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PDB code 5LVR

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits 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
Histone acetyltransferase KAT2A/KAT2B

  (117/117 = 100%)
(Homo sapiens (Human))
BDBM152260
PNG
(US8993552, 1F4 Compound 44)
Show SMILES Cc1nn(nc1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
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n/an/an/a 1.08E+6n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE3)-R3 using 3% DMSO by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT2A/KAT2B

  (117/117 = 100%)
(Homo sapiens (Human))
BDBM152260
PNG
(US8993552, 1F4 Compound 44)
Show SMILES Cc1nn(nc1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
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n/an/an/a 2.50E+5n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE3)-R3 using methanol by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT2A/KAT2B

  (117/117 = 100%)
(Homo sapiens (Human))
BDBM152260
PNG
(US8993552, 1F4 Compound 44)
Show SMILES Cc1nn(nc1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
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n/an/an/a 2.50E+5n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of biotinylated small molecule ligand from His/FLAG-tagged PCAF bromodomain (719 to 832 residues) (unknown origin) after 15 mins by Alph...


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 KAT2A/KAT2B

  (117/117 = 100%)
(Homo sapiens (Human))
BDBM152260
PNG
(US8993552, 1F4 Compound 44)
Show SMILES Cc1nn(nc1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
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n/an/an/a 3.60E+5n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE3)-R3 using 0.5% DMSO by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT2A/KAT2B

  (117/117 = 100%)
(Homo sapiens (Human))
BDBM152260
PNG
(US8993552, 1F4 Compound 44)
Show SMILES Cc1nn(nc1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
PDB
MMDB

NCI pathway
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UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem
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PubMed
n/an/an/a 6.60E+5n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE3)-R3 using 1% DMSO by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output