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Target
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IC50
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EC50
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Marvin 2D Structure
The following exact ligands are found in BindingDB
Wt: 491.0
BDBM50598989
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
Neuraminidase
(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50598989
(CHEMBL5201314)
Show SMILES
CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2Cl)-c2cccs2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI
PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
14
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01970
BindingDB Entry DOI:
10.7270/Q2F47T5V
More data for this
Ligand-Target Pair
Integrase
(Human immunodeficiency virus 1)
BDBM50598989
(CHEMBL5201314)
Show SMILES
CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2Cl)-c2cccs2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI
PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
3.71E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01970
BindingDB Entry DOI:
10.7270/Q2F47T5V
More data for this
Ligand-Target Pair
Cytochrome P450 1A2
(Homo sapiens (Human))
BDBM50598989
(CHEMBL5201314)
Show SMILES
CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2Cl)-c2cccs2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
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
1.27E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01970
BindingDB Entry DOI:
10.7270/Q2F47T5V
More data for this
Ligand-Target Pair
Cytochrome P450 2C19
(Homo sapiens (Human))
BDBM50598989
(CHEMBL5201314)
Show SMILES
CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2Cl)-c2cccs2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
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
3.93E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01970
BindingDB Entry DOI:
10.7270/Q2F47T5V
More data for this
Ligand-Target Pair
Cytochrome P450 2C9
(Homo sapiens (Human))
BDBM50598989
(CHEMBL5201314)
Show SMILES
CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2Cl)-c2cccs2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
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
8.65E+4
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01970
BindingDB Entry DOI:
10.7270/Q2F47T5V
More data for this
Ligand-Target Pair
Cytochrome P450 2D6
(Homo sapiens (Human))
BDBM50598989
(CHEMBL5201314)
Show SMILES
CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2Cl)-c2cccs2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI
PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
>1.00E+5
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01970
BindingDB Entry DOI:
10.7270/Q2F47T5V
More data for this
Ligand-Target Pair
Cytochrome P450 3A4
(Homo sapiens (Human))
BDBM50598989
(CHEMBL5201314)
Show SMILES
CCC(CC)O[C@@H]1C=C(C[C@H](NCc2ccc(cc2Cl)-c2cccs2)[C@H]1NC(C)=O)C(O)=O |r,c:7|
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
>1.00E+5
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c01970
BindingDB Entry DOI:
10.7270/Q2F47T5V
More data for this
Ligand-Target Pair