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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
pH (Enzymatic Assay)
pH (ITC)
Substrate or Competitor
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/
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85%
100%
Seq ID
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Target Names &
Ki
IC50
Kd
EC50
ΔG°
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-TΔS°
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Compile Data Set for Download or QSAR
Found
5
hits of ki for drug = 8-mop
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 2A13
(Homo sapiens (Human))
BDBM50041234
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES
COc1c2occc2cc2ccc(=O)oc12
Show InChI
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
DrugBank
MMDB
PDB
Article
PubMed
40
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
University of Kansas
Curated by
ChEMBL
Assay Description
Mixed inhibition of CYP2A13 (unknown origin)
Drug Metab Dispos
40:
1797
-
802
(2012)
Article DOI:
10.1124/dmd.112.045161
BindingDB Entry DOI:
10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
3D Structure (crystal)
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50041234
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES
COc1c2occc2cc2ccc(=O)oc12
Show InChI
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
DrugBank
MMDB
PDB
Article
PubMed
250
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
University of Kansas
Curated by
ChEMBL
Assay Description
Mixed inhibition of CYP2A6 (unknown origin)
Drug Metab Dispos
40:
1797
-
802
(2012)
Article DOI:
10.1124/dmd.112.045161
BindingDB Entry DOI:
10.7270/Q2BK1F3P
More data for this
Ligand-Target Pair
3D Structure (crystal)
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50041234
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES
COc1c2occc2cc2ccc(=O)oc12
Show InChI
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
DrugBank
MMDB
PDB
PubMed
800
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
F. Hoffmann-La Roche Ltd.
Curated by
ChEMBL
Assay Description
Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation using a recombinant system
Curr Drug Metab
6:
413
-
54
(2005)
BindingDB Entry DOI:
10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
3D Structure (crystal)
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50041234
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES
COc1c2occc2cc2ccc(=O)oc12
Show InChI
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
DrugBank
MMDB
PDB
PubMed
1.90E+3
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
F. Hoffmann-La Roche Ltd.
Curated by
ChEMBL
Assay Description
Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation
Curr Drug Metab
6:
413
-
54
(2005)
BindingDB Entry DOI:
10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
3D Structure (crystal)
Cytochrome P450 2A6
(Homo sapiens (Human))
BDBM50041234
(6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta...)
Show SMILES
COc1c2occc2cc2ccc(=O)oc12
Show InChI
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
DrugBank
MMDB
PDB
PubMed
1.90E+3
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
F. Hoffmann-La Roche Ltd.
Curated by
ChEMBL
Assay Description
Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation using human liver microsomes
Curr Drug Metab
6:
413
-
54
(2005)
BindingDB Entry DOI:
10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
3D Structure (crystal)