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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'DNA-3-methyladenine glycosylase'   
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-3-methyladenine glycosylase


(Homo sapiens)
BDBM60996
PNG
(5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...)
Show SMILES OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
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n/an/a 200n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of human purified MPG pre-incubated with compound for 10 mins followed by addition of 1,N6 ethenoadenine containing 32P-labeled duplex oli...


Bioorg Med Chem 23: 1102-11 (2015)


Article DOI: 10.1016/j.bmc.2014.12.067
BindingDB Entry DOI: 10.7270/Q2M32XHW
More data for this
Ligand-Target Pair
DNA-3-methyladenine glycosylase


(Homo sapiens)
BDBM67690
PNG
(1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis...)
Show SMILES OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
Show InChI InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
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KEGG
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n/an/a 2.50E+3n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of human purified MPG pre-incubated with compound for 10 mins followed by addition of 1,N6 ethenoadenine containing 32P-labeled duplex oli...


Bioorg Med Chem 23: 1102-11 (2015)


Article DOI: 10.1016/j.bmc.2014.12.067
BindingDB Entry DOI: 10.7270/Q2M32XHW
More data for this
Ligand-Target Pair
DNA-3-methyladenine glycosylase


(Homo sapiens)
BDBM26658
PNG
(2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopy...)
Show SMILES Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
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n/an/a 2.60E+3n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of human purified MPG pre-incubated with compound for 10 mins followed by addition of 1,N6 ethenoadenine containing 32P-labeled duplex oli...


Bioorg Med Chem 23: 1102-11 (2015)


Article DOI: 10.1016/j.bmc.2014.12.067
BindingDB Entry DOI: 10.7270/Q2M32XHW
More data for this
Ligand-Target Pair
DNA-3-methyladenine glycosylase


(Homo sapiens)
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of human purified MPG pre-incubated with compound for 10 mins followed by addition of 1,N6 ethenoadenine containing 32P-labeled duplex oli...


Bioorg Med Chem 23: 1102-11 (2015)


Article DOI: 10.1016/j.bmc.2014.12.067
BindingDB Entry DOI: 10.7270/Q2M32XHW
More data for this
Ligand-Target Pair
DNA-3-methyladenine glycosylase


(Homo sapiens)
BDBM26658
PNG
(2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopy...)
Show SMILES Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
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n/an/a 1.20E+4n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of human purified MPG binding to immobilized ethenoadenine containing 5'-TCGAGGATCCTGAGCTCGAGTCGACGXTCGCGAATTCTGCGGATCCAAGC-3' duplex olig...


Bioorg Med Chem 23: 1102-11 (2015)


Article DOI: 10.1016/j.bmc.2014.12.067
BindingDB Entry DOI: 10.7270/Q2M32XHW
More data for this
Ligand-Target Pair
DNA-3-methyladenine glycosylase


(Homo sapiens)
BDBM26658
PNG
(2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopy...)
Show SMILES Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
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KEGG
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n/an/a 1.00E+5n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of MPG in human A549 cell extracts at 50 to 300 uM using 1,N6 ethenoadenine containing 32P-labeled duplex oligonucleotide substrates by ge...


Bioorg Med Chem 23: 1102-11 (2015)


Article DOI: 10.1016/j.bmc.2014.12.067
BindingDB Entry DOI: 10.7270/Q2M32XHW
More data for this
Ligand-Target Pair
DNA-3-methyladenine glycosylase


(Homo sapiens)
BDBM26658
PNG
(2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopy...)
Show SMILES Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
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Article
PubMed
n/an/a 2.00E+5n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of MPG in human HeLa cell extracts at 50 to 300 uM using 1,N6 ethenoadenine containing 32P-labeled duplex oligonucleotide substrates by ge...


Bioorg Med Chem 23: 1102-11 (2015)


Article DOI: 10.1016/j.bmc.2014.12.067
BindingDB Entry DOI: 10.7270/Q2M32XHW
More data for this
Ligand-Target Pair