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Compile Data Set for Download or QSAR

Found 623 hits Enz. Inhib. hit(s) with Target = 'Tyrosyl-DNA phosphodiesterase 1'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50388546
PNG
(CHEMBL213072 | CHEMBL333363)
Show SMILES NCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O
Show InChI InChI=1S/C19H16N2O2/c20-10-5-11-21-17-13-7-2-3-8-14(13)18(22)16(17)12-6-1-4-9-15(12)19(21)23/h1-4,6-9H,5,10-11,20H2
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3.19E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant Tdp1 after 1 hr by FRET assay


J Med Chem 55: 4457-78 (2012)


Article DOI: 10.1021/jm300335n
BindingDB Entry DOI: 10.7270/Q2SB46TZ
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50008923
PNG
((S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O
Show InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
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n/an/a 0n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...


J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50534270
PNG
(CHEMBL4464463)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(CNc2ccc(cc2)S(=O)(=O)Nc2nc(C)cc(C)n2)CC1
Show InChI InChI=1S/C29H32FN7O5S/c1-4-36-16-23(28(39)40)27(38)22-14-24(30)26(15-25(22)36)37-11-9-35(10-12-37)17-31-20-5-7-21(8-6-20)43(41,42)34-29-32-18(2)13-19(3)33-29/h5-8,13-16,31H,4,9-12,17H2,1-3H3,(H,39,40)(H,32,33,34)
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n/an/a 5n/an/an/an/an/an/a



Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-32P-labeled N14Y DNA substrate incubated for 15 mins by PAGE analysis


Bioorg Med Chem 24: 5017-5027 (2016)


Article DOI: 10.1016/j.bmc.2016.09.045
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
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 12n/an/an/an/an/an/a



Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-32P-labeled N14Y DNA substrate incubated for 20 mins by PAGE analysis


Bioorg Med Chem 24: 5017-5027 (2016)


Article DOI: 10.1016/j.bmc.2016.09.045
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
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 22n/an/an/an/an/an/a



Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) expressed in Escherichia coli Rosetta2(DE3) using 3'-FITC labeled 13-mer DNA as substrate by Gyrasol ...


Bioorg Med Chem 24: 5017-5027 (2016)


Article DOI: 10.1016/j.bmc.2016.09.045
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50534268
PNG
(CHEMBL4571632)
Show SMILES COc1c(N2CCN(CNc3ccc(cc3)S(=O)(=O)Nc3nc(C)cc(C)n3)C(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C32H36FN7O6S/c1-18-13-19(2)36-32(35-18)37-47(44,45)23-9-5-21(6-10-23)34-17-39-12-11-38(15-20(39)3)28-26(33)14-24-27(30(28)46-4)40(22-7-8-22)16-25(29(24)41)31(42)43/h5-6,9-10,13-14,16,20,22,34H,7-8,11-12,15,17H2,1-4H3,(H,42,43)(H,35,36,37)
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n/an/a 22n/an/an/an/an/an/a



Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-32P-labeled N14Y DNA substrate incubated for 15 mins by PAGE analysis


Bioorg Med Chem 24: 5017-5027 (2016)


Article DOI: 10.1016/j.bmc.2016.09.045
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50463376
PNG
(CHEMBL4244758)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c4C(=O)\C(Oc4c(C)c(O)c3[C@@]2(C)C1=O)=C\c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C33H34O8/c1-14-25(36)24-29(41-21-13-19(35)22(15(2)34)30(39)33(21,24)9)23-27(38)20(40-28(14)23)11-16-10-17(31(3,4)5)12-18(26(16)37)32(6,7)8/h10-13,35-37H,1-9H3/b20-11-/t33-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


Bioorg Med Chem 26: 4470-4480 (2018)


