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PubMed code 30336023

Compile data set for download or QSAR
Found 14 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


(Homo sapiens (Human))
BDBM50450516
PNG
(CHEMBL4163805)
Show SMILES COc1cc2c(OCCN3CCCC3)nc3c4cc5OCOc5cc4ccc3c2cc1OC
Show InChI InChI=1S/C26H26N2O5/c1-29-21-13-19-17-6-5-16-11-23-24(33-15-32-23)12-18(16)25(17)27-26(20(19)14-22(21)30-2)31-10-9-28-7-3-4-8-28/h5-6,11-14H,3-4,7-10,15H2,1-2H3
PDB

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n/an/a 7.00E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP1 using 5'FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluo...


J Med Chem 61: 9908-9930 (2018)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50450516
PNG
(CHEMBL4163805)
Show SMILES COc1cc2c(OCCN3CCCC3)nc3c4cc5OCOc5cc4ccc3c2cc1OC
Show InChI InChI=1S/C26H26N2O5/c1-29-21-13-19-17-6-5-16-11-23-24(33-15-32-23)12-18(16)25(17)27-26(20(19)14-22(21)30-2)31-10-9-28-7-3-4-8-28/h5-6,11-14H,3-4,7-10,15H2,1-2H3
PDB

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n/an/a 8.20E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP1 using 5'-32P-labeled N14Y as substrate after 15 mins by PAGE analysis


J Med Chem 61: 9908-9930 (2018)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50450517
PNG
(CHEMBL4171033)
Show SMILES COc1cc2c(OCCCN(C)C)nc3c4cc5OCOc5cc4ccc3c2cc1OC
Show InChI InChI=1S/C25H26N2O5/c1-27(2)8-5-9-30-25-19-13-21(29-4)20(28-3)12-18(19)16-7-6-15-10-22-23(32-14-31-22)11-17(15)24(16)26-25/h6-7,10-13H,5,8-9,14H2,1-4H3
PDB

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n/an/a 1.30E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP1 using 5'-32P-labeled N14Y as substrate after 15 mins by PAGE analysis


J Med Chem 61: 9908-9930 (2018)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50450519
PNG
(CHEMBL4174471)
Show SMILES CCN(CC)CCCOc1nc2c3cc4OCOc4cc3ccc2c2cc(OC)c(OC)cc12
Show InChI InChI=1S/C27H30N2O5/c1-5-29(6-2)10-7-11-32-27-21-15-23(31-4)22(30-3)14-20(21)18-9-8-17-12-24-25(34-16-33-24)13-19(17)26(18)28-27/h8-9,12-15H,5-7,10-11,16H2,1-4H3
PDB

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n/an/a 1.50E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP1 using 5'FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluo...


J Med Chem 61: 9908-9930 (2018)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50450515
PNG
(CHEMBL4175525)
Show SMILES COc1cc2c(OCCN(C)C)nc3c(ccc4cc5OCOc5cc34)c2cc1OC
Show InChI InChI=1S/C24H24N2O5/c1-26(2)7-8-29-24-18-12-20(28-4)19(27-3)11-17(18)15-6-5-14-9-21-22(31-13-30-21)10-16(14)23(15)25-24/h5-6,9-12H,7-8,13H2,1-4H3
PDB

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n/an/a 1.60E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP1 using 5'-32P-labeled N14Y as substrate after 15 mins by PAGE analysis


J Med Chem 61: 9908-9930 (2018)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50450517
PNG
(CHEMBL4171033)
Show SMILES COc1cc2c(OCCCN(C)C)nc3c4cc5OCOc5cc4ccc3c2cc1OC
Show InChI InChI=1S/C25H26N2O5/c1-27(2)8-5-9-30-25-19-13-21(29-4)20(28-3)12-18(19)16-7-6-15-10-22-23(32-14-31-22)11-17(15)24(16)26-25/h6-7,10-13H,5,8-9,14H2,1-4H3
PDB

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n/an/a 1.80E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP1 using 5'FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluo...


J Med Chem 61: 9908-9930 (2018)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50450521
PNG
(CHEMBL4163754)
Show SMILES COc1cc2c(OCCCN3CCCCC3)nc3c4cc5OCOc5cc4ccc3c2cc1OC
Show InChI InChI=1S/C28H30N2O5/c1-31-23-15-21-19-8-7-18-13-25-26(35-17-34-25)14-20(18)27(19)29-28(22(21)16-24(23)32-2)33-12-6-11-30-9-4-3-5-10-30/h7-8,13-16H,3-6,9-12,17H2,1-2H3
PDB

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n/an/a 1.90E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP1 using 5'FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluo...


