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Compile Data Set for Download or QSAR

Found 255 hits with Last Name = 'agama' and Initial = 'k'   
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
Protein kinase C alpha type


(Homo sapiens (human))
BDBM50146559
PNG
(But-3-enoic acid (R)-1-acetoxymethyl-1-hydroxymeth...)
Show SMILES CC(=O)OC[C@@]1(CO)OC(=O)c2c1cccc2OC(=O)CC=C
Show InChI InChI=1S/C16H16O7/c1-3-5-13(19)22-12-7-4-6-11-14(12)15(20)23-16(11,8-17)9-21-10(2)18/h3-4,6-7,17H,1,5,8-9H2,2H3/t16-/m1/s1
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122n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (human))
BDBM50146555
PNG
(Acetic acid (S)-4-decyloxy-1-hydroxymethyl-3-oxo-1...)
Show SMILES CCCCCCCCCCOc1cccc2c1C(=O)O[C@@]2(CO)COC(C)=O
Show InChI InChI=1S/C22H32O6/c1-3-4-5-6-7-8-9-10-14-26-19-13-11-12-18-20(19)21(25)28-22(18,15-23)16-27-17(2)24/h11-13,23H,3-10,14-16H2,1-2H3/t22-/m0/s1
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122n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (human))
BDBM50146556
PNG
(Acetic acid (R)-4-decyloxy-1-hydroxymethyl-3-oxo-1...)
Show SMILES CCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(C)=O
Show InChI InChI=1S/C22H32O6/c1-3-4-5-6-7-8-9-10-14-26-19-13-11-12-18-20(19)21(25)28-22(18,15-23)16-27-17(2)24/h11-13,23H,3-10,14-16H2,1-2H3/t22-/m1/s1
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122n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (human))
BDBM50146558
PNG
(2,2-Dimethyl-propionic acid (S)-4-dodecyloxy-1-hyd...)
Show SMILES CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@@]2(CO)COC(=O)C(C)(C)C
Show InChI InChI=1S/C27H42O6/c1-5-6-7-8-9-10-11-12-13-14-18-31-22-17-15-16-21-23(22)24(29)33-27(21,19-28)20-32-25(30)26(2,3)4/h15-17,28H,5-14,18-20H2,1-4H3/t27-/m0/s1
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122n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (human))
BDBM50146554
PNG
(CHEMBL102042 | Octanoic acid (S)-2-acetoxy-3-hydro...)
Show SMILES CCCCCCCC(=O)OC[C@H](CO)OC(C)=O
Show InChI InChI=1S/C13H24O5/c1-3-4-5-6-7-8-13(16)17-10-12(9-14)18-11(2)15/h12,14H,3-10H2,1-2H3/t12-/m0/s1
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540n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (human))
BDBM50146557
PNG
(Acetic acid (R)-4-benzyloxy-1-hydroxymethyl-3-oxo-...)
Show SMILES CC(=O)OC[C@@]1(CO)OC(=O)c2c1cccc2OCc1ccccc1
Show InChI InChI=1S/C19H18O6/c1-13(21)24-12-19(11-20)15-8-5-9-16(17(15)18(22)25-19)23-10-14-6-3-2-4-7-14/h2-9,20H,10-12H2,1H3/t19-/m1/s1
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540n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (human))
BDBM50146560
PNG
(Acetic acid (S)-4-dodecyloxy-1-hydroxymethyl-3-oxo...)
Show SMILES CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@@]2(CO)COC(C)=O
Show InChI InChI=1S/C24H36O6/c1-3-4-5-6-7-8-9-10-11-12-16-28-21-15-13-14-20-22(21)23(27)30-24(20,17-25)18-29-19(2)26/h13-15,25H,3-12,16-18H2,1-2H3/t24-/m0/s1
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540n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (human))
BDBM50146561
PNG
(Acetic acid (R)-4-dodecyloxy-1-hydroxymethyl-3-oxo...)
Show SMILES CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(C)=O
Show InChI InChI=1S/C24H36O6/c1-3-4-5-6-7-8-9-10-11-12-16-28-21-15-13-14-20-22(21)23(27)30-24(20,17-25)18-29-19(2)26/h13-15,25H,3-12,16-18H2,1-2H3/t24-/m1/s1
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540n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
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 (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 1.00E+3n/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 oligonucleotide containing 3'-phosphotyrosine as substrate...


