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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
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/
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85%
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Ki
IC50
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EC50
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Compile Data Set for Download or QSAR
Marvin 2D Structure
The following exact ligands are found in BindingDB
Wt: 425.4
BDBM91799
Purchase
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
(change energy unit to
kcal/mol
)
Found
4
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
Cyclin-dependent kinase 2
(Homo sapiens (Human))
BDBM91799
(CS58)
Show SMILES
[O-][N+](=O)c1ccc(cc1)-c1nnc(SCC(=O)N2CCOCC2)n1-c1ccccc1
Show InChI
InChI=1S/C20H19N5O4S/c26-18(23-10-12-29-13-11-23)14-30-20-22-21-19(24(20)16-4-2-1-3-5-16)15-6-8-17(9-7-15)25(27)28/h1-9H,10-14H2
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
PC cid
PC sid
UniChem
PubMed
n/a
n/a
n/a
>1.00E+5
n/a
n/a
n/a
7.5
25
CSAR
Assay Description
OctetRed
CSAR
1: (2012)
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2
(Homo sapiens (Human))
BDBM91799
(CS58)
Show SMILES
[O-][N+](=O)c1ccc(cc1)-c1nnc(SCC(=O)N2CCOCC2)n1-c1ccccc1
Show InChI
InChI=1S/C20H19N5O4S/c26-18(23-10-12-29-13-11-23)14-30-20-22-21-19(24(20)16-4-2-1-3-5-16)15-6-8-17(9-7-15)25(27)28/h1-9H,10-14H2
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
PC cid
PC sid
UniChem
D3R
n/a
n/a
n/a
>1.00E+5
n/a
n/a
n/a
n/a
n/a
D3R
Assay Description
OctetRed_Method1
D3R
220: (2015)
BindingDB Entry DOI:
10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2
(Homo sapiens (Human))
BDBM91799
(CS58)
Show SMILES
[O-][N+](=O)c1ccc(cc1)-c1nnc(SCC(=O)N2CCOCC2)n1-c1ccccc1
Show InChI
InChI=1S/C20H19N5O4S/c26-18(23-10-12-29-13-11-23)14-30-20-22-21-19(24(20)16-4-2-1-3-5-16)15-6-8-17(9-7-15)25(27)28/h1-9H,10-14H2
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
PC cid
PC sid
UniChem
D3R
n/a
n/a
n/a
>1.00E+5
n/a
n/a
n/a
n/a
n/a
D3R
Assay Description
OctetRed_Method1
D3R
219: (2015)
BindingDB Entry DOI:
10.7270/Q25B01BH
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human))
BDBM91799
(CS58)
Show SMILES
[O-][N+](=O)c1ccc(cc1)-c1nnc(SCC(=O)N2CCOCC2)n1-c1ccccc1
Show InChI
InChI=1S/C20H19N5O4S/c26-18(23-10-12-29-13-11-23)14-30-20-22-21-19(24(20)16-4-2-1-3-5-16)15-6-8-17(9-7-15)25(27)28/h1-9H,10-14H2
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
Purchase
PC cid
PC sid
UniChem
PubMed
n/a
n/a
n/a
>1.00E+5
n/a
n/a
n/a
7.5
25
CSAR
Assay Description
OctetRed
CSAR
1: (2012)
More data for this
Ligand-Target Pair