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PDB code 4FKQ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM225317
PNG
(CS242)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1
Show InChI InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem
D3R
n/an/an/a 191n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM225317
PNG
(CS242)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1
Show InChI InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
PDB
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D3R
n/an/an/an/an/an/a 3.52E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM225317
PNG
(CS242)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1
Show InChI InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
PDB
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D3R
n/an/an/an/an/a 0.0173n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM225317
PNG
(CS242)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1
Show InChI InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
PDB
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D3R
n/an/an/a 528n/an/an/an/an/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

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM225317
PNG
(CS242)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1
Show InChI InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
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D3R
n/an/an/an/an/an/a 3.21E+4n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM225317
PNG
(CS242)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1
Show InChI InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,17H,(H2,15,23,24)(H,16,19,22)(H,18,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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PC cid
PC sid
PDB
UniChem
D3R
n/an/an/an/an/a 0.00500n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair

Identical Ligands in BindingDB

Found 1 hit Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Cyclin-dependent kinase 2  (298/298 = 100%)

(Homo sapiens (Human))
BDBM225317
JPEG
(CS242)
DrugBank
GoogleScholar
KEGG
PDB
PC cid
PC sid
PDB
-35.8-8.34-27.56.28n/a24.9



D3R





D3R 220: (2015)


Similar Ligands in BindingDB*

Found 1 hit Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Cyclin-dependent kinase 2  (298/298 = 100%)

(Homo sapiens (Human))
BDBM225317
JPEG
(CS242)
DrugBank
GoogleScholar
KEGG
PDB
PC cid
PC sid
PDB
-35.8-8.34-27.56.28n/a24.9



D3R





D3R 220: (2015)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output