Article DOI: 10.1016/j.bmc.2018.07.039
BindingDB Entry DOI: 10.7270/Q27W6FVM
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507151
PNG
(CHEMBL4438274)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(Br)cc4)n3)[C@@]2(C)C1=O
Show InChI InChI=1S/C26H20BrN3O6S/c1-11-21(33)19(15-10-37-25(29-15)30-28-9-13-4-6-14(27)7-5-13)23-20(22(11)34)26(3)17(36-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,29,30)/b28-9+/t26-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507140
PNG
(CHEMBL4440514)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(cc4)[N+]([O-])=O)n3)[C@@]2(C)C1=O
Show InChI InChI=1S/C26H20N4O8S/c1-11-21(33)19(15-10-39-25(28-15)29-27-9-13-4-6-14(7-5-13)30(36)37)23-20(22(11)34)26(3)17(38-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,28,29)/b27-9+/t26-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50463381
PNG
(CHEMBL4241424)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c4C(=O)\C(Oc4c(C)c(O)c3[C@@]2(C)C1=O)=C\c1ccc(Br)s1
Show InChI InChI=1S/C23H15BrO7S/c1-8-18(27)17-21(31-13-7-11(26)15(9(2)25)22(29)23(13,17)3)16-19(28)12(30-20(8)16)6-10-4-5-14(24)32-10/h4-7,26-27H,1-3H3/b12-6-/t23-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


Bioorg Med Chem 26: 4470-4480 (2018)


Article DOI: 10.1016/j.bmc.2018.07.039
BindingDB Entry DOI: 10.7270/Q27W6FVM
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50463368
PNG
(CHEMBL4250901)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c4C(=O)\C(Oc4c(C)c(O)c3[C@]2(C)C1=O)=C\c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C33H34O8/c1-14-25(36)24-29(41-21-13-19(35)22(15(2)34)30(39)33(21,24)9)23-27(38)20(40-28(14)23)11-16-10-17(31(3,4)5)12-18(26(16)37)32(6,7)8/h10-13,35-37H,1-9H3/b20-11-/t33-/m1/s1
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n/an/a 64n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


Bioorg Med Chem 26: 4470-4480 (2018)


Article DOI: 10.1016/j.bmc.2018.07.039
BindingDB Entry DOI: 10.7270/Q27W6FVM
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507150
PNG
(CHEMBL4440114)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(Cl)cc4)n3)[C@@]2(C)C1=O
Show InChI InChI=1S/C26H20ClN3O6S/c1-11-21(33)19(15-10-37-25(29-15)30-28-9-13-4-6-14(27)7-5-13)23-20(22(11)34)26(3)17(36-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,29,30)/b28-9+/t26-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50463384
PNG
(CHEMBL4242066)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c4C(=O)\C(Oc4c(C)c(O)c3[C@]2(C)C1=O)=C\c1ccc(Br)s1
Show InChI InChI=1S/C23H15BrO7S/c1-8-18(27)17-21(31-13-7-11(26)15(9(2)25)22(29)23(13,17)3)16-19(28)12(30-20(8)16)6-10-4-5-14(24)32-10/h4-7,26-27H,1-3H3/b12-6-/t23-/m1/s1
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n/an/a 81n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


Bioorg Med Chem 26: 4470-4480 (2018)


Article DOI: 10.1016/j.bmc.2018.07.039
BindingDB Entry DOI: 10.7270/Q27W6FVM
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507155
PNG
(CHEMBL4587610)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4cccc(c4)[N+]([O-])=O)n3)[C@@]2(C)C1=O
Show InChI InChI=1S/C26H20N4O8S/c1-11-21(33)19(15-10-39-25(28-15)29-27-9-13-5-4-6-14(7-13)30(36)37)23-20(22(11)34)26(3)17(38-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,28,29)/b27-9+/t26-/m0/s1
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n/an/a 86n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50530468
PNG
(CHEMBL4436247)
Show SMILES CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)NCC4(C)CC(CC(C)(C)C4)NC(=O)NC[C@]4(C)CCC[C@@]5(C)[C@H]4CCc4cc(ccc54)C(C)C)CCC[C@]23C)c1
Show InChI InChI=1S/C52H80N4O2/c1-34(2)36-14-18-41-38(26-36)16-20-43-49(8,22-12-24-51(41,43)10)32-54-45(57)53-31-48(7)29-40(28-47(5,6)30-48)56-46(58)55-33-50(9)23-13-25-52(11)42-19-15-37(35(3)4)27-39(42)17-21-44(50)52/h14-15,18-19,26-27,34-35,40,43-44H,12-13,16-17,20-25,28-33H2,1-11H3,(H2,53,54,57)(H2,55,56,58)/t40?,43-,44-,48?,49-,50-,51+,52+/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


