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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
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Compile Data Set for Download or QSAR
Marvin 2D Structure
The following exact ligands are found in BindingDB
Wt: 440.4
BDBM50555460
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
(change energy unit to
kcal/mol
)
Found
25
hits in this display
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Histone deacetylase 1
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
0.850
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Histone deacetylase 1
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 end residues) expressed in baculovirus infected Sf9 cells usin...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Polyamine deacetylase HDAC10
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1.70
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of N-terminal FLAG-tagged human HDAC10 (2 to 631 residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC substrate 3 ...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
2
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 end residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residue...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Histone deacetylase 2
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of HDAC2 (unknown origin) using fluorogenic HDAC substrate 3 incubated for 30 mins by fluorescence based assay
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Histone deacetylase 6
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
4.60
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using fluorogenic HDAC substrate 3 measured a...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Histone deacetylase 8
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
184
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 cells using fluorogenic HDAC class2a as...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
196
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubat...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
198
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human PI3Kalpha incubated for 1 hr by ADP-Glo kinase assay
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
301
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human PI3Kdelta incubated for 1 hr by ADP-Glo kinase assay
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
374
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human mTOR
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
793
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human PI3Kgamma incubated for 1 hr by ADP-Glo kinase assay
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>1.00E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of PI3K2beta (unknown origin) incubated for 1 hr by ADP-Glo kinase assay
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1.66E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human PI3Kbeta incubated for 1 hr by ADP-Glo kinase assay
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human PI4kbeta incubated for 1 hr by ADP-Glo kinase assay
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase catalytic subunit type 3
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human PIK3C3 incubated for 1 hr by ADP-Glo kinase assay
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human DNA-PK
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human PI3K2alpha incubated for 1 hr by ADP-Glo kinase assay
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Cytochrome P450 3A4
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of CYP3A4 in human liver microsomes in presence of IPA as substrate
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Histone deacetylase 9
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066 residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC class2a as ...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Histone deacetylase 7
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC class2a as s...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Histone deacetylase 5
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of HDAC5 (unknown origin) using fluorogenic HDAC class2a as substrate measured after 30 mins by fluorescence based assay
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Histone deacetylase 4
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human N-terminal GST-tagged and C-terminal His-tagged HDAC4 (627 to 1084 end residues) expressed in baculovirus infected Sf...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Histone deacetylase 11
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>1.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human full length HDAC11 expressed in baculovirus infected Sf9 cells using fluorogenic HDAC class2a as substrate measured after 30 mins...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human))
BDBM50555460
(CHEMBL4785064)
Show SMILES
Nc1ccc(cn1)-c1nc(N2CCOCC2)c2ncn(CCCCCCC(=O)NO)c2n1
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>1.00E+5
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human ERG by fluorescence polarization assay
Citation and Details
Article DOI:
10.1021/acs.jmedchem.7b01465
BindingDB Entry DOI:
10.7270/Q2765K0S
More data for this
Ligand-Target Pair