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Target
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IC50
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Compile Data Set for Download or QSAR
Marvin 2D Structure
The following exact ligands are found in BindingDB
Wt: 567.6
BDBM50552697
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
(change energy unit to
kcal/mol
)
Found
5
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
Mitogen-activated protein kinase kinase kinase kinase 1
(Homo sapiens (Human))
BDBM50552697
(CHEMBL4780798)
Show SMILES
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(no4)C45CCN(CC4)CC5)c(N[C@H](CO)c4ccccc4)n3)cc12 |r|
Show InChI
PDB
NCI pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
0.280
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFAR...
Citation and Details
Article DOI:
10.1021/acsmedchemlett.0c00660
BindingDB Entry DOI:
10.7270/Q2DN48N7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 3
(Homo sapiens (Human))
BDBM50552697
(CHEMBL4780798)
Show SMILES
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(no4)C45CCN(CC4)CC5)c(N[C@H](CO)c4ccccc4)n3)cc12 |r|
Show InChI
PDB
NCI pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
0.460
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of GLK (unknown origin)
Citation and Details
Article DOI:
10.1021/acsmedchemlett.0c00660
BindingDB Entry DOI:
10.7270/Q2DN48N7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1
(Homo sapiens (Human))
BDBM50552697
(CHEMBL4780798)
Show SMILES
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(no4)C45CCN(CC4)CC5)c(N[C@H](CO)c4ccccc4)n3)cc12 |r|
Show InChI
PDB
NCI pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
19
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of HPK1 in anti-CD3/anti-CD28-stimulated human T-cells assessed as inhibition of SLP76 phosphorylation preincubated for 1 hr followed by a...
Citation and Details
Article DOI:
10.1021/acsmedchemlett.0c00660
BindingDB Entry DOI:
10.7270/Q2DN48N7
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human))
BDBM50552697
(CHEMBL4780798)
Show SMILES
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(no4)C45CCN(CC4)CC5)c(N[C@H](CO)c4ccccc4)n3)cc12 |r|
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
130
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of IRAK4 (unknown origin)
Citation and Details
Article DOI:
10.1021/acsmedchemlett.0c00660
BindingDB Entry DOI:
10.7270/Q2DN48N7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human))
BDBM50552697
(CHEMBL4780798)
Show SMILES
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(no4)C45CCN(CC4)CC5)c(N[C@H](CO)c4ccccc4)n3)cc12 |r|
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
570
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human ERG
Citation and Details
Article DOI:
10.1021/acsmedchemlett.0c00660
BindingDB Entry DOI:
10.7270/Q2DN48N7
More data for this
Ligand-Target Pair