J Med Chem 56: 182-200 (2013)


Article DOI: 10.1021/jm3014458
BindingDB Entry DOI: 10.7270/Q2MS3V3Z
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50016168
PNG
(CHEMBL3261818)
Show SMILES COc1cc2c(cc1OCCCN1CCCC1)c1C(=O)c3cc4OCOc4cc3-c1n(CCCN1CCOCC1)c2=O
Show InChI InChI=1S/C32H37N3O7/c1-38-25-19-24-21(16-26(25)40-13-5-9-33-6-2-3-7-33)29-30(22-17-27-28(42-20-41-27)18-23(22)31(29)36)35(32(24)37)10-4-8-34-11-14-39-15-12-34/h16-19H,2-15,20H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1(unknown origin) using 5'-[32P]-single stranded N14Y DNA oligonucleotide after 15 mins by agarose gel electrophoresis


J Med Chem 57: 4324-36 (2014)


Article DOI: 10.1021/jm500294a
BindingDB Entry DOI: 10.7270/Q2HM5B0H
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50425087
PNG
(CHEMBL218884 | US9402842, 55)
Show SMILES COc1cccc2C(=O)c3c(-c12)n(CCCN)c(=O)c1cc(ccc31)[N+]([O-])=O
Show InChI InChI=1S/C20H17N3O5/c1-28-15-5-2-4-13-16(15)18-17(19(13)24)12-7-6-11(23(26)27)10-14(12)20(25)22(18)9-3-8-21/h2,4-7,10H,3,8-9,21H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis


J Med Chem 58: 3188-208 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00136
BindingDB Entry DOI: 10.7270/Q2P55Q78
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50425088
PNG
(CHEMBL375623 | US9402842, 54)
Show SMILES COc1ccc-2c(c1)C(=O)c1c-2n(CCCN)c(=O)c2cc(ccc12)[N+]([O-])=O
Show InChI InChI=1S/C20H17N3O5/c1-28-12-4-6-14-15(10-12)19(24)17-13-5-3-11(23(26)27)9-16(13)20(25)22(18(14)17)8-2-7-21/h3-6,9-10H,2,7-8,21H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis


J Med Chem 58: 3188-208 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00136
BindingDB Entry DOI: 10.7270/Q2P55Q78
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50082039
PNG
(CHEMBL3422398)
Show SMILES NCCCn1c2-c3cc(O)ccc3C(=O)c2c2ccc(cc2c1=O)[N+]([O-])=O
Show InChI InChI=1S/C19H15N3O5/c20-6-1-7-21-17-14-9-11(23)3-5-13(14)18(24)16(17)12-4-2-10(22(26)27)8-15(12)19(21)25/h2-5,8-9,23H,1,6-7,20H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis


J Med Chem 58: 3188-208 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00136
BindingDB Entry DOI: 10.7270/Q2P55Q78
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50388544
PNG
(CHEMBL2057323)
Show SMILES O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCCNCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O
Show InChI InChI=1S/C41H36N4O4/c46-38-30-16-5-3-14-28(30)36-34(38)26-12-1-7-18-32(26)40(48)44(36)24-10-22-42-20-9-21-43-23-11-25-45-37-29-15-4-6-17-31(29)39(47)35(37)27-13-2-8-19-33(27)41(45)49/h1-8,12-19,42-43H,9-11,20-25H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis


J Med Chem 58: 3188-208 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00136
BindingDB Entry DOI: 10.7270/Q2P55Q78
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50388544
PNG
(CHEMBL2057323)
Show SMILES O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCCNCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O
Show InChI InChI=1S/C41H36N4O4/c46-38-30-16-5-3-14-28(30)36-34(38)26-12-1-7-18-32(26)40(48)44(36)24-10-22-42-20-9-21-43-23-11-25-45-37-29-15-4-6-17-31(29)39(47)35(37)27-13-2-8-19-33(27)41(45)49/h1-8,12-19,42-43H,9-11,20-25H2
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n/an/a 1.52E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed a...


