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Compile Data Set for Download or QSAR

Found 20 hits of Enz. Inhib. data with enzyme = 'Apurinic-apyrimidinic endonuclease 1 (APE-1)' and Substrate = 'to-be-curated'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318446
PNG
(NSC332395 | US9624235, Compound 4)
Show SMILES CCn1c2ccccc2c2cc(\C=N\Nc3cc(C)nc4cc5OCOc5cc34)ccc12
Show InChI InChI=1S/C26H22N4O2/c1-3-30-23-7-5-4-6-18(23)19-11-17(8-9-24(19)30)14-27-29-22-10-16(2)28-21-13-26-25(12-20(21)22)31-15-32-26/h4-14H,3,15H2,1-2H3,(H,28,29)/b27-14+
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120n/an/an/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318443
PNG
(NSC332398 | US9624235, Compound 1)
Show SMILES C\C(=N/Nc1cc(C)nc2cc3OCOc3cc12)c1cn(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C23H21N5O3/c1-14-9-20(17-10-21-22(31-13-30-21)11-19(17)24-14)26-25-15(2)18-12-27(3)28(23(18)29)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,24,26)/b25-15+
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180n/an/an/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318445
PNG
(NSC332389 | US9624235, Compound 3)
Show SMILES Cc1cc(N\N=C\c2ccc3OCOc3c2)c2cc3OCOc3cc2n1
Show InChI InChI=1S/C19H15N3O4/c1-11-4-15(13-6-18-19(26-10-25-18)7-14(13)21-11)22-20-8-12-2-3-16-17(5-12)24-9-23-16/h2-8H,9-10H2,1H3,(H,21,22)/b20-8+
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190n/an/an/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318444
PNG
(NSC332384 | US9624235, Compound 2)
Show SMILES COc1cccc(\C=N\Nc2cc(C)nc3cc4OCOc4cc23)c1
Show InChI InChI=1S/C19H17N3O3/c1-12-6-17(22-20-10-13-4-3-5-14(7-13)23-2)15-8-18-19(25-11-24-18)9-16(15)21-12/h3-10H,11H2,1-2H3,(H,21,22)/b20-10+
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220n/an/an/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318448
PNG
(NSC332397 | US9624235, Compound 6)
Show SMILES Cc1cc(N\N=C\c2ccc(o2)[N+]([O-])=O)c2cc3OCOc3cc2n1
Show InChI InChI=1S/C16H12N4O5/c1-9-4-13(19-17-7-10-2-3-16(25-10)20(21)22)11-5-14-15(24-8-23-14)6-12(11)18-9/h2-7H,8H2,1H3,(H,18,19)/b17-7+
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640n/an/an/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318447
PNG
(NSC332396 | US9624235, Compound 5)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=O)c1\C=N\Nc1cc(C)nc2cc3OCOc3cc12
Show InChI InChI=1S/C22H19N5O3/c1-13-8-19(16-9-20-21(30-12-29-20)10-18(16)24-13)25-23-11-17-14(2)26-27(22(17)28)15-6-4-3-5-7-15/h3-11,26H,12H2,1-2H3,(H,24,25)/b23-11+
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680n/an/an/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318454
PNG
(NSC614430 | US9624235, Compound 13)
Show SMILES [O-][N+](=O)c1ccccc1C(=O)Cc1nc2n[nH]c(=N)n2nc1CC(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C20H14N8O6/c21-19-23-24-20-22-13(9-17(29)11-5-1-3-7-15(11)27(31)32)14(25-26(19)20)10-18(30)12-6-2-4-8-16(12)28(33)34/h1-8H,9-10H2,(H2,21,23)
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4.90E+3n/an/an/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318452
PNG
(NSC131534 | US9624235, Compound 11)
Show SMILES COc1ccc(cc1)C(\Cc1ccccc1)=N/Nc1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C21H18N4O5/c1-30-18-10-7-16(8-11-18)19(13-15-5-3-2-4-6-15)23-22-17-9-12-20(24(26)27)21(14-17)25(28)29/h2-12,14,22H,13H2,1H3/b23-19-
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6.70E+3n/an/an/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318449
PNG
(NSC300598 | US9624235, Compound 7)
Show SMILES C\C(=N/Nc1cc(C)nc2ccc(C)cc12)c1cn(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C23H23N5O/c1-15-10-11-21-19(12-15)22(13-16(2)24-21)26-25-17(3)20-14-27(4)28(23(20)29)18-8-6-5-7-9-18/h5-14H,1-4H3,(H,24,26)/b25-17+
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1.09E+4n/an/an/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318450
PNG
(NSC89640 | US9624235, Compound 9)
Show SMILES O[NH+](O)c1cc(ccc1NCCCCC(NC(=C)C[N+]([O-])=O)C(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C15H21N5O8/c1-10(9-18(23)24)17-13(15(21)22)4-2-3-7-16-12-6-5-11(19(25)26)8-14(12)20(27)28/h5-6,8,13,16-17,27-28H,1-4,7,9H2,(H,21,22)/p+1
