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Compile Data Set for Download or QSAR

Found 31 hits Enz. Inhib. hit(s) with Target = 'DNA topoisomerase 1' and Ligand = 'BDBM50008923'   
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
DNA topoisomerase 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 |r|
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 25n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human Top1 expressed in baculovirus infected sf9 insect cells using supercoiled pBS (SK+) DNA as substrate incubated for 30...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112551
BindingDB Entry DOI: 10.7270/Q2D79G56
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 25n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA...


J Med Chem 62: 3428-3446 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01938
BindingDB Entry DOI: 10.7270/Q2930XGW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 62n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human topoisomerase-1 beta incubated for 2 hrs by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112870
BindingDB Entry DOI: 10.7270/Q21Z4846
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 224n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of P-glycoprotein expressed in MDCK-MDR1 cells by calcein AM assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 300n/an/an/an/an/an/a



deCODE BioStructures

Curated by ChEMBL


Assay Description
Inhibition of topoisomerase I-DNA complex in trapping assay


J Med Chem 48: 2336-45 (2005)


Article DOI: 10.1021/jm049146p
BindingDB Entry DOI: 10.7270/Q2CF9QVT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 679n/an/an/an/an/an/a



Glaxo Research Institute

Curated by ChEMBL


Assay Description
Inhibition of topoisomerase I activity was determined in vitro by using the cleavable complex assay(calf thymus)


J Med Chem 38: 395-401 (1995)


BindingDB Entry DOI: 10.7270/Q2F47N67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 680n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability of the compound to satbilize DNA-topoisomerase (from calf) I-compound ternary complex was determined


Bioorg Med Chem Lett 4: 2753-2758 (1994)


Article DOI: 10.1016/S0960-894X(01)80589-8
BindingDB Entry DOI: 10.7270/Q2DR2VFV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 700n/an/an/an/an/an/a



Glaxo Inc.

Curated by ChEMBL


Assay Description
In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.


J Med Chem 38: 1106-18 (1995)


BindingDB Entry DOI: 10.7270/Q2X067P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 700n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibit supercoil relaxation property of topoisomerase I.


J Med Chem 40: 216-25 (1997)


Article DOI: 10.1021/jm9605804
BindingDB Entry DOI: 10.7270/Q2F47PS8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit calf thymus topoisomerase I when assayed in the cleavable complex formation


Bioorg Med Chem Lett 5: 2129-2132 (1995)


Article DOI: 10.1016/0960-894X(95)00360-6
BindingDB Entry DOI: 10.7270/Q20Z7379
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 2.20E+3n/an/an/an/an/an/a



Kaohsiung Medical University

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis


J Med Chem 53: 6164-79 (2010)


Article DOI: 10.1021/jm1005447
BindingDB Entry DOI: 10.7270/Q2BZ6710
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 2.43E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00635
BindingDB Entry DOI: 10.7270/Q27M0CZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 2.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Top1 in human MCF7 cells using supercoiled pBS (SK+) DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112551
BindingDB Entry DOI: 10.7270/Q2D79G56
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 2.50E+3n/an/an/an/an/an/a



CSIR-Indian Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Poison activity at TOP1 in human MCF7 cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium brom...


J Med Chem 62: 3428-3446 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01938
BindingDB Entry DOI: 10.7270/Q2930XGW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 3.75E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of DNA topoisomerase 1 in Homo sapiens (human) SW480 cells


Citation and Details

Article DOI: 10.1007/s00044-009-9233-5
BindingDB Entry DOI: 10.7270/Q27M0BVB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 4.00E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition topoisomerase 1 in human A549 cells assessed as conversion of supercoiled pBR322 DNA to relaxed form


J Nat Prod 64: 204-7 (2001)


BindingDB Entry DOI: 10.7270/Q2W37W21
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 4.75E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of DNA topoisomerase 1 in Homo sapiens (human) HCT116 cells


Citation and Details

Article DOI: 10.1007/s00044-009-9233-5
BindingDB Entry DOI: 10.7270/Q27M0BVB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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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Article
n/an/a 4.95E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of DNA topoisomerase 1 in Homo sapiens (human) VACO 241 cells


Citation and Details

Article DOI: 10.1007/s00044-009-9233-5
BindingDB Entry DOI: 10.7270/Q27M0BVB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 9.00E+3n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition topoisomerase 1 in human HeLa cells assessed as conversion of supercoiled pBR322 DNA to relaxed form


J Nat Prod 64: 204-7 (2001)


BindingDB Entry DOI: 10.7270/Q2W37W21
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 1


(Mus musculus)
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 |r|
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 1.20E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition topoisomerase 1 in mouse NIH/3T3 cells assessed as conversion of supercoiled pBR322 DNA to relaxed form


J Nat Prod 64: 204-7 (2001)


BindingDB Entry DOI: 10.7270/Q2W37W21
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 1.70E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition topoisomerase 1 in human COLO201 cells assessed as conversion of supercoiled pBR322 DNA to relaxed form


J Nat Prod 64: 204-7 (2001)


BindingDB Entry DOI: 10.7270/Q2W37W21
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 2.00E+4n/an/an/an/an/an/a



Kobe Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNA topoisomerase1


J Nat Prod 68: 848-52 (2005)


Article DOI: 10.1021/np058007n
BindingDB Entry DOI: 10.7270/Q2PK0H1B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 2.00E+4n/an/an/an/a7.837



Medical University



Assay Description
Supercoiled pHOT1 DNA (0.5 μg) was incubated with four units of human topoisomerase I in relaxation buffer (10mM Tris-HCl (pH 7.8), 1mM EDTA, 0.15...


J Enzyme Inhib Med Chem 29: 243-8 (2014)


Article DOI: 10.3109/14756366.2013.768987
BindingDB Entry DOI: 10.7270/Q2416W07
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 2.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114465
BindingDB Entry DOI: 10.7270/Q27P93F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 1


(Cercopithecus aethiops)
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 |r|
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 2.70E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition topoisomerase 1 in african green monkey Vero cells assessed as conversion of supercoiled pBR322 DNA to relaxed form


J Nat Prod 64: 204-7 (2001)


BindingDB Entry DOI: 10.7270/Q2W37W21
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 2.70E+4n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel el...


Eur J Med Chem 172: 109-130 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.040
BindingDB Entry DOI: 10.7270/Q2H1359V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 1


(Mus musculus)
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 |r|
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 4.00E+4n/an/an/an/an/an/a



Life Science Research Center

Curated by ChEMBL


Assay Description
Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay


J Med Chem 44: 1594-602 (2001)


BindingDB Entry DOI: 10.7270/Q2C828KG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 6.29E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human topoisomerase 1


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00727
BindingDB Entry DOI: 10.7270/Q2028W6S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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 1.27E+5n/an/an/an/an/an/a



Chungnam National University

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA topoisomerase-I obtained from Hela cells


J Med Chem 38: 1044-7 (1995)


BindingDB Entry DOI: 10.7270/Q2610ZCB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 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 |r|
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/an/an/a 350n/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Effective concentration against DNA topoisomerase I


Bioorg Med Chem Lett 14: 5377-81 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.010
BindingDB Entry DOI: 10.7270/Q2D799WJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)