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 (TDP1)


(Homo sapiens (Human))
BDBM50388544
PNG
(CHEMBL2057323)
Show SMILES O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCCNCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O
Show InChI InChI=1S/C41H36N4O4/c46-38-30-16-5-3-14-28(30)36-34(38)26-12-1-7-18-32(26)40(48)44(36)24-10-22-42-20-9-21-43-23-11-25-45-37-29-15-4-6-17-31(29)39(47)35(37)27-13-2-8-19-33(27)41(45)49/h1-8,12-19,42-43H,9-11,20-25H2
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n/an/a 1.90E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human Tdp1 in Tdp1-deficient chicken DT40 whole cell extract using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-p...


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 (TDP1)


(Homo sapiens (Human))
BDBM50425045
PNG
(CHEMBL2312896 | CHEMBL2322964 | US9402842, 43)
Show SMILES NCCCn1c2-c3ccccc3C(=O)c2c2ccc(NCC(O)=O)cc2c1=O
Show InChI InChI=1S/C21H19N3O4/c22-8-3-9-24-19-14-4-1-2-5-15(14)20(27)18(19)13-7-6-12(23-11-17(25)26)10-16(13)21(24)28/h1-2,4-7,10,23H,3,8-9,11,22H2,(H,25,26)
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n/an/a 5.00E+3n/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 oligonucleotide containing 3'-phosphotyrosine as substrate...


J Med Chem 56: 182-200 (2013)


Article DOI: 10.1021/jm3014458
BindingDB Entry DOI: 10.7270/Q2MS3V3Z
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50425086
PNG
(CHEMBL2312906 | US9402842, 84)
Show SMILES COc1ccc-2c(c1)C(=O)c1c-2n(CCCN)c(=O)c2cc(I)ccc12
Show InChI InChI=1S/C20H17IN2O3/c1-26-12-4-6-14-15(10-12)19(24)17-13-5-3-11(21)9-16(13)20(25)23(18(14)17)8-2-7-22/h3-6,9-10H,2,7-8,22H2,1H3
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n/an/a 5.20E+3n/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 oligonucleotide containing 3'-phosphotyrosine as substrate...


J Med Chem 56: 182-200 (2013)


Article DOI: 10.1021/jm3014458
BindingDB Entry DOI: 10.7270/Q2MS3V3Z
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50425087
PNG
(CHEMBL218884 | US9402842, 55)
Show SMILES COc1cccc2C(=O)c3c(-c12)n(CCCN)c(=O)c1cc(ccc31)[N+]([O-])=O
Show InChI InChI=1S/C20H17N3O5/c1-28-15-5-2-4-13-16(15)18-17(19(13)24)12-7-6-11(23(26)27)10-14(12)20(25)22(18)9-3-8-21/h2,4-7,10H,3,8-9,21H2,1H3
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n/an/a 5.80E+3n/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 oligonucleotide containing 3'-phosphotyrosine as substrate...


J Med Chem 56: 182-200 (2013)


Article DOI: 10.1021/jm3014458
BindingDB Entry DOI: 10.7270/Q2MS3V3Z
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50148027
PNG
(CHEMBL3765705)
Show SMILES OCCNCCCn1c2-c3cc4OCOc4cc3C(=O)c2c2ccc(F)cc2c1=O
Show InChI InChI=1S/C22H19FN2O5/c23-12-2-3-13-16(8-12)22(28)25(6-1-4-24-5-7-26)20-14-9-17-18(30-11-29-17)10-15(14)21(27)19(13)20/h2-3,8-10,24,26H,1,4-7,11H2
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n/an/a 6.20E+3n/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 oligonucleotide containing 3'-phosphotyrosine (N14Y) as su...


