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PubMed code 22924434

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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))
BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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Article
PubMed
n/an/a 77n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of H4(1-21)KAc5,8,12,16 peptide from BRD4 isoform 1 bead based amplified luminescent proximity homogeneous assay


J Med Chem 55: 9393-413 (2012)


Article DOI: 10.1021/jm300915b
BindingDB Entry DOI: 10.7270/Q25B03NC
More data for this
Ligand-Target Pair
Histone acetyltransferase 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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Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of biotinylated Tat-KAc50 peptide binding to PCAF


J Med Chem 55: 9393-413 (2012)


Article DOI: 10.1021/jm300915b
BindingDB Entry DOI: 10.7270/Q25B03NC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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PubMed
n/an/an/a 49n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to BRD4 isoform 1


J Med Chem 55: 9393-413 (2012)


Article DOI: 10.1021/jm300915b
BindingDB Entry DOI: 10.7270/Q25B03NC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50365462
PNG
(CHEMBL1738777)
Show SMILES Cn1c2ccccc2n(CCSc2nc3ccccc3[nH]2)c1=S
Show InChI InChI=1S/C17H16N4S2/c1-20-14-8-4-5-9-15(14)21(17(20)22)10-11-23-16-18-12-6-2-3-7-13(12)19-16/h2-9H,10-11H2,1H3,(H,18,19)
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n/an/an/a 2.80E+4n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to BRD2 isoform 1 by SPR


J Med Chem 55: 9393-413 (2012)


Article DOI: 10.1021/jm300915b
BindingDB Entry DOI: 10.7270/Q25B03NC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%