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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 444.6
BDBM50153106

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

Found 4 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 alpha catalytic subunit


(Homo sapiens (Human))
BDBM50153106
PNG
(CHEMBL189703 | [(3S,10R,13R,17R)-17-((R)-1,5-Dimet...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCC(O)=O |t:14|
Show InChI InChI=1S/C29H48O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-18-27(30)31)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3,(H,30,31)/t20-,22+,23?,24-,25?,26?,28+,29-/m1/s1
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Article
PubMed
3.75E+3n/an/an/an/an/an/an/an/a



Frontier Research Center for Genome & Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition constant against DNA polymerase alpha non competitively on dNTP substrate


J Med Chem 47: 4971-4 (2004)


Article DOI: 10.1021/jm030553v
BindingDB Entry DOI: 10.7270/Q2RN37BH
More data for this
Ligand-Target Pair
DNA polymerase alpha catalytic subunit


(Homo sapiens (Human))
BDBM50153106
PNG
(CHEMBL189703 | [(3S,10R,13R,17R)-17-((R)-1,5-Dimet...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCC(O)=O |t:14|
Show InChI InChI=1S/C29H48O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-18-27(30)31)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3,(H,30,31)/t20-,22+,23?,24-,25?,26?,28+,29-/m1/s1
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Article
PubMed
1.85E+4n/an/an/an/an/an/an/an/a



Frontier Research Center for Genome & Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition constant against DNA polymerase alpha competitively on DNA template


J Med Chem 47: 4971-4 (2004)


Article DOI: 10.1021/jm030553v
BindingDB Entry DOI: 10.7270/Q2RN37BH
More data for this
Ligand-Target Pair
DNA polymerase alpha catalytic subunit


(Homo sapiens (Human))
BDBM50153106
PNG
(CHEMBL189703 | [(3S,10R,13R,17R)-17-((R)-1,5-Dimet...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCC(O)=O |t:14|
Show InChI InChI=1S/C29H48O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-18-27(30)31)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3,(H,30,31)/t20-,22+,23?,24-,25?,26?,28+,29-/m1/s1
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Article
PubMed
n/an/a 2.80E+4n/an/an/an/an/an/a



Frontier Research Center for Genome & Drug Discovery

Curated by ChEMBL


Assay Description
Inhibitory concentration against human DNA polymerase alpha incubated with 0.05 units


J Med Chem 47: 4971-4 (2004)


Article DOI: 10.1021/jm030553v
BindingDB Entry DOI: 10.7270/Q2RN37BH
More data for this
Ligand-Target Pair
DNA polymerase beta


(Rattus norvegicus)
BDBM50153106
PNG
(CHEMBL189703 | [(3S,10R,13R,17R)-17-((R)-1,5-Dimet...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCC(O)=O |t:14|
Show InChI InChI=1S/C29H48O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-18-27(30)31)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3,(H,30,31)/t20-,22+,23?,24-,25?,26?,28+,29-/m1/s1
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MMDB

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Article
PubMed
n/an/a>5.00E+5n/an/an/an/an/an/a



Frontier Research Center for Genome & Drug Discovery

Curated by ChEMBL


Assay Description
Inhibitory concentration against rat DNA polymerase beta incubated with 0.05 units


J Med Chem 47: 4971-4 (2004)


Article DOI: 10.1021/jm030553v
BindingDB Entry DOI: 10.7270/Q2RN37BH
More data for this
Ligand-Target Pair