Bioorg Med Chem 24: 1469-79 (2016)


Article DOI: 10.1016/j.bmc.2016.02.015
BindingDB Entry DOI: 10.7270/Q2G162PC
More data for this
Ligand-Target Pair
tyrosyl-DNA phosphodiesterase 2


(Homo sapiens)
BDBM50148027
PNG
(CHEMBL3765705)
Show SMILES OCCNCCCn1c2-c3cc4OCOc4cc3C(=O)c2c2ccc(F)cc2c1=O
Show InChI InChI=1S/C22H19FN2O5/c23-12-2-3-13-16(8-12)22(28)25(6-1-4-24-5-7-26)20-14-9-17-18(30-11-29-17)10-15(14)21(27)19(13)20/h2-3,8-10,24,26H,1,4-7,11H2
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n/an/a 6.30E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using alpha32P-cordycepin-30-labeled 19-mer single-stranded oligonucleotide DNA containing 5'-phosphotyrosine (Y...


Bioorg Med Chem 24: 1469-79 (2016)


Article DOI: 10.1016/j.bmc.2016.02.015
BindingDB Entry DOI: 10.7270/Q2G162PC
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50148028
PNG
(CHEMBL3763597)
Show SMILES OCCNCCCn1c2-c3cc4OCOc4cc3C(=O)c2c2ccc(Cl)cc2c1=O
Show InChI InChI=1S/C22H19ClN2O5/c23-12-2-3-13-16(8-12)22(28)25(6-1-4-24-5-7-26)20-14-9-17-18(30-11-29-17)10-15(14)21(27)19(13)20/h2-3,8-10,24,26H,1,4-7,11H2
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n/an/a 6.30E+3n/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 oligonucleotide containing 3'-phosphotyrosine (N14Y) as su...


Bioorg Med Chem 24: 1469-79 (2016)


Article DOI: 10.1016/j.bmc.2016.02.015
BindingDB Entry DOI: 10.7270/Q2G162PC
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50425085
PNG
(CHEMBL2312908 | US9402842, 89)
Show SMILES COc1ccc-2c(c1)C(=O)c1c-2n(CCCN)c(=O)c2cc(N)ccc12
Show InChI InChI=1S/C20H19N3O3/c1-26-12-4-6-14-15(10-12)19(24)17-13-5-3-11(22)9-16(13)20(25)23(18(14)17)8-2-7-21/h3-6,9-10H,2,7-8,21-22H2,1H3
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n/an/a 6.70E+3n/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 oligonucleotide containing 3'-phosphotyrosine as substrate...


J Med Chem 56: 182-200 (2013)


Article DOI: 10.1021/jm3014458
BindingDB Entry DOI: 10.7270/Q2MS3V3Z
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 7.70E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed a...


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 2


(Homo sapiens)
BDBM50148028
PNG
(CHEMBL3763597)
Show SMILES OCCNCCCn1c2-c3cc4OCOc4cc3C(=O)c2c2ccc(Cl)cc2c1=O
Show InChI InChI=1S/C22H19ClN2O5/c23-12-2-3-13-16(8-12)22(28)25(6-1-4-24-5-7-26)20-14-9-17-18(30-11-29-17)10-15(14)21(27)19(13)20/h2-3,8-10,24,26H,1,4-7,11H2
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n/an/a 8.90E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using alpha32P-cordycepin-30-labeled 19-mer single-stranded oligonucleotide DNA containing 5'-phosphotyrosine (Y...


Bioorg Med Chem 24: 1469-79 (2016)


Article DOI: 10.1016/j.bmc.2016.02.015
BindingDB Entry DOI: 10.7270/Q2G162PC
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50425084
PNG
(CHEMBL2312893 | US9402842, 40)
Show SMILES CCOC(=O)CNc1ccc2c3C(=O)c4ccccc4-c3n(CCCN)c(=O)c2c1
Show InChI InChI=1S/C23H23N3O4/c1-2-30-19(27)13-25-14-8-9-15-18(12-14)23(29)26(11-5-10-24)21-16-6-3-4-7-17(16)22(28)20(15)21/h3-4,6-9,12,25H,2,5,10-11,13,24H2,1H3
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Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate...


