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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
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Target Names &
Ki
IC50
Kd
EC50
ΔG°
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null
SMILES:
CCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
InChI Key:
Find this compound or compounds like it in BindingDB or PDB:
Substructure
Similarity at least:
must be >=0.5
Exact match
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found
5
hits for monomerid = 50592756
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Cytochrome P450 3A2
(RAT)
BDBM50592756
(CHEMBL5182450)
Show SMILES
CCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 |r|
Show InChI
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
Purchase
MCE
UniChem
Article
PubMed
5.26E+4
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.bmcl.2022.128881
BindingDB Entry DOI:
10.7270/Q2DJ5KMV
More data for this
Ligand-Target Pair
Cytochrome P450 1A2
(Rattus norvegicus)
BDBM50592756
(CHEMBL5182450)
Show SMILES
CCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 |r|
Show InChI
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
Purchase
MCE
UniChem
Article
PubMed
1.27E+5
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.bmcl.2022.128881
BindingDB Entry DOI:
10.7270/Q2DJ5KMV
More data for this
Ligand-Target Pair
Cytochrome P450 2D1
(Rattus norvegicus)
BDBM50592756
(CHEMBL5182450)
Show SMILES
CCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 |r|
Show InChI
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
Purchase
MCE
UniChem
Article
PubMed
1.79E+5
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.bmcl.2022.128881
BindingDB Entry DOI:
10.7270/Q2DJ5KMV
More data for this
Ligand-Target Pair
Cytochrome P450 2E1
(Rattus norvegicus (rat))
BDBM50592756
(CHEMBL5182450)
Show SMILES
CCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 |r|
Show InChI
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
Purchase
MCE
UniChem
Article
PubMed
1.96E+5
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.bmcl.2022.128881
BindingDB Entry DOI:
10.7270/Q2DJ5KMV
More data for this
Ligand-Target Pair
Cytochrome P450 2C6
(Rattus norvegicus)
BDBM50592756
(CHEMBL5182450)
Show SMILES
CCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 |r|
Show InChI
NCI pathway
Reactome pathway
UniProtKB/SwissProt
GoogleScholar
AffyNet
Purchase
MCE
UniChem
Article
PubMed
2.03E+5
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.bmcl.2022.128881
BindingDB Entry DOI:
10.7270/Q2DJ5KMV
More data for this
Ligand-Target Pair
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