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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 386.3
BDBM50379292

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 14 hits in this display   
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
DNA polymerase kappa


(Homo sapiens (Human))
BDBM50379292
PNG
(CHEMBL2011646)
Show SMILES C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
Show InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
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9.85E+3n/an/an/an/an/an/an/an/a



Science University of Tokyo

Curated by ChEMBL


Assay Description
Competitive inhibition of human C-terminal-His6-tagged DNA polymerase kappa expressed in Escherichia coli using dTTP as substrate by Dixon plot analy...


J Nat Prod 75: 135-41 (2012)


Article DOI: 10.1021/np200523b
BindingDB Entry DOI: 10.7270/Q2T154NG
More data for this
Ligand-Target Pair
DNA polymerase kappa


(Homo sapiens (Human))
BDBM50379292
PNG
(CHEMBL2011646)
Show SMILES C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
Show InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
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1.81E+4n/an/an/an/an/an/an/an/a



Science University of Tokyo

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human C-terminal-His6-tagged DNA polymerase kappa expressed in Escherichia coli using ploy(dA)/oligo(dT)18 as substrate...


J Nat Prod 75: 135-41 (2012)


Article DOI: 10.1021/np200523b
BindingDB Entry DOI: 10.7270/Q2T154NG
More data for this
Ligand-Target Pair
DNA polymerase kappa


(Homo sapiens (Human))
BDBM50379292
PNG
(CHEMBL2011646)
Show SMILES C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
Show InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
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n/an/a 4.86E+4n/an/an/an/an/an/a



Science University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal-His6-tagged DNA polymerase kappa expressed in Escherichia coli assessed as inhibition of incorporation of dTTP into po...


J Nat Prod 75: 135-41 (2012)


Article DOI: 10.1021/np200523b
BindingDB Entry DOI: 10.7270/Q2T154NG
More data for this
Ligand-Target Pair
DNA polymerase iota


(Mus musculus)
BDBM50379292
PNG
(CHEMBL2011646)
Show SMILES C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
Show InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
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n/an/a 5.02E+4n/an/an/an/an/an/a



Science University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant C-terminal-His6-tagged DNA polymerase iota assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 ...


J Nat Prod 75: 135-41 (2012)


Article DOI: 10.1021/np200523b
BindingDB Entry DOI: 10.7270/Q2T154NG
More data for this
Ligand-Target Pair
DNA polymerase nu


(Homo sapiens (Human))
BDBM50379292
PNG
(CHEMBL2011646)
Show SMILES C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
Show InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
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n/an/a 5.09E+4n/an/an/an/an/an/a



Science University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of C-terminal-His6-tagged human pol nu expressed in Escherichia coli assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(d...


J Nat Prod 75: 135-41 (2012)


Article DOI: 10.1021/np200523b
BindingDB Entry DOI: 10.7270/Q2T154NG
More data for this
Ligand-Target Pair
DNA polymerase delta catalytic subunit


(Homo sapiens (Human))
BDBM50379292
PNG
(CHEMBL2011646)
Show SMILES C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
Show InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
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n/an/a 5.45E+4n/an/an/an/an/an/a



Science University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase delta assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins


J Nat Prod 75: 135-41 (2012)


Article DOI: 10.1021/np200523b
BindingDB Entry DOI: 10.7270/Q2T154NG
More data for this
Ligand-Target Pair
Deoxyribonuclease-1


(Bos taurus)
BDBM50379292
PNG
(CHEMBL2011646)
Show SMILES C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
Show InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Science University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of bovine deoxyribonuclease 1 using [3H]-labelled DNA after 30 mins by agorose gel electrophoresis


J Nat Prod 75: 135-41 (2012)


Article DOI: 10.1021/np200523b
BindingDB Entry DOI: 10.7270/Q2T154NG
More data for this
Ligand-Target Pair
Polynucleotide kinase


(Enterobacteria phage T4)
BDBM50379292
PNG
(CHEMBL2011646)
Show SMILES C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
Show InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Science University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of T4 arnN8l pseT 1 polynucleotide kinase assessed as inhibition of Salmon sperm DNA phosphorylation using [gamma32P]ATP by liquid scintil...


J Nat Prod 75: 135-41 (2012)


Article DOI: 10.1021/np200523b
BindingDB Entry DOI: 10.7270/Q2T154NG
More data for this
Ligand-Target Pair
DNA-directed DNA polymerase


(Enterobacteria phage T4)
BDBM50379292
PNG
(CHEMBL2011646)
Show SMILES C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
Show InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Science University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of T4 bacteriophage DNA polymerase assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)18 after 60 mins


J Nat Prod 75: 135-41 (2012)


Article DOI: 10.1021/np200523b
BindingDB Entry DOI: 10.7270/Q2T154NG
More data for this
Ligand-Target Pair
DNA nucleotidylexotransferase


(Bos taurus)
BDBM50379292
PNG
(CHEMBL2011646)
Show SMILES C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
Show InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Science University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of calf TdT assessed as inhibition of incorporation of dTTP into oligo(dT)18(3'OH) after 60 mins


J Nat Prod 75: 135-41 (2012)


Article DOI: 10.1021/np200523b
BindingDB Entry DOI: 10.7270/Q2T154NG
More data for this
Ligand-Target Pair
DNA polymerase lambda


(Homo sapiens (Human))
BDBM50379292
PNG
(CHEMBL2011646)
Show SMILES C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
Show InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Science University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged DNA polymerase lambda expressed in Escherichia coli assessed as inhibition of incorporation of dTTP into p...


J Nat Prod 75: 135-41 (2012)


Article DOI: 10.1021/np200523b
BindingDB Entry DOI: 10.7270/Q2T154NG
More data for this
Ligand-Target Pair
DNA polymerase beta


(Rattus norvegicus)
BDBM50379292
PNG
(CHEMBL2011646)
Show SMILES C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
Show InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Science University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of rat DNA polymerase beta expressed in Escherichia coli JMpbeta5 assessed as inhibition of incorporation of dTTP into poly(dA)/oligo(dT)1...


J Nat Prod 75: 135-41 (2012)


Article DOI: 10.1021/np200523b
BindingDB Entry DOI: 10.7270/Q2T154NG
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Mus musculus)
BDBM50379292
PNG
(CHEMBL2011646)
Show SMILES C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
Show InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Science University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of mouse IMP dehydrogenase 2


J Nat Prod 75: 135-41 (2012)


Article DOI: 10.1021/np200523b
BindingDB Entry DOI: 10.7270/Q2T154NG
More data for this
Ligand-Target Pair
DNA-directed DNA/RNA polymerase mu


(Homo sapiens (Human))
BDBM50379292
PNG
(CHEMBL2011646)
Show SMILES C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@@H]2CO1 |r,t:3,5|
Show InChI InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Science University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged recombinant DNA polymerase mu expressed in Escherichia coli BL21 assessed as inhibition of incorporation of dTTP into ...


J Nat Prod 75: 135-41 (2012)


Article DOI: 10.1021/np200523b
BindingDB Entry DOI: 10.7270/Q2T154NG
More data for this
Ligand-Target Pair