J Nat Prod 82: 2443-2450 (2019)


Article DOI: 10.1021/acs.jnatprod.8b01095
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50530468
PNG
(CHEMBL4436247)
Show SMILES CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)NCC4(C)CC(CC(C)(C)C4)NC(=O)NC[C@]4(C)CCC[C@@]5(C)[C@H]4CCc4cc(ccc54)C(C)C)CCC[C@]23C)c1
Show InChI InChI=1S/C52H80N4O2/c1-34(2)36-14-18-41-38(26-36)16-20-43-49(8,22-12-24-51(41,43)10)32-54-45(57)53-31-48(7)29-40(28-47(5,6)30-48)56-46(58)55-33-50(9)23-13-25-52(11)42-19-15-37(35(3)4)27-39(42)17-21-44(50)52/h14-15,18-19,26-27,34-35,40,43-44H,12-13,16-17,20-25,28-33H2,1-11H3,(H2,53,54,57)(H2,55,56,58)/t40?,43-,44-,48?,49-,50-,51+,52+/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


J Nat Prod 82: 2443-2450 (2019)


Article DOI: 10.1021/acs.jnatprod.8b01095
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50540219
PNG
(CHEMBL4642359)
Show SMILES Clc1cccc(Cl)c1COc1ccc2c(cc(=O)oc2c1)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C25H14Cl2O5/c26-20-5-3-6-21(27)19(20)13-30-15-8-9-16-17(12-24(28)31-23(16)11-15)18-10-14-4-1-2-7-22(14)32-25(18)29/h1-12H,13H2
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n/an/a 99n/an/an/an/an/an/a



Siberian Branch of Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based ass...


Bioorg Med Chem 28: (2020)

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


(Homo sapiens (Human))
BDBM50530462
PNG
(CHEMBL4435210)
Show SMILES CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)NC45CC6CC(CC(C6)C4)C5)CCC[C@]23C)c1
Show InChI InChI=1S/C31H46N2O/c1-20(2)24-6-8-26-25(15-24)7-9-27-29(3,10-5-11-30(26,27)4)19-32-28(34)33-31-16-21-12-22(17-31)14-23(13-21)18-31/h6,8,15,20-23,27H,5,7,9-14,16-19H2,1-4H3,(H2,32,33,34)/t21?,22?,23?,27-,29-,30+,31?/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


J Nat Prod 82: 2443-2450 (2019)


Article DOI: 10.1021/acs.jnatprod.8b01095
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50530462
PNG
(CHEMBL4435210)
Show SMILES CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)NC45CC6CC(CC(C6)C4)C5)CCC[C@]23C)c1
Show InChI InChI=1S/C31H46N2O/c1-20(2)24-6-8-26-25(15-24)7-9-27-29(3,10-5-11-30(26,27)4)19-32-28(34)33-31-16-21-12-22(17-31)14-23(13-21)18-31/h6,8,15,20-23,27H,5,7,9-14,16-19H2,1-4H3,(H2,32,33,34)/t21?,22?,23?,27-,29-,30+,31?/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


J Nat Prod 82: 2443-2450 (2019)


Article DOI: 10.1021/acs.jnatprod.8b01095
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM11995
PNG
(2-chloro-5-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic ac...)
Show SMILES Cc1ccc(C)n1-c1ccc(Cl)c(c1)C(O)=O
Show InChI InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17)
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n/an/a 110n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Tdp1 (unknown origin)


