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PubMed code 19963390

Compile data set for download or QSAR
Found 20 hits of 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
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378673
PNG
(CHEMBL591472 | NSC-128609)
Show SMILES O=c1n(-c2cccc3c2ccc2c4ccccc4ccc32)c(=O)c2ccccc2c2ccccc12
Show InChI InChI=1S/C32H19NO2/c34-31-28-12-5-3-10-23(28)24-11-4-6-13-29(24)32(35)33(31)30-15-7-14-22-26-17-16-20-8-1-2-9-21(20)25(26)18-19-27(22)30/h1-19H
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n/an/a 5.00E+3n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378674
PNG
(CHEMBL601283)
Show SMILES CCOC(=O)CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1
Show InChI InChI=1S/C22H21FN2O5/c1-2-29-22(28)13-25(17-9-7-16(23)8-10-17)20(26)14-30-21(27)11-15-12-24-19-6-4-3-5-18(15)19/h3-10,12,24H,2,11,13-14H2,1H3
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n/an/a 7.94E+3n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.01% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50158383
PNG
(2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
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n/an/a 8.43E+3n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378674
PNG
(CHEMBL601283)
Show SMILES CCOC(=O)CN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1
Show InChI InChI=1S/C22H21FN2O5/c1-2-29-22(28)13-25(17-9-7-16(23)8-10-17)20(26)14-30-21(27)11-15-12-24-19-6-4-3-5-18(15)19/h3-10,12,24H,2,11,13-14H2,1H3
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n/an/a 1.12E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378672
PNG
(CHEMBL601298 | NSC-120686)
Show SMILES Fc1cccc(Cl)c1\C=N\N=C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C20H12ClFN2/c21-18-10-5-11-19(22)17(18)12-23-24-20-15-8-3-1-6-13(15)14-7-2-4-9-16(14)20/h1-12H/b23-12+
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n/an/a 1.40E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378675
PNG
(CHEMBL591964)
Show SMILES CCOc1cccc2cc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c(=O)oc12
Show InChI InChI=1S/C22H17NO6/c1-2-27-19-9-5-6-13-10-15(22(26)29-20(13)19)21(25)28-12-18(24)16-11-23-17-8-4-3-7-14(16)17/h3-11,23H,2,12H2,1H3
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n/an/a 1.41E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.01% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378675
PNG
(CHEMBL591964)
Show SMILES CCOc1cccc2cc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c(=O)oc12
Show InChI InChI=1S/C22H17NO6/c1-2-27-19-9-5-6-13-10-15(22(26)29-20(13)19)21(25)28-12-18(24)16-11-23-17-8-4-3-7-14(16)17/h3-11,23H,2,12H2,1H3
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n/an/a 2.24E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378676
PNG
(CHEMBL591965)
Show SMILES FC(F)(F)c1ccc(\C=C\C(=O)OC(C(=O)NC2CC2)c2ccccc2)cc1
Show InChI InChI=1S/C21H18F3NO3/c22-21(23,24)16-9-6-14(7-10-16)8-13-18(26)28-19(15-4-2-1-3-5-15)20(27)25-17-11-12-17/h1-10,13,17,19H,11-12H2,(H,25,27)/b13-8+
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n/an/a 3.16E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.01% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378671
PNG
(CHEMBL591237 | NSC-109131)
Show SMILES CSc1ncnc2N(CC(=O)[C@H]3CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]34C)CNc12
Show InChI InChI=1S/C27H36N4O2S/c1-26-10-8-17(32)12-16(26)4-5-18-19-6-7-21(27(19,2)11-9-20(18)26)22(33)13-31-15-30-23-24(31)28-14-29-25(23)34-3/h12,14,18-21,30H,4-11,13,15H2,1-3H3/t18-,19-,20-,21+,26-,27-/m0/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378677
PNG
(CHEMBL591966)
Show SMILES O=C(OCc1cn2ccccc2n1)c1c2CCCc2nc2ccccc12
Show InChI InChI=1S/C21H17N3O2/c25-21(26-13-14-12-24-11-4-3-10-19(24)22-14)20-15-6-1-2-8-17(15)23-18-9-5-7-16(18)20/h1-4,6,8,10-12H,5,7,9,13H2
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n/an/a 3.55E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.01% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378678
