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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
pH (Enzymatic Assay)
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/
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85%
100%
Seq ID
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Target Names &
Ki
IC50
Kd
EC50
ΔG°
ΔH°
-TΔS°
Enter Data
Deposition
Contribute data
Sent Comments
null
SMILES:
Cl.CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C
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
13
hits for monomerid = 50576849
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 3A4
(Homo sapiens (Human))
BDBM50576849
(CHEMBL4876008)
Show SMILES
Cl.CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C |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
5.00E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112373
BindingDB Entry DOI:
10.7270/Q2XP78Q8
More data for this
Ligand-Target Pair
Cytochrome P450 2D6
(Homo sapiens (Human))
BDBM50576849
(CHEMBL4876008)
Show SMILES
Cl.CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C |r|
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
1.90E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112373
BindingDB Entry DOI:
10.7270/Q2XP78Q8
More data for this
Ligand-Target Pair
Cytochrome P450 2C19
(Homo sapiens)
BDBM50576849
(CHEMBL4876008)
Show SMILES
Cl.CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C |r|
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
4.70E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112373
BindingDB Entry DOI:
10.7270/Q2XP78Q8
More data for this
Ligand-Target Pair
Cytochrome P450 1A2
(Homo sapiens (Human))
BDBM50576849
(CHEMBL4876008)
Show SMILES
Cl.CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C |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
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112373
BindingDB Entry DOI:
10.7270/Q2XP78Q8
More data for this
Ligand-Target Pair
Cytochrome P450 2B6
(Homo sapiens (Human))
BDBM50576849
(CHEMBL4876008)
Show SMILES
Cl.CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C |r|
Show InChI
PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112373
BindingDB Entry DOI:
10.7270/Q2XP78Q8
More data for this
Ligand-Target Pair
Cytochrome P450 2C8
(Homo sapiens (Human))
BDBM50576849
(CHEMBL4876008)
Show SMILES
Cl.CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C |r|
Show InChI
PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112373
BindingDB Entry DOI:
10.7270/Q2XP78Q8
More data for this
Ligand-Target Pair
POU domain, class 2, transcription factor 2
(Homo sapiens (Human))
BDBM50576849
(CHEMBL4876008)
Show SMILES
Cl.CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C |r|
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112373
BindingDB Entry DOI:
10.7270/Q2XP78Q8
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1
(Homo sapiens (Human))
BDBM50576849
(CHEMBL4876008)
Show SMILES
Cl.CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C |r|
Show InChI
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112373
BindingDB Entry DOI:
10.7270/Q2XP78Q8
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3
(Homo sapiens (Human))
BDBM50576849
(CHEMBL4876008)
Show SMILES
Cl.CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C |r|
Show InChI
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112373
BindingDB Entry DOI:
10.7270/Q2XP78Q8
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6
(Homo sapiens (Human))
BDBM50576849
(CHEMBL4876008)
Show SMILES
Cl.CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C |r|
Show InChI
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112373
BindingDB Entry DOI:
10.7270/Q2XP78Q8
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6
(Homo sapiens (Human))
BDBM50576849
(CHEMBL4876008)
Show SMILES
Cl.CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C |r|
Show InChI
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112373
BindingDB Entry DOI:
10.7270/Q2XP78Q8
More data for this
Ligand-Target Pair
POU domain, class 2, transcription factor 1
(Homo sapiens (Human))
BDBM50576849
(CHEMBL4876008)
Show SMILES
Cl.CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C |r|
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112373
BindingDB Entry DOI:
10.7270/Q2XP78Q8
More data for this
Ligand-Target Pair
Cytochrome P450 2C9
(Homo sapiens (Human))
BDBM50576849
(CHEMBL4876008)
Show SMILES
Cl.CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C |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
>5.00E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2020.112373
BindingDB Entry DOI:
10.7270/Q2XP78Q8
More data for this
Ligand-Target Pair
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