccccc2)c(Cl)c1=O
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n/an/a 1.26E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234933
PNG
(CHEMBL4085471)
Show SMILES Cn1ncc(NCc2ccc(F)cc2)c(Cl)c1=O
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n/an/a 1.58E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234929
PNG
(CHEMBL4091717)
Show SMILES CN1CCC(C1)Nc1cnn(C)c(=O)c1Cl
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n/an/a 1.58E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234928
PNG
(CHEMBL4063947 | US10239861, Example 2)
Show SMILES CN1CCC(CC1)Nc1cnn(C)c(=O)c1Cl
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n/an/a 1.58E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234942
PNG
(CHEMBL4093233)
Show SMILES CNc1cnn(C)c(=O)c1Cl
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n/an/a 2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234938
PNG
(CHEMBL4061691)
Show SMILES CN1C[C@H](C[C@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Cl |r|
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n/an/a 2.51E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50234927
PNG
(CHEMBL4096641)
Show SMILES CN1C[C@H](C[C@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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n/an/a 3.16E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50234939
PNG
(CHEMBL4084253)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Cl |r|
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n/an/a 3.16E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234941
PNG
(CHEMBL4071581)
Show SMILES CC(C)Nc1cnn(C)c(=O)c1Cl
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n/an/a 3.16E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234946
PNG
(CHEMBL4083019)
Show SMILES CN1C[C@@H](C[C@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Cl |r|
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n/an/a 3.98E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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n/an/a>5.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 by VG metabolism assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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n/an/a>5.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 by VR metabolism assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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n/an/a>5.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) coexpressed in Escherichia coli with human NADPH reductase using ethoxyresorufin as substrate after 10 mins by ...


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) coexpressed in Escherichia coli with human NADPH reductase using 7-methoxy-4-trifluoromethylcoumarin-3-acetic a...


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) coexpressed in Escherichia coli with human NADPH reductase using 3-butyryl-7-methoxycoumarin as substrate afte...


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) coexpressed in Escherichia coli with human NADPH reductase using 4-methylaminomethyl-7-methoyxycoumarin as subs...


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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n/an/a<5.01E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
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