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50530469
PNG
(CHEMBL4442276)
Show SMILES CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)Nc4ccc(C)c(NC(=O)NC[C@]5(C)CCC[C@@]6(C)[C@H]5CCc5cc(ccc65)C(C)C)c4)CCC[C@]23C)c1
Show InChI InChI=1S/C49H68N4O2/c1-31(2)34-13-18-39-36(26-34)15-20-42-46(6,22-10-24-48(39,42)8)29-50-44(54)52-38-17-12-33(5)41(28-38)53-45(55)51-30-47(7)23-11-25-49(9)40-19-14-35(32(3)4)27-37(40)16-21-43(47)49/h12-14,17-19,26-28,31-32,42-43H,10-11,15-16,20-25,29-30H2,1-9H3,(H2,50,52,54)(H2,51,53,55)/t42-,43-,46-,47-,48+,49+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


J Nat Prod 82: 2443-2450 (2019)


Article DOI: 10.1021/acs.jnatprod.8b01095
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50530469
PNG
(CHEMBL4442276)
Show SMILES CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)Nc4ccc(C)c(NC(=O)NC[C@]5(C)CCC[C@@]6(C)[C@H]5CCc5cc(ccc65)C(C)C)c4)CCC[C@]23C)c1
Show InChI InChI=1S/C49H68N4O2/c1-31(2)34-13-18-39-36(26-34)15-20-42-46(6,22-10-24-48(39,42)8)29-50-44(54)52-38-17-12-33(5)41(28-38)53-45(55)51-30-47(7)23-11-25-49(9)40-19-14-35(32(3)4)27-37(40)16-21-43(47)49/h12-14,17-19,26-28,31-32,42-43H,10-11,15-16,20-25,29-30H2,1-9H3,(H2,50,52,54)(H2,51,53,55)/t42-,43-,46-,47-,48+,49+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


J Nat Prod 82: 2443-2450 (2019)


Article DOI: 10.1021/acs.jnatprod.8b01095
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50463372
PNG
(CHEMBL3356739)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c4C(=O)\C(Oc4c(C)c(O)c3[C@@]2(C)C1=O)=C\c1ccc(Br)cc1
Show InChI InChI=1S/C25H17BrO7/c1-10-20(29)19-23(33-16-9-14(28)17(11(2)27)24(31)25(16,19)3)18-21(30)15(32-22(10)18)8-12-4-6-13(26)7-5-12/h4-9,28-29H,1-3H3/b15-8-/t25-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


Bioorg Med Chem 26: 4470-4480 (2018)


Article DOI: 10.1016/j.bmc.2018.07.039
BindingDB Entry DOI: 10.7270/Q27W6FVM
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507156
PNG
(CHEMBL4475772)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(F)cc4)n3)[C@@]2(C)C1=O
Show InChI InChI=1S/C26H20FN3O6S/c1-11-21(33)19(15-10-37-25(29-15)30-28-9-13-4-6-14(27)7-5-13)23-20(22(11)34)26(3)17(36-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,29,30)/b28-9+/t26-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507139
PNG
(CHEMBL4446104)
Show SMILES COc1ccc(\C=N\Nc2nc(cs2)-c2c3OC4=CC(O)=C(C(C)=O)C(=O)[C@]4(C)c3c(O)c(C)c2O)cc1
Show InChI InChI=1S/C27H23N3O7S/c1-12-22(33)20(16-11-38-26(29-16)30-28-10-14-5-7-15(36-4)8-6-14)24-21(23(12)34)27(3)18(37-24)9-17(32)19(13(2)31)25(27)35/h5-11,32-34H,1-4H3,(H,29,30)/b28-10+/t27-/m0/s1
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n/an/a 158n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50232848
PNG
(CHEMBL4084310)
Show SMILES CC(=O)c1c2OC3=CC(=O)\C(=C(\C)NCCCc4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)C(=O)C3(C)c2c(O)c(C)c1O
Show InChI InChI=1S/C35H43NO7/c1-17-28(39)26(19(3)37)31-27(29(17)40)35(10)24(43-31)16-23(38)25(32(35)42)18(2)36-13-11-12-20-14-21(33(4,5)6)30(41)22(15-20)34(7,8)9/h14-16,36,39-41H,11-13H2,1-10H3/b25-18+
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n/an/a 160n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimet...