J Med Chem 56: 182-200 (2013)


Article DOI: 10.1021/jm3014458
BindingDB Entry DOI: 10.7270/Q2MS3V3Z
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50425088
PNG
(CHEMBL375623 | US9402842, 54)
Show SMILES COc1ccc-2c(c1)C(=O)c1c-2n(CCCN)c(=O)c2cc(ccc12)[N+]([O-])=O
Show InChI InChI=1S/C20H17N3O5/c1-28-12-4-6-14-15(10-12)19(24)17-13-5-3-11(23(26)27)9-16(13)20(25)22(18(14)17)8-2-7-21/h3-6,9-10H,2,7-8,21H2,1H3
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Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate...


J Med Chem 56: 182-200 (2013)


Article DOI: 10.1021/jm3014458
BindingDB Entry DOI: 10.7270/Q2MS3V3Z
More data for this
Ligand-Target Pair
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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n/an/a 1.20E+4n/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 oligonucleotide containing 3'-phosphotyrosine as substrate...


J Med Chem 56: 182-200 (2013)


Article DOI: 10.1021/jm3014458
BindingDB Entry DOI: 10.7270/Q2MS3V3Z
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50082050
PNG
(CHEMBL3422405)
Show SMILES Br.NCCCn1c2-c3cccc(O)c3C(=O)c2c2ccc(cc2c1=O)[N+]([O-])=O
Show InChI InChI=1S/C19H15N3O5.BrH/c20-7-2-8-21-17-12-3-1-4-14(23)15(12)18(24)16(17)11-6-5-10(22(26)27)9-13(11)19(21)25;/h1,3-6,9,23H,2,7-8,20H2;1H
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n/an/a 1.20E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis


J Med Chem 58: 3188-208 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00136
BindingDB Entry DOI: 10.7270/Q2P55Q78
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50425054
PNG
(CHEMBL2312904)
Show SMILES CN(C)CCCn1c2-c3ccccc3C(=O)c2c2ccc(cc2c1=O)C#N
Show InChI InChI=1S/C22H19N3O2/c1-24(2)10-5-11-25-20-16-6-3-4-7-17(16)21(26)19(20)15-9-8-14(13-23)12-18(15)22(25)27/h3-4,6-9,12H,5,10-11H2,1-2H3
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Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate...


J Med Chem 56: 182-200 (2013)


Article DOI: 10.1021/jm3014458
BindingDB Entry DOI: 10.7270/Q2MS3V3Z
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50388544
PNG
(CHEMBL2057323)
Show SMILES O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCCNCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O
Show InChI InChI=1S/C41H36N4O4/c46-38-30-16-5-3-14-28(30)36-34(38)26-12-1-7-18-32(26)40(48)44(36)24-10-22-42-20-9-21-43-23-11-25-45-37-29-15-4-6-17-31(29)39(47)35(37)27-13-2-8-19-33(27)41(45)49/h1-8,12-19,42-43H,9-11,20-25H2
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Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant TPD1 (unknown origin) activity using 3'-phosphotyrosine-containing 5'-[32P]-labeled single-stranded DNA oligonucleotide by ...


J Med Chem 58: 3997-4015 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00303
BindingDB Entry DOI: 10.7270/Q2DN46S6
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50449148
PNG
(CHEMBL3127450)
Show SMILES OC[C@@H](O)[C@H](O)[C@H](O)Cn1c2-c3ccccc3C(=O)c2c2ccc(cc2c1=O)[N+]([O-])=O
Show InChI InChI=1S/C21H18N2O8/c24-9-16(26)20(28)15(25)8-22-18-12-3-1-2-4-13(12)19(27)17(18)11-6-5-10(23(30)31)7-14(11)21(22)29/h1-7,15-16,20,24-26,28H,8-9H2/t15-,16-,20-/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using N14Y as substrate after 15 mins by PAGE analysis