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1.30E+4n/an/an/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318451
PNG
(NSC107215 | US9624235, Compound 10)
Show SMILES C\C=C\C(=O)NCCCCNC(=O)\C=C\c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C17H21N3O4/c1-2-5-16(21)18-12-3-4-13-19-17(22)11-8-14-6-9-15(10-7-14)20(23)24/h2,5-11H,3-4,12-13H2,1H3,(H,18,21)(H,19,22)/b5-2+,11-8+
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1.70E+4n/an/an/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM92739
PNG
(NSC375491, 12 | US9624235, Compound 12)
Show SMILES COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3cc4OCOc4cc23)c(OC)c1
Show InChI InChI=1S/C24H24O6/c1-24(2)10-16(25)23-21(11-24)30-18-9-20-19(28-12-29-20)8-15(18)22(23)14-6-5-13(26-3)7-17(14)27-4/h5-9,22H,10-12H2,1-4H3
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3.20E+4n/an/an/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318455
PNG
(NSC402686 | US9624235, Compound 14)
Show SMILES O=C(\C=C(\Nc1ccccc1)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H17NO2/c24-21(17-10-4-1-5-11-17)16-20(23-19-14-8-3-9-15-19)22(25)18-12-6-2-7-13-18/h1-16,23H/b20-16+
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3.70E+4n/an/an/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318445
PNG
(NSC332389 | US9624235, Compound 3)
Show SMILES Cc1cc(N\N=C\c2ccc3OCOc3c2)c2cc3OCOc3cc2n1
Show InChI InChI=1S/C19H15N3O4/c1-11-4-15(13-6-18-19(26-10-25-18)7-14(13)21-11)22-20-8-12-2-3-16-17(5-12)24-9-23-16/h2-8H,9-10H2,1H3,(H,21,22)/b20-8+
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318446
PNG
(NSC332395 | US9624235, Compound 4)
Show SMILES CCn1c2ccccc2c2cc(\C=N\Nc3cc(C)nc4cc5OCOc5cc34)ccc12
Show InChI InChI=1S/C26H22N4O2/c1-3-30-23-7-5-4-6-18(23)19-11-17(8-9-24(19)30)14-27-29-22-10-16(2)28-21-13-26-25(12-20(21)22)31-15-32-26/h4-14H,3,15H2,1-2H3,(H,28,29)/b27-14+
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n/an/a 4.10E+3n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318443
PNG
(NSC332398 | US9624235, Compound 1)
Show SMILES C\C(=N/Nc1cc(C)nc2cc3OCOc3cc12)c1cn(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C23H21N5O3/c1-14-9-20(17-10-21-22(31-13-30-21)11-19(17)24-14)26-25-15(2)18-12-27(3)28(23(18)29)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,24,26)/b25-15+
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n/an/a 4.40E+3n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318444
PNG
(NSC332384 | US9624235, Compound 2)
Show SMILES COc1cccc(\C=N\Nc2cc(C)nc3cc4OCOc4cc23)c1
Show InChI InChI=1S/C19H17N3O3/c1-12-6-17(22-20-10-13-4-3-5-14(7-13)23-2)15-8-18-19(25-11-24-18)9-16(15)21-12/h3-10H,11H2,1-2H3,(H,21,22)/b20-10+
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n/an/a 1.01E+4n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM50303955
PNG
((E)-3-(5,6-Dimethoxy-3-methyl-14-dioxocyclohexa-25...)
Show SMILES CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(O)=O
Show InChI InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)
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US Patent
n/an/a 1.47E+4n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM318447
PNG
(NSC332396 | US9624235, Compound 5)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=O)c1\C=N\Nc1cc(C)nc2cc3OCOc3cc12
Show InChI InChI=1S/C22H19N5O3/c1-13-8-19(16-9-20-21(30-12-29-20)10-18(16)24-13)25-23-11-17-14(2)26-27(22(17)28)15-6-4-3-5-7-15/h3-11,26H,12H2,1-2H3,(H,24,25)/b23-11+
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n/an/a 3.44E+4n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM92742
PNG
(NSC332410, 8 | US9624235, Compound 8)
Show SMILES C\C(=N/Nc1cc(C)c2ccccc2n1)c1cn(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C22H21N5O/c1-15-13-21(23-20-12-8-7-11-18(15)20)25-24-16(2)19-14-26(3)27(22(19)28)17-9-5-4-6-10-17/h4-14H,1-3H3,(H,23,25)/b24-16+
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent


Assay Description
The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...


US Patent US9624235 (2017)

More data for this
Ligand-Target Pair