J Nat Prod 79: 2961-2967 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00979
BindingDB Entry DOI: 10.7270/Q20C4Z0H
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50463379
PNG
(CHEMBL4243917)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c4C(=O)\C(Oc4c(C)c(O)c3[C@@]2(C)C1=O)=C\c1ccc(C)o1
Show InChI InChI=1S/C24H18O8/c1-9-5-6-12(30-9)7-14-20(28)17-21(31-14)10(2)19(27)18-22(17)32-15-8-13(26)16(11(3)25)23(29)24(15,18)4/h5-8,26-27H,1-4H3/b14-7-/t24-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


Bioorg Med Chem 26: 4470-4480 (2018)


Article DOI: 10.1016/j.bmc.2018.07.039
BindingDB Entry DOI: 10.7270/Q27W6FVM
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507153
PNG
(CHEMBL4551119)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccccc4)n3)[C@@]2(C)C1=O
Show InChI InChI=1S/C26H21N3O6S/c1-12-21(32)19(15-11-36-25(28-15)29-27-10-14-7-5-4-6-8-14)23-20(22(12)33)26(3)17(35-23)9-16(31)18(13(2)30)24(26)34/h4-11,31-33H,1-3H3,(H,28,29)/b27-10+/t26-/m0/s1
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n/an/a 172n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50530467
PNG
(CHEMBL4467521)
Show SMILES CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)NCCCCCCNC(=O)NC[C@]4(C)CCC[C@@]5(C)[C@H]4CCc4cc(ccc54)C(C)C)CCC[C@]23C)c1
Show InChI InChI=1S/C48H74N4O2/c1-33(2)35-15-19-39-37(29-35)17-21-41-45(5,23-13-25-47(39,41)7)31-51-43(53)49-27-11-9-10-12-28-50-44(54)52-32-46(6)24-14-26-48(8)40-20-16-36(34(3)4)30-38(40)18-22-42(46)48/h15-16,19-20,29-30,33-34,41-42H,9-14,17-18,21-28,31-32H2,1-8H3,(H2,49,51,53)(H2,50,52,54)/t41-,42-,45-,46-,47+,48+/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


J Nat Prod 82: 2443-2450 (2019)


Article DOI: 10.1021/acs.jnatprod.8b01095
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50530467
PNG
(CHEMBL4467521)
Show SMILES CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)NCCCCCCNC(=O)NC[C@]4(C)CCC[C@@]5(C)[C@H]4CCc4cc(ccc54)C(C)C)CCC[C@]23C)c1
Show InChI InChI=1S/C48H74N4O2/c1-33(2)35-15-19-39-37(29-35)17-21-41-45(5,23-13-25-47(39,41)7)31-51-43(53)49-27-11-9-10-12-28-50-44(54)52-32-46(6)24-14-26-48(8)40-20-16-36(34(3)4)30-38(40)18-22-42(46)48/h15-16,19-20,29-30,33-34,41-42H,9-14,17-18,21-28,31-32H2,1-8H3,(H2,49,51,53)(H2,50,52,54)/t41-,42-,45-,46-,47+,48+/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


J Nat Prod 82: 2443-2450 (2019)


Article DOI: 10.1021/acs.jnatprod.8b01095
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50232847
PNG
(CHEMBL4090202)
Show SMILES CC(=O)c1c2OC3=CC(=O)\C(=C(\C)NCCc4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)C(=O)C3(C)c2c(O)c(C)c1O
Show InChI InChI=1S/C34H41NO7/c1-16-27(38)25(18(3)36)30-26(28(16)39)34(10)23(42-30)15-22(37)24(31(34)41)17(2)35-12-11-19-13-20(32(4,5)6)29(40)21(14-19)33(7,8)9/h13-15,35,38-40H,11-12H2,1-10H3/b24-17+
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n/an/a 190n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimet...