J Med Chem 57: 1495-512 (2014)


Article DOI: 10.1021/jm401814y
BindingDB Entry DOI: 10.7270/Q2FX7BXV
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50082036
PNG
(CHEMBL3422395)
Show SMILES NCCCn1c2-c3c(cccc3O)C(=O)c2c2ccc(cc2c1=O)[N+]([O-])=O
Show InChI InChI=1S/C19H15N3O5/c20-7-2-8-21-17-15-12(3-1-4-14(15)23)18(24)16(17)11-6-5-10(22(26)27)9-13(11)19(21)25/h1,3-6,9,23H,2,7-8,20H2
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n/an/a 1.20E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis


J Med Chem 58: 3188-208 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00136
BindingDB Entry DOI: 10.7270/Q2P55Q78
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50082033
PNG
(CHEMBL3422392)
Show SMILES COc1cc2C(=O)c3c(-c2cc1O)n(CCCN)c(=O)c1cc(ccc31)[N+]([O-])=O
Show InChI InChI=1S/C20H17N3O6/c1-29-16-9-13-12(8-15(16)24)18-17(19(13)25)11-4-3-10(23(27)28)7-14(11)20(26)22(18)6-2-5-21/h3-4,7-9,24H,2,5-6,21H2,1H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis


J Med Chem 58: 3188-208 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00136
BindingDB Entry DOI: 10.7270/Q2P55Q78
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50082032
PNG
(CHEMBL3422391)
Show SMILES COc1cc2C(=O)c3c(-c2cc1O)n(CCCn1ccnc1)c(=O)c1cc(ccc31)[N+]([O-])=O
Show InChI InChI=1S/C23H18N4O6/c1-33-19-11-16-15(10-18(19)28)21-20(22(16)29)14-4-3-13(27(31)32)9-17(14)23(30)26(21)7-2-6-25-8-5-24-12-25/h3-5,8-12,28H,2,6-7H2,1H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis


J Med Chem 58: 3188-208 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00136
BindingDB Entry DOI: 10.7270/Q2P55Q78
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50082030
PNG
(CHEMBL3422389)
Show SMILES COc1cc-2c(cc1O)C(=O)c1c-2n(CCCN)c(=O)c2cc(ccc12)[N+]([O-])=O
Show InChI InChI=1S/C20H17N3O6/c1-29-16-9-12-13(8-15(16)24)19(25)17-11-4-3-10(23(27)28)7-14(11)20(26)22(18(12)17)6-2-5-21/h3-4,7-9,24H,2,5-6,21H2,1H3
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Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis


J Med Chem 58: 3188-208 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00136
BindingDB Entry DOI: 10.7270/Q2P55Q78
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50016176
PNG
(CHEMBL3261814)
Show SMILES CCNCCCOc1cc2c3C(=O)c4cc5OCOc5cc4-c3n(CCCN3CCOCC3)c(=O)c2cc1OC
Show InChI InChI=1S/C30H35N3O7/c1-3-31-6-4-11-38-24-14-19-22(17-23(24)36-2)30(35)33(8-5-7-32-9-12-37-13-10-32)28-20-15-25-26(40-18-39-25)16-21(20)29(34)27(19)28/h14-17,31H,3-13,18H2,1-2H3
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Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1(unknown origin) using 5'-[32P]-single stranded N14Y DNA oligonucleotide after 15 mins by agarose gel electrophoresis


J Med Chem 57: 4324-36 (2014)


Article DOI: 10.1021/jm500294a
BindingDB Entry DOI: 10.7270/Q2HM5B0H
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50016175
PNG
(CHEMBL3261813)
Show SMILES COc1cc2c(cc1OCCCN(C)C)c1C(=O)c3cc4OCOc4cc3-c1n(CCCN1CCOCC1)c2=O
Show InChI InChI=1S/C30H35N3O7/c1-31(2)6-5-11-38-24-14-19-22(17-23(24)36-3)30(35)33(8-4-7-32-9-12-37-13-10-32)28-20-15-25-26(40-18-39-25)16-21(20)29(34)27(19)28/h14-17H,4-13,18H2,1-3H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1(unknown origin) using 5'-[32P]-single stranded N14Y DNA oligonucleotide after 15 mins by agarose gel electrophoresis


