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Target
Sequence
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Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
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Compile Data Set for Download or QSAR
Marvin 2D Structure
The following exact ligands are found in BindingDB
Wt: 501.4
BDBM50584894
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
(change energy unit to
kcal/mol
)
Found
7
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
Alpha-2B adrenergic receptor
(Homo sapiens (Human))
BDBM50584894
(CHEMBL5076127)
Show SMILES
[H][C@@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@@]([H])(C1)C(=O)N2 |r|
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+3
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of adrenergic alpha 2B receptor (unknown origin) assessed as binding constant
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI:
10.7270/Q2611470
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor
(Homo sapiens (Human))
BDBM50584894
(CHEMBL5076127)
Show SMILES
[H][C@@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@@]([H])(C1)C(=O)N2 |r|
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+3
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of adrenergic beta 3 receptor (unknown origin) assessed as binding constant
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI:
10.7270/Q2611470
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2
(Homo sapiens (Human))
BDBM50584894
(CHEMBL5076127)
Show SMILES
[H][C@@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@@]([H])(C1)C(=O)N2 |r|
Show InChI
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
1.90E+3
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI:
10.7270/Q2611470
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1
(Homo sapiens (Human))
BDBM50584894
(CHEMBL5076127)
Show SMILES
[H][C@@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@@]([H])(C1)C(=O)N2 |r|
Show InChI
PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
3.20E+3
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of sigma 1 receptor (unknown origin) assessed as binding constant
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI:
10.7270/Q2611470
More data for this
Ligand-Target Pair
P2Y purinoceptor 14
(Mus musculus)
BDBM50584894
(CHEMBL5076127)
Show SMILES
[H][C@@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@@]([H])(C1)C(=O)N2 |r|
Show InChI
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
26
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of fluorescent antagonist binding to mouse P2Y14R expressed in HEK293 cells preincubated for 30 mins followed by addition of 6-amino-9-(2-...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI:
10.7270/Q2611470
More data for this
Ligand-Target Pair
P2Y purinoceptor 14
(Homo sapiens (Human))
BDBM50584894
(CHEMBL5076127)
Show SMILES
[H][C@@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@@]([H])(C1)C(=O)N2 |r|
Show InChI
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
40
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(...
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI:
10.7270/Q2611470
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human))
BDBM50584894
(CHEMBL5076127)
Show SMILES
[H][C@@]12C[C@@H](c3ccc(cc3)-c3cc(cc4cc(ccc34)-c3ccc(cc3)C(F)(F)F)C(O)=O)[C@@]([H])(C1)C(=O)N2 |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
n/a
n/a
1.80E+4
n/a
n/a
n/a
n/a
TBA
Assay Description
Antagonist activity at human ERG by patch clamp assay
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01964
BindingDB Entry DOI:
10.7270/Q2611470
More data for this
Ligand-Target Pair