J Nat Prod 79: 2961-2967 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00979
BindingDB Entry DOI: 10.7270/Q20C4Z0H
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507152
PNG
(CHEMBL4436400)
Show SMILES COc1cc(\C=N\Nc2nc(cs2)-c2c3OC4=CC(O)=C(C(C)=O)C(=O)[C@]4(C)c3c(O)c(C)c2O)ccc1O
Show InChI InChI=1S/C27H23N3O8S/c1-11-22(34)20(14-10-39-26(29-14)30-28-9-13-5-6-15(32)17(7-13)37-4)24-21(23(11)35)27(3)18(38-24)8-16(33)19(12(2)31)25(27)36/h5-10,32-35H,1-4H3,(H,29,30)/b28-9+/t27-/m0/s1
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n/an/a 192n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50067508
PNG
(CHEMBL3401896)
Show SMILES CCCCN(CCCC)CC(=O)Nc1cc(cc2SSSSSc12)C(F)(F)F
Show InChI InChI=1S/C17H23F3N2OS5/c1-3-5-7-22(8-6-4-2)11-15(23)21-13-9-12(17(18,19)20)10-14-16(13)25-27-28-26-24-14/h9-10H,3-8,11H2,1-2H3,(H,21,23)
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n/an/a 220n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) assessed as increase in fluorescence


Bioorg Med Chem 23: 2044-52 (2015)


Article DOI: 10.1016/j.bmc.2015.03.020
BindingDB Entry DOI: 10.7270/Q2ZW1NMK
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50463373
PNG
(CHEMBL4250945)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c4C(=O)\C(Oc4c(C)c(O)c3[C@@]2(C)C1=O)=C\c1ccccc1Br
Show InChI InChI=1S/C25H17BrO7/c1-10-20(29)19-23(33-16-9-14(28)17(11(2)27)24(31)25(16,19)3)18-21(30)15(32-22(10)18)8-12-6-4-5-7-13(12)26/h4-9,28-29H,1-3H3/b15-8-/t25-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


Bioorg Med Chem 26: 4470-4480 (2018)


Article DOI: 10.1016/j.bmc.2018.07.039
BindingDB Entry DOI: 10.7270/Q27W6FVM
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50463364
PNG
(CHEMBL4249351)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c4C(=O)\C(Oc4c(C)c(O)c3[C@@]2(C)C1=O)=C\c1cccc(Br)c1
Show InChI InChI=1S/C25H17BrO7/c1-10-20(29)19-23(33-16-9-14(28)17(11(2)27)24(31)25(16,19)3)18-21(30)15(32-22(10)18)8-12-5-4-6-13(26)7-12/h4-9,28-29H,1-3H3/b15-8-/t25-/m0/s1
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n/an/a 232n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


Bioorg Med Chem 26: 4470-4480 (2018)


Article DOI: 10.1016/j.bmc.2018.07.039
BindingDB Entry DOI: 10.7270/Q27W6FVM
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50232843
PNG
(CHEMBL2207624)
Show SMILES CC(=O)c1c2OC3=CC(=O)\C(=C(\C)Nc4ccc(Br)cc4)C(=O)[C@]3(C)c2c(O)c(C)c1O
Show InChI InChI=1S/C24H20BrNO6/c1-10-20(29)18(12(3)27)22-19(21(10)30)24(4)16(32-22)9-15(28)17(23(24)31)11(2)26-14-7-5-13(25)6-8-14/h5-9,26,29-30H,1-4H3/b17-11+/t24-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimet...


J Nat Prod 79: 2961-2967 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00979
BindingDB Entry DOI: 10.7270/Q20C4Z0H
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50540222
PNG
(CHEMBL4643271)
Show SMILES O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(OCc3cccc4ccccc34)cc2o1
Show InChI InChI=1S/C29H18O5/c30-28-16-24(25-14-19-7-2-4-11-26(19)34-29(25)31)23-13-12-21(15-27(23)33-28)32-17-20-9-5-8-18-6-1-3-10-22(18)20/h1-16H,17H2
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n/an/a 270n/an/an/an/an/an/a



Siberian Branch of Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based ass...