J Med Chem 57: 4324-36 (2014)


Article DOI: 10.1021/jm500294a
BindingDB Entry DOI: 10.7270/Q2HM5B0H
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50016172
PNG
(CHEMBL3261817)
Show SMILES COc1cc2c(cc1OCCCN1CCCCC1)c1C(=O)c3cc4OCOc4cc3-c1n(CCCN1CCOCC1)c2=O
Show InChI InChI=1S/C33H39N3O7/c1-39-26-20-25-22(17-27(26)41-14-6-10-34-7-3-2-4-8-34)30-31(23-18-28-29(43-21-42-28)19-24(23)32(30)37)36(33(25)38)11-5-9-35-12-15-40-16-13-35/h17-20H,2-16,21H2,1H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1(unknown origin) using 5'-[32P]-single stranded N14Y DNA oligonucleotide after 15 mins by agarose gel electrophoresis


J Med Chem 57: 4324-36 (2014)


Article DOI: 10.1021/jm500294a
BindingDB Entry DOI: 10.7270/Q2HM5B0H
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50396238
PNG
(CHEMBL2172212 | US9402842, 62)
Show SMILES NCCCn1c2-c3ccccc3C(=O)c2c2ccc(N)cc2c1=O
Show InChI InChI=1S/C19H17N3O2/c20-8-3-9-22-17-13-4-1-2-5-14(13)18(23)16(17)12-7-6-11(21)10-15(12)19(22)24/h1-2,4-7,10H,3,8-9,20-21H2
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n/an/a 1.20E+4n/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 oligonucleotide containing 3'-phosphotyrosine as substrate...


J Med Chem 56: 182-200 (2013)


Article DOI: 10.1021/jm3014458
BindingDB Entry DOI: 10.7270/Q2MS3V3Z
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50449144
PNG
(CHEMBL3127454)
Show SMILES OC[C@H]1O[C@@H](Cn2c3-c4ccccc4C(=O)c3c3ccc(cc3c2=O)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C23H20N2O9/c26-9-16-21(29)22(30)20(28)15(34-16)8-24-18-12-3-1-2-4-13(12)19(27)17(18)11-6-5-10(25(32)33)7-14(11)23(24)31/h1-7,15-16,20-22,26,28-30H,8-9H2/t15-,16+,20-,21+,22+/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using N14Y as substrate after 15 mins by PAGE analysis


J Med Chem 57: 1495-512 (2014)


Article DOI: 10.1021/jm401814y
BindingDB Entry DOI: 10.7270/Q2FX7BXV
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50388554
PNG
(CHEMBL223545)
Show SMILES NCCCCCCCCCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O
Show InChI InChI=1S/C27H32N2O2/c28-18-12-6-4-2-1-3-5-7-13-19-29-25-21-15-9-10-16-22(21)26(30)24(25)20-14-8-11-17-23(20)27(29)31/h8-11,14-17H,1-7,12-13,18-19,28H2
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n/an/a 1.28E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed a...


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 (TDP1)


(Homo sapiens (Human))
BDBM50388554
PNG
(CHEMBL223545)
Show SMILES NCCCCCCCCCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O
Show InChI InChI=1S/C27H32N2O2/c28-18-12-6-4-2-1-3-5-7-13-19-29-25-21-15-9-10-16-22(21)26(30)24(25)20-14-8-11-17-23(20)27(29)31/h8-11,14-17H,1-7,12-13,18-19,28H2
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n/an/a 1.41E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human Tdp1 in Tdp1-deficient chicken DT40 whole cell extract using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-p...


