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Target
Sequence
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Ki
IC50
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EC50
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ΔH°
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Marvin 2D Structure
The following exact ligands are found in BindingDB
Wt: 346.3
BDBM50584007
Purchase
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
(change energy unit to
kcal/mol
)
Found
11
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
Amine oxidase [flavin-containing] B
(Homo sapiens (Human))
BDBM50584007
(CHEMBL5083414)
Show SMILES
NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1 |r|
Show InChI
PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
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 recombinant human MAO-B expressed in Sf9 cells preincubated for 15 min followed by addition of benzylamine and measured after 60 min by...
Citation and Details
Article DOI:
10.1016/j.ejmech.2021.114025
BindingDB Entry DOI:
10.7270/Q29W0KCB
More data for this
Ligand-Target Pair
Cytochrome P450 2C9
(Homo sapiens (Human))
BDBM50584007
(CHEMBL5083414)
Show SMILES
NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1 |r|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>2.90E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human CYP2C9 preincubated for 10 min followed by addition of NADPH and measured after 10 min by LC-MS/MS analysis
Citation and Details
Article DOI:
10.1016/j.ejmech.2021.114025
BindingDB Entry DOI:
10.7270/Q29W0KCB
More data for this
Ligand-Target Pair
Cytochrome P450 3A5
(Homo sapiens (Human))
BDBM50584007
(CHEMBL5083414)
Show SMILES
NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1 |r|
Show InChI
PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>2.90E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human CYP3A5 preincubated for 10 min followed by addition of NADPH and measured after 5 min by LC-MS/MS analysis
Citation and Details
Article DOI:
10.1016/j.ejmech.2021.114025
BindingDB Entry DOI:
10.7270/Q29W0KCB
More data for this
Ligand-Target Pair
Cytochrome P450 1A2
(Homo sapiens (Human))
BDBM50584007
(CHEMBL5083414)
Show SMILES
NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1 |r|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>2.90E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human CYP1A2 preincubated for 10 min followed by addition of NADPH and measured after 10 min by LC-MS/MS analysis
Citation and Details
Article DOI:
10.1016/j.ejmech.2021.114025
BindingDB Entry DOI:
10.7270/Q29W0KCB
More data for this
Ligand-Target Pair
Cytochrome P450 2B6
(Homo sapiens (Human))
BDBM50584007
(CHEMBL5083414)
Show SMILES
NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1 |r|
Show InChI
PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>2.90E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human CYP2B6 preincubated for 10 min followed by addition of NADPH and measured after 10 min by LC-MS/MS analysis
Citation and Details
Article DOI:
10.1016/j.ejmech.2021.114025
BindingDB Entry DOI:
10.7270/Q29W0KCB
More data for this
Ligand-Target Pair
Cytochrome P450 2C8
(Homo sapiens (Human))
BDBM50584007
(CHEMBL5083414)
Show SMILES
NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1 |r|
Show InChI
PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>2.90E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human CYP2C8 preincubated for 10 min followed by addition of NADPH and measured after 45 min by LC-MS/MS analysis
Citation and Details
Article DOI:
10.1016/j.ejmech.2021.114025
BindingDB Entry DOI:
10.7270/Q29W0KCB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19
(Homo sapiens (Human))
BDBM50584007
(CHEMBL5083414)
Show SMILES
NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1 |r|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>2.90E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human CYP2C19 preincubated for 10 min followed by addition of NADPH and measured after 45 min by LC-MS/MS analysis
Citation and Details
Article DOI:
10.1016/j.ejmech.2021.114025
BindingDB Entry DOI:
10.7270/Q29W0KCB
More data for this
Ligand-Target Pair
Cytochrome P450 2D6
(Homo sapiens (Human))
BDBM50584007
(CHEMBL5083414)
Show SMILES
NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1 |r|
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>2.90E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human CYP2D6 preincubated for 10 min followed by addition of NADPH and measured after 10 min by LC-MS/MS analysis
Citation and Details
Article DOI:
10.1016/j.ejmech.2021.114025
BindingDB Entry DOI:
10.7270/Q29W0KCB
More data for this
Ligand-Target Pair
Cytochrome P450 3A4
(Homo sapiens (Human))
BDBM50584007
(CHEMBL5083414)
Show SMILES
NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1 |r|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>2.90E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human CYP3A4 preincubated for 10 min followed by addition of NADPH and measured after 5 min by LC-MS/MS analysis
Citation and Details
Article DOI:
10.1016/j.ejmech.2021.114025
BindingDB Entry DOI:
10.7270/Q29W0KCB
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human))
BDBM50584007
(CHEMBL5083414)
Show SMILES
NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1 |r|
Show InChI
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>3.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of human ERG expressed in CHO-K1 cells by Patch Clamp method
Citation and Details
Article DOI:
10.1016/j.ejmech.2021.114025
BindingDB Entry DOI:
10.7270/Q29W0KCB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A
(Homo sapiens (Human))
BDBM50584007
(CHEMBL5083414)
Show SMILES
NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1 |r|
Show InChI
PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
4.64E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of recombinant human MAO-A expressed in Sf9 cells preincubated for 15 min followed by addition of p-tyramine and measured after 60 min by ...
Citation and Details
Article DOI:
10.1016/j.ejmech.2021.114025
BindingDB Entry DOI:
10.7270/Q29W0KCB
More data for this
Ligand-Target Pair