J Med Chem 61: 9908-9930 (2018)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50450521
PNG
(CHEMBL4163754)
Show SMILES COc1cc2c(OCCCN3CCCCC3)nc3c4cc5OCOc5cc4ccc3c2cc1OC
Show InChI InChI=1S/C28H30N2O5/c1-31-23-15-21-19-8-7-18-13-25-26(35-17-34-25)14-20(18)27(19)29-28(22(21)16-24(23)32-2)33-12-6-11-30-9-4-3-5-10-30/h7-8,13-16H,3-6,9-12,17H2,1-2H3
PDB

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n/an/a 2.00E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP1 using 5'-32P-labeled N14Y as substrate after 15 mins by PAGE analysis


J Med Chem 61: 9908-9930 (2018)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50450520
PNG
(CHEMBL4169150)
Show SMILES COc1cc2c(OCCCN3CCCC3)nc3c4cc5OCOc5cc4ccc3c2cc1OC
Show InChI InChI=1S/C27H28N2O5/c1-30-22-14-20-18-7-6-17-12-24-25(34-16-33-24)13-19(17)26(18)28-27(21(20)15-23(22)31-2)32-11-5-10-29-8-3-4-9-29/h6-7,12-15H,3-5,8-11,16H2,1-2H3
PDB

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n/an/a 2.00E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP1 using 5'FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluo...


J Med Chem 61: 9908-9930 (2018)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50450520
PNG
(CHEMBL4169150)
Show SMILES COc1cc2c(OCCCN3CCCC3)nc3c4cc5OCOc5cc4ccc3c2cc1OC
Show InChI InChI=1S/C27H28N2O5/c1-30-22-14-20-18-7-6-17-12-24-25(34-16-33-24)13-19(17)26(18)28-27(21(20)15-23(22)31-2)32-11-5-10-29-8-3-4-9-29/h6-7,12-15H,3-5,8-11,16H2,1-2H3
PDB

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n/an/a 2.10E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP1 using 5'-32P-labeled N14Y as substrate after 15 mins by PAGE analysis


J Med Chem 61: 9908-9930 (2018)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50450515
PNG
(CHEMBL4175525)
Show SMILES COc1cc2c(OCCN(C)C)nc3c(ccc4cc5OCOc5cc34)c2cc1OC
Show InChI InChI=1S/C24H24N2O5/c1-26(2)7-8-29-24-18-12-20(28-4)19(27-3)11-17(18)15-6-5-14-9-21-22(31-13-30-21)10-16(14)23(15)25-24/h5-6,9-12H,7-8,13H2,1-4H3
PDB

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n/an/a 2.40E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP1 using 5'FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluo...


J Med Chem 61: 9908-9930 (2018)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50450519
PNG
(CHEMBL4174471)
Show SMILES CCN(CC)CCCOc1nc2c3cc4OCOc4cc3ccc2c2cc(OC)c(OC)cc12
Show InChI InChI=1S/C27H30N2O5/c1-5-29(6-2)10-7-11-32-27-21-15-23(31-4)22(30-3)14-20(21)18-9-8-17-12-24-25(34-16-33-24)13-19(17)26(18)28-27/h8-9,12-15H,5-7,10-11,16H2,1-4H3
PDB

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n/an/a 2.70E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP1 using 5'-32P-labeled N14Y as substrate after 15 mins by PAGE analysis


J Med Chem 61: 9908-9930 (2018)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50450518
PNG
(CHEMBL4160427)
Show SMILES CCN(CC)CCOc1nc2c3cc4OCOc4cc3ccc2c2cc(OC)c(OC)cc12
Show InChI InChI=1S/C26H28N2O5/c1-5-28(6-2)9-10-31-26-20-14-22(30-4)21(29-3)13-19(20)17-8-7-16-11-23-24(33-15-32-23)12-18(16)25(17)27-26/h7-8,11-14H,5-6,9-10,15H2,1-4H3
PDB

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n/an/a 4.00E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP1 using 5'-32P-labeled N14Y as substrate after 15 mins by PAGE analysis


J Med Chem 61: 9908-9930 (2018)

More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50450518
PNG
(CHEMBL4160427)
Show SMILES CCN(CC)CCOc1nc2c3cc4OCOc4cc3ccc2c2cc(OC)c(OC)cc12
Show InChI InChI=1S/C26H28N2O5/c1-5-28(6-2)9-10-31-26-20-14-22(30-4)21(29-3)13-19(20)17-8-7-16-11-23-24(33-15-32-23)12-18(16)25(17)27-26/h7-8,11-14H,5-6,9-10,15H2,1-4H3
PDB

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n/an/a 5.80E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP1 using 5'FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluo...


J Med Chem 61: 9908-9930 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%