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 (TDP1)


(Homo sapiens (Human))
BDBM50388553
PNG
(CHEMBL223773)
Show SMILES NCCCCCCCCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O
Show InChI InChI=1S/C26H30N2O2/c27-17-11-5-3-1-2-4-6-12-18-28-24-20-14-8-9-15-21(20)25(29)23(24)19-13-7-10-16-22(19)26(28)30/h7-10,13-16H,1-6,11-12,17-18,27H2
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n/an/a 1.41E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed a...


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 (TDP1)


(Homo sapiens (Human))
BDBM50425044
PNG
(CHEMBL2312899 | US9402842, 51)
Show SMILES COc1ccc2C(=O)c3c(-c2c1)n(CCCN)c(=O)c1cc(ccc31)[N+]([O-])=O
Show InChI InChI=1S/C20H17N3O5/c1-28-12-4-6-14-15(10-12)18-17(19(14)24)13-5-3-11(23(26)27)9-16(13)20(25)22(18)8-2-7-21/h3-6,9-10H,2,7-8,21H2,1H3
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n/an/a 1.50E+4n/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 oligonucleotide containing 3'-phosphotyrosine as substrate...


J Med Chem 56: 182-200 (2013)


Article DOI: 10.1021/jm3014458
BindingDB Entry DOI: 10.7270/Q2MS3V3Z
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50388555
PNG
(CHEMBL388801)
Show SMILES NCCCCCCCCCCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O
Show InChI InChI=1S/C28H34N2O2/c29-19-13-7-5-3-1-2-4-6-8-14-20-30-26-22-16-10-11-17-23(22)27(31)25(26)21-15-9-12-18-24(21)28(30)32/h9-12,15-18H,1-8,13-14,19-20,29H2
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n/an/a 1.51E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed a...


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 (TDP1)


(Homo sapiens (Human))
BDBM50388548
PNG
(CHEMBL1182248 | CHEMBL225093)
Show SMILES NCCCCCn1c2-c3ccccc3C(=O)c2c2ccccc2c1=O
Show InChI InChI=1S/C21H20N2O2/c22-12-6-1-7-13-23-19-15-9-3-4-10-16(15)20(24)18(19)14-8-2-5-11-17(14)21(23)25/h2-5,8-11H,1,6-7,12-13,22H2
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n/an/a 1.75E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed a...


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 (TDP1)


(Homo sapiens (Human))
BDBM50425046
PNG
(CHEMBL2312571 | US9402842, 23)
Show SMILES COC(=O)CC(=O)Nc1ccc2c3C(=O)c4ccccc4-c3n(CCCN)c(=O)c2c1
Show InChI InChI=1S/C23H21N3O5/c1-31-19(28)12-18(27)25-13-7-8-14-17(11-13)23(30)26(10-4-9-24)21-15-5-2-3-6-16(15)22(29)20(14)21/h2-3,5-8,11H,4,9-10,12,24H2,1H3,(H,25,27)
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n/an/a 1.80E+4n/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 oligonucleotide containing 3'-phosphotyrosine as substrate...


J Med Chem 56: 182-200 (2013)


Article DOI: 10.1021/jm3014458
BindingDB Entry DOI: 10.7270/Q2MS3V3Z
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50396234
PNG
(CHEMBL2172214 | US9402842, 57)
Show SMILES CC(=O)Nc1ccc2c3C(=O)c4ccccc4-c3n(CCCN)c(=O)c2c1
Show InChI InChI=1S/C21H19N3O3/c1-12(25)23-13-7-8-14-17(11-13)21(27)24(10-4-9-22)19-15-5-2-3-6-16(15)20(26)18(14)19/h2-3,5-8,11H,4,9-10,22H2,1H3,(H,23,25)
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n/an/a 1.80E+4n/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 oligonucleotide containing 3'-phosphotyrosine as substrate...


J Med Chem 56: 182-200 (2013)


Article DOI: 10.1021/jm3014458
BindingDB Entry DOI: 10.7270/Q2MS3V3Z
More data for this
Ligand-Target Pair
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