Bioorg Med Chem 28: (2020)

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


(Homo sapiens (Human))
BDBM50540220
PNG
(CHEMBL4643649)
Show SMILES Clc1ccccc1COc1ccc2c(cc(=O)oc2c1)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C25H15ClO5/c26-21-7-3-1-6-16(21)14-29-17-9-10-18-19(13-24(27)30-23(18)12-17)20-11-15-5-2-4-8-22(15)31-25(20)28/h1-13H,14H2
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n/an/a 280n/an/an/an/an/an/a



Siberian Branch of Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based ass...


Bioorg Med Chem 28: (2020)

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


(Homo sapiens (Human))
BDBM50530466
PNG
(CHEMBL4447343)
Show SMILES CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)Nc4ccc(Cl)cc4)CCC[C@]23C)c1
Show InChI InChI=1S/C27H35ClN2O/c1-18(2)19-6-12-23-20(16-19)7-13-24-26(3,14-5-15-27(23,24)4)17-29-25(31)30-22-10-8-21(28)9-11-22/h6,8-12,16,18,24H,5,7,13-15,17H2,1-4H3,(H2,29,30,31)/t24-,26-,27+/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


J Nat Prod 82: 2443-2450 (2019)


Article DOI: 10.1021/acs.jnatprod.8b01095
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50530466
PNG
(CHEMBL4447343)
Show SMILES CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)Nc4ccc(Cl)cc4)CCC[C@]23C)c1
Show InChI InChI=1S/C27H35ClN2O/c1-18(2)19-6-12-23-20(16-19)7-13-24-26(3,14-5-15-27(23,24)4)17-29-25(31)30-22-10-8-21(28)9-11-22/h6,8-12,16,18,24H,5,7,13-15,17H2,1-4H3,(H2,29,30,31)/t24-,26-,27+/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


J Nat Prod 82: 2443-2450 (2019)


Article DOI: 10.1021/acs.jnatprod.8b01095
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50463365
PNG
(CHEMBL4251391)
Show SMILES COc1ccc(\C=C2/Oc3c(C2=O)c2OC4=CC(O)=C(C(C)=O)C(=O)[C@]4(C)c2c(O)c3C)c(OC)c1OC
Show InChI InChI=1S/C28H24O10/c1-11-21(31)20-26(38-17-10-14(30)18(12(2)29)27(33)28(17,20)3)19-22(32)16(37-23(11)19)9-13-7-8-15(34-4)25(36-6)24(13)35-5/h7-10,30-31H,1-6H3/b16-9-/t28-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


Bioorg Med Chem 26: 4470-4480 (2018)


Article DOI: 10.1016/j.bmc.2018.07.039
BindingDB Entry DOI: 10.7270/Q27W6FVM
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50463386
PNG
(CHEMBL4242317)
Show SMILES COc1ccc(\C=C2/Oc3c(C2=O)c2OC4=CC(O)=C(C(C)=O)C(=O)[C@]4(C)c2c(O)c3C)cc1
Show InChI InChI=1S/C26H20O8/c1-11-21(29)20-24(34-17-10-15(28)18(12(2)27)25(31)26(17,20)3)19-22(30)16(33-23(11)19)9-13-5-7-14(32-4)8-6-13/h5-10,28-29H,1-4H3/b16-9-/t26-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


Bioorg Med Chem 26: 4470-4480 (2018)


Article DOI: 10.1016/j.bmc.2018.07.039
BindingDB Entry DOI: 10.7270/Q27W6FVM
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM81347
PNG
(L2037 (beta-lapachone))
Show SMILES CN(N=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C7H8N2O3/c1-9(8-12)5-2-3-6(10)7(11)4-5/h2-4,10-11H,1H3
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n/an/a 360n/an/an/an/an/an/a



Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-32P-labeled N14Y DNA substrate incubated for 20 mins by PAGE analysis


Bioorg Med Chem 24: 5017-5027 (2016)


Article DOI: 10.1016/j.bmc.2016.09.045
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM81347
PNG
(L2037 (beta-lapachone))
Show SMILES CN(N=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C7H8N2O3/c1-9(8-12)5-2-3-6(10)7(11)4-5/h2-4,10-11H,1H3
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n/an/a 360n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Tdp1 using 5'-biotin-GATCTAAAAGACTT-pY-3' as substrate measured after 20 mins by AlphaScreen assay