PNG
(CHEMBL590542)
Show SMILES CCOC(=O)c1sc(nc1C)N1C(c2c(oc3ccc(F)cc3c2=O)C1=O)c1ccc(C)cc1
Show InChI InChI=1S/C25H19FN2O5S/c1-4-32-24(31)22-13(3)27-25(34-22)28-19(14-7-5-12(2)6-8-14)18-20(29)16-11-15(26)9-10-17(16)33-21(18)23(28)30/h5-11,19H,4H2,1-3H3
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n/an/a 4.47E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.01% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378676
PNG
(CHEMBL591965)
Show SMILES FC(F)(F)c1ccc(\C=C\C(=O)OC(C(=O)NC2CC2)c2ccccc2)cc1
Show InChI InChI=1S/C21H18F3NO3/c22-21(23,24)16-9-6-14(7-10-16)8-13-18(26)28-19(15-4-2-1-3-5-15)20(27)25-17-11-12-17/h1-10,13,17,19H,11-12H2,(H,25,27)/b13-8+
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n/an/a 4.47E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378679
PNG
(CHEMBL590803)
Show SMILES COC(=O)c1ccc(COc2ccc(cc2OC)C2Nc3ccccc3C(=O)N2C2CC2)cc1
Show InChI InChI=1S/C27H26N2O5/c1-32-24-15-19(11-14-23(24)34-16-17-7-9-18(10-8-17)27(31)33-2)25-28-22-6-4-3-5-21(22)26(30)29(25)20-12-13-20/h3-11,14-15,20,25,28H,12-13,16H2,1-2H3
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n/an/a 4.47E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.01% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378677
PNG
(CHEMBL591966)
Show SMILES O=C(OCc1cn2ccccc2n1)c1c2CCCc2nc2ccccc12
Show InChI InChI=1S/C21H17N3O2/c25-21(26-13-14-12-24-11-4-3-10-19(24)22-14)20-15-6-1-2-8-17(15)23-18-9-5-7-16(18)20/h1-4,6,8,10-12H,5,7,9,13H2
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n/an/a 5.01E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378678
PNG
(CHEMBL590542)
Show SMILES CCOC(=O)c1sc(nc1C)N1C(c2c(oc3ccc(F)cc3c2=O)C1=O)c1ccc(C)cc1
Show InChI InChI=1S/C25H19FN2O5S/c1-4-32-24(31)22-13(3)27-25(34-22)28-19(14-7-5-12(2)6-8-14)18-20(29)16-11-15(26)9-10-17(16)33-21(18)23(28)30/h5-11,19H,4H2,1-3H3
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n/an/a 5.01E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378680
PNG
(CHEMBL590804)
Show SMILES COc1cc(\C=C\C(=O)OC(C(=O)N2CCCCC2)c2ccccc2)ccc1O
Show InChI InChI=1S/C23H25NO5/c1-28-20-16-17(10-12-19(20)25)11-13-21(26)29-22(18-8-4-2-5-9-18)23(27)24-14-6-3-7-15-24/h2,4-5,8-13,16,22,25H,3,6-7,14-15H2,1H3/b13-11+
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n/an/a 7.08E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378680
PNG
(CHEMBL590804)
Show SMILES COc1cc(\C=C\C(=O)OC(C(=O)N2CCCCC2)c2ccccc2)ccc1O
Show InChI InChI=1S/C23H25NO5/c1-28-20-16-17(10-12-19(20)25)11-13-21(26)29-22(18-8-4-2-5-9-18)23(27)24-14-6-3-7-15-24/h2,4-5,8-13,16,22,25H,3,6-7,14-15H2,1H3/b13-11+
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n/an/a 7.94E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.01% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378681
PNG
(CHEMBL600867)
Show SMILES Cc1cc(C)nc(N=CC(C#N)C(=O)c2cccc(CSc3ccccc3)c2)n1
Show InChI InChI=1S/C23H20N4OS/c1-16-11-17(2)27-23(26-16)25-14-20(13-24)22(28)19-8-6-7-18(12-19)15-29-21-9-4-3-5-10-21/h3-12,14,20H,15H2,1-2H3
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National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378679
PNG
(CHEMBL590803)
Show SMILES COC(=O)c1ccc(COc2ccc(cc2OC)C2Nc3ccccc3C(=O)N2C2CC2)cc1
Show InChI InChI=1S/C27H26N2O5/c1-32-24-15-19(11-14-23(24)34-16-17-7-9-18(10-8-17)27(31)33-2)25-28-22-6-4-3-5-21(22)26(30)29(25)20-12-13-20/h3-11,14-15,20,25,28H,12-13,16H2,1-2H3
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.91E+4n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.05% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50378681
PNG
(CHEMBL600867)
Show SMILES Cc1cc(C)nc(N=CC(C#N)C(=O)c2cccc(CSc3ccccc3)c2)n1
Show InChI InChI=1S/C23H20N4OS/c1-16-11-17(2)27-23(26-16)25-14-20(13-24)22(28)19-8-6-7-18(12-19)15-29-21-9-4-3-5-10-21/h3-12,14,20H,15H2,1-2H3
PDB

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UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay in presence of 0.01% Tween-20


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%