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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
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Ki
IC50
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Compile Data Set for Download or QSAR
Marvin 2D Structure
The following exact ligands are found in BindingDB
Wt: 413.4
BDBM50389087
Purchase
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
(change energy unit to
kcal/mol
)
Found
6
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
Glycogen synthase kinase-3 alpha
(Homo sapiens (Human))
BDBM50389087
(CHEMBL2064533)
Show SMILES
N#Cc1ccccc1-c1ccc(CSc2nnc(o2)-c2ccc3OCOc3c2)cc1
Show InChI
InChI=1S/C23H15N3O3S/c24-12-18-3-1-2-4-19(18)16-7-5-15(6-8-16)13-30-23-26-25-22(29-23)17-9-10-20-21(11-17)28-14-27-20/h1-11H,13-14H2
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
<5
n/a
n/a
n/a
n/a
n/a
n/a
Technische Universit£t Darmstadt
Curated by
ChEMBL
Assay Description
Inhibition of human recombinant GSK3alpha
J Med Chem
55:
4407
-
24
(2012)
Article DOI:
10.1021/jm300309a
BindingDB Entry DOI:
10.7270/Q2MG7QK0
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta
(Homo sapiens (Human))
BDBM50389087
(CHEMBL2064533)
Show SMILES
N#Cc1ccccc1-c1ccc(CSc2nnc(o2)-c2ccc3OCOc3c2)cc1
Show InChI
InChI=1S/C23H15N3O3S/c24-12-18-3-1-2-4-19(18)16-7-5-15(6-8-16)13-30-23-26-25-22(29-23)17-9-10-20-21(11-17)28-14-27-20/h1-11H,13-14H2
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
39
n/a
n/a
n/a
n/a
n/a
n/a
Technische Universit£t Darmstadt
Curated by
ChEMBL
Assay Description
Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
J Med Chem
55:
4407
-
24
(2012)
Article DOI:
10.1021/jm300309a
BindingDB Entry DOI:
10.7270/Q2MG7QK0
More data for this
Ligand-Target Pair
Casein kinase I isoform epsilon
(Homo sapiens (Human))
BDBM50389087
(CHEMBL2064533)
Show SMILES
N#Cc1ccccc1-c1ccc(CSc2nnc(o2)-c2ccc3OCOc3c2)cc1
Show InChI
InChI=1S/C23H15N3O3S/c24-12-18-3-1-2-4-19(18)16-7-5-15(6-8-16)13-30-23-26-25-22(29-23)17-9-10-20-21(11-17)28-14-27-20/h1-11H,13-14H2
PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
>1.00E+5
n/a
n/a
n/a
n/a
n/a
n/a
Technische Universit£t Darmstadt
Curated by
ChEMBL
Assay Description
Inhibition of human recombinant CK1epsilon by FRET assay
J Med Chem
55:
4407
-
24
(2012)
Article DOI:
10.1021/jm300309a
BindingDB Entry DOI:
10.7270/Q2MG7QK0
More data for this
Ligand-Target Pair
Aurora kinase A
(Homo sapiens (Human))
BDBM50389087
(CHEMBL2064533)
Show SMILES
N#Cc1ccccc1-c1ccc(CSc2nnc(o2)-c2ccc3OCOc3c2)cc1
Show InChI
InChI=1S/C23H15N3O3S/c24-12-18-3-1-2-4-19(18)16-7-5-15(6-8-16)13-30-23-26-25-22(29-23)17-9-10-20-21(11-17)28-14-27-20/h1-11H,13-14H2
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
>1.00E+5
n/a
n/a
n/a
n/a
n/a
n/a
Technische Universit£t Darmstadt
Curated by
ChEMBL
Assay Description
Inhibition of human recombinant AurKA by FRET assay
J Med Chem
55:
4407
-
24
(2012)
Article DOI:
10.1021/jm300309a
BindingDB Entry DOI:
10.7270/Q2MG7QK0
More data for this
Ligand-Target Pair
Protein kinase C alpha type
(Homo sapiens (Human))
BDBM50389087
(CHEMBL2064533)
Show SMILES
N#Cc1ccccc1-c1ccc(CSc2nnc(o2)-c2ccc3OCOc3c2)cc1
Show InChI
InChI=1S/C23H15N3O3S/c24-12-18-3-1-2-4-19(18)16-7-5-15(6-8-16)13-30-23-26-25-22(29-23)17-9-10-20-21(11-17)28-14-27-20/h1-11H,13-14H2
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
>1.00E+5
n/a
n/a
n/a
n/a
n/a
n/a
Technische Universit£t Darmstadt
Curated by
ChEMBL
Assay Description
Inhibition of human recombinant PKCalpha by FRET assay
J Med Chem
55:
4407
-
24
(2012)
Article DOI:
10.1021/jm300309a
BindingDB Entry DOI:
10.7270/Q2MG7QK0
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1
(Homo sapiens (Human))
BDBM50389087
(CHEMBL2064533)
Show SMILES
N#Cc1ccccc1-c1ccc(CSc2nnc(o2)-c2ccc3OCOc3c2)cc1
Show InChI
InChI=1S/C23H15N3O3S/c24-12-18-3-1-2-4-19(18)16-7-5-15(6-8-16)13-30-23-26-25-22(29-23)17-9-10-20-21(11-17)28-14-27-20/h1-11H,13-14H2
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
Article
PubMed
n/a
n/a
>1.00E+5
n/a
n/a
n/a
n/a
n/a
n/a
Technische Universit£t Darmstadt
Curated by
ChEMBL
Assay Description
Inhibition of human recombinant CDK5/p35 by FRET assay
J Med Chem
55:
4407
-
24
(2012)
Article DOI:
10.1021/jm300309a
BindingDB Entry DOI:
10.7270/Q2MG7QK0
More data for this
Ligand-Target Pair