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Target
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Compile Data Set for Download or QSAR
Marvin 2D Structure
The following exact ligands are found in BindingDB
Wt: 230.2
BDBM50108047
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
(change energy unit to
kcal/mol
)
Found
3
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
Cytochrome P450 1A2
(Homo sapiens (Human))
BDBM50108047
(3-[(E)-2-(3,5-Dimethoxy-phenyl)-vinyl]-furan | 3-[...)
Show SMILES
COc1cc(OC)cc(\C=C\c2ccoc2)c1
Show InChI
InChI=1S/C14H14O3/c1-15-13-7-12(8-14(9-13)16-2)4-3-11-5-6-17-10-11/h3-10H,1-2H3/b4-3+
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Similars
PubMed
n/a
n/a
740
n/a
n/a
n/a
n/a
n/a
n/a
Seoul National University
Curated by
ChEMBL
Assay Description
Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1A2
J Med Chem
45:
160
-
4
(2001)
BindingDB Entry DOI:
10.7270/Q2668CGD
More data for this
Ligand-Target Pair
Cytochrome P450 1B1
(Homo sapiens (Human))
BDBM50108047
(3-[(E)-2-(3,5-Dimethoxy-phenyl)-vinyl]-furan | 3-[...)
Show SMILES
COc1cc(OC)cc(\C=C\c2ccoc2)c1
Show InChI
InChI=1S/C14H14O3/c1-15-13-7-12(8-14(9-13)16-2)4-3-11-5-6-17-10-11/h3-10H,1-2H3/b4-3+
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Similars
PubMed
n/a
n/a
2.10E+3
n/a
n/a
n/a
n/a
n/a
n/a
Seoul National University
Curated by
ChEMBL
Assay Description
Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1B1
J Med Chem
45:
160
-
4
(2001)
BindingDB Entry DOI:
10.7270/Q2668CGD
More data for this
Ligand-Target Pair
Cytochrome P450 1A1
(Homo sapiens (Human))
BDBM50108047
(3-[(E)-2-(3,5-Dimethoxy-phenyl)-vinyl]-furan | 3-[...)
Show SMILES
COc1cc(OC)cc(\C=C\c2ccoc2)c1
Show InChI
InChI=1S/C14H14O3/c1-15-13-7-12(8-14(9-13)16-2)4-3-11-5-6-17-10-11/h3-10H,1-2H3/b4-3+
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Similars
PubMed
n/a
n/a
6.60E+3
n/a
n/a
n/a
n/a
n/a
n/a
Seoul National University
Curated by
ChEMBL
Assay Description
Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes epressing human cytochrome P450 1A1
J Med Chem
45:
160
-
4
(2001)
BindingDB Entry DOI:
10.7270/Q2668CGD
More data for this
Ligand-Target Pair