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50540221
PNG
(CHEMBL4648584)
Show SMILES COc1cccc2cc(-c3cc(=O)oc4c(C)c(OCc5ccc(Cl)cc5)ccc34)c(=O)oc12
Show InChI InChI=1S/C27H19ClO6/c1-15-22(32-14-16-6-8-18(28)9-7-16)11-10-19-20(13-24(29)33-25(15)19)21-12-17-4-3-5-23(31-2)26(17)34-27(21)30/h3-13H,14H2,1-2H3
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n/an/a 360n/an/an/an/an/an/a



Siberian Branch of Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based ass...


Bioorg Med Chem 28: (2020)

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


(Homo sapiens (Human))
BDBM50463374
PNG
(CHEMBL3356738)
Show SMILES COc1ccccc1\C=C1/Oc2c(C1=O)c1OC3=CC(O)=C(C(C)=O)C(=O)[C@]3(C)c1c(O)c2C
Show InChI InChI=1S/C26H20O8/c1-11-21(29)20-24(34-17-10-14(28)18(12(2)27)25(31)26(17,20)3)19-22(30)16(33-23(11)19)9-13-7-5-6-8-15(13)32-4/h5-10,28-29H,1-4H3/b16-9-/t26-/m0/s1
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n/an/a 390n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


Bioorg Med Chem 26: 4470-4480 (2018)


Article DOI: 10.1016/j.bmc.2018.07.039
BindingDB Entry DOI: 10.7270/Q27W6FVM
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50463370
PNG
(CHEMBL3356741)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c4C(=O)\C(Oc4c(C)c(O)c3[C@@]2(C)C1=O)=C\c1cccnc1
Show InChI InChI=1S/C24H17NO7/c1-10-19(28)18-22(32-15-8-13(27)16(11(2)26)23(30)24(15,18)3)17-20(29)14(31-21(10)17)7-12-5-4-6-25-9-12/h4-9,27-28H,1-3H3/b14-7-/t24-/m0/s1
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n/an/a 450n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


Bioorg Med Chem 26: 4470-4480 (2018)


Article DOI: 10.1016/j.bmc.2018.07.039
BindingDB Entry DOI: 10.7270/Q27W6FVM
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507154
PNG
(CHEMBL4533174)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(O)cc4)n3)[C@@]2(C)C1=O
Show InChI InChI=1S/C26H21N3O7S/c1-11-21(33)19(15-10-37-25(28-15)29-27-9-13-4-6-14(31)7-5-13)23-20(22(11)34)26(3)17(36-23)8-16(32)18(12(2)30)24(26)35/h4-10,31-34H,1-3H3,(H,28,29)/b27-9+/t26-/m0/s1
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n/an/a 457n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50530465
PNG
(CHEMBL4460313)
Show SMILES CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)NC4CCCCC4)CCC[C@]23C)c1
Show InChI InChI=1S/C27H42N2O/c1-19(2)20-11-13-23-21(17-20)12-14-24-26(3,15-8-16-27(23,24)4)18-28-25(30)29-22-9-6-5-7-10-22/h11,13,17,19,22,24H,5-10,12,14-16,18H2,1-4H3,(H2,28,29,30)/t24-,26-,27+/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


J Nat Prod 82: 2443-2450 (2019)


Article DOI: 10.1021/acs.jnatprod.8b01095
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50530465
PNG
(CHEMBL4460313)
Show SMILES CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)NC4CCCCC4)CCC[C@]23C)c1
Show InChI InChI=1S/C27H42N2O/c1-19(2)20-11-13-23-21(17-20)12-14-24-26(3,15-8-16-27(23,24)4)18-28-25(30)29-22-9-6-5-7-10-22/h11,13,17,19,22,24H,5-10,12,14-16,18H2,1-4H3,(H2,28,29,30)/t24-,26-,27+/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fl...


J Nat Prod 82: 2443-2450 (2019)


Article DOI: 10.1021/acs.jnatprod.8b01095
More data for this
Ligand-Target Pair
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