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Compile Data Set for Download or QSAR

Found 22 hits of ic50 for monomerid = 50008935   
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))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 21n/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))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 21n/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))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 50n/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)
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Piramal Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay


Bioorg Med Chem Lett 20: 6426-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.083
BindingDB Entry DOI: 10.7270/Q2HX1CXM
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha/2-beta


(Homo sapiens (Human))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 480n/an/an/an/an/an/a



Kyushu Institute of Technology1-1 Sensuicho

Curated by ChEMBL


Assay Description
Inhibition of DNA topoisomerase 2 in human MCF7 cells incubated for 18 to 24 hrs by kinase assay


Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.07.042
BindingDB Entry DOI: 10.7270/Q2S46WDJ
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha/2-beta


(Homo sapiens (Human))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



Kyushu Institute of Technology1-1 Sensuicho

Curated by ChEMBL


Assay Description
Inhibition of DNA topoisomerase 2 in human HeLa cells incubated for 18 to 24 hrs by kinase assay


Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.07.042
BindingDB Entry DOI: 10.7270/Q2S46WDJ
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 1.00E+3n/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))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 1.03E+3n/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))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 1.08E+3n/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))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Glaxo Wellcome Research Institute

Curated by ChEMBL


Assay Description
Average concentration of compound to cause 50% inhibition of topoisomerase-I isolated from calf thymus


J Med Chem 39: 713-9 (1996)


Article DOI: 10.1021/jm950507y
BindingDB Entry DOI: 10.7270/Q2416W41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Multidrug and toxin extrusion protein 1


(Homo sapiens (Human))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 1.80E+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))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 1.80E+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)
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



Piramal Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIF1alpha in human U251 cells under normoxic condition by luciferase reporter gene assay


Bioorg Med Chem Lett 20: 6426-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.083
BindingDB Entry DOI: 10.7270/Q2HX1CXM
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 1


(Homo sapiens (Human))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 5.25E+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))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 5.55E+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)
Multidrug and toxin extrusion protein 2


(Homo sapiens (Human))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 8.60E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 9.65E+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


(Mus musculus)
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 2.00E+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))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 2.29E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human topoisomerase I using DNA pBR322 as substrate assessed as DNA relaxation incubated for 45 mins by ethidium bromide staining based...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113817
BindingDB Entry DOI: 10.7270/Q2VT1WZB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Solute carrier family 22 member 2


(Homo sapiens (Human))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O |r|
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 6.10E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair