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PDB code 4Q5V

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
DNA polymerase alpha catalytic subunit

  (921/922 > 99%)
(Homo sapiens (Human))
BDBM50090910
PNG
(3alpha,16,17,18-tetrahydroxyaphidicolone | 6,13-di...)
Show SMILES C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO |r|
Show InChI InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase alpha using 5' end radiolabeled 24nt DNA/48nt DNA as primer/template after 5 mins by PAGE analysis


J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA polymerase alpha catalytic subunit

  (921/922 > 99%)
(Homo sapiens (Human))
BDBM50090910
PNG
(3alpha,16,17,18-tetrahydroxyaphidicolone | 6,13-di...)
Show SMILES C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO |r|
Show InChI InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
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n/an/a 2.60E+3n/an/an/an/a7.5n/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibition of human alpha DNA polymerase (95 uL) activity in a solution containg 6.4 mM HEPES (pH 7.5) upon incubation for 12 minutes at 26 degrees C...


J Med Chem 48: 5794-804 (2005)


Article DOI: 10.1021/jm050162b
BindingDB Entry DOI: 10.7270/Q2G44R39
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA polymerase alpha catalytic subunit

  (921/922 > 99%)
(Homo sapiens (Human))
BDBM50090910
PNG
(3alpha,16,17,18-tetrahydroxyaphidicolone | 6,13-di...)
Show SMILES C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO |r|
Show InChI InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Pfizer, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase alpha


Bioorg Med Chem Lett 20: 3039-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.115
BindingDB Entry DOI: 10.7270/Q2000281
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA polymerase alpha catalytic subunit

  (921/922 > 99%)
(Homo sapiens (Human))
BDBM50090910
PNG
(3alpha,16,17,18-tetrahydroxyaphidicolone | 6,13-di...)
Show SMILES C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO |r|
Show InChI InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Human alpha polymerase


Bioorg Med Chem Lett 10: 2079-81 (2000)


BindingDB Entry DOI: 10.7270/Q2222T0M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA polymerase alpha catalytic subunit

  (921/922 > 99%)
(Homo sapiens (Human))
BDBM50090910
PNG
(3alpha,16,17,18-tetrahydroxyaphidicolone | 6,13-di...)
Show SMILES C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO |r|
Show InChI InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



303A College Road East

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase alpha assessed as incorporation of [alpha-32P]dCTP up to 1mM preincubated for 30 mins by whatman DE81 paper bindin...


Antimicrob Agents Chemother 54: 3187-96 (2010)


Article DOI: 10.1128/AAC.00399-10
BindingDB Entry DOI: 10.7270/Q2G1614S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA polymerase alpha catalytic subunit

  (921/922 > 99%)
(Homo sapiens (Human))
BDBM50090910
PNG
(3alpha,16,17,18-tetrahydroxyaphidicolone | 6,13-di...)
Show SMILES C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO |r|
Show InChI InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
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n/an/an/an/a 2.00E+3n/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration against DNA polymerase alpha


J Med Chem 36: 3503-10 (1994)


BindingDB Entry DOI: 10.7270/Q2HT2PXP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

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