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PDB code 1T8I

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 20 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA topoisomerase I (Topo I)

  (592/592 = 100%)
(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 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 I (Topo I)

  (592/592 = 100%)
(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 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)


Article DOI: 10.1021/jm00003a001
BindingDB Entry DOI: 10.7270/Q2F47N67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I (Topo I)

  (592/592 = 100%)
(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 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)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I (Topo I)

  (592/592 = 100%)
(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 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 I (Topo I)

  (592/592 = 100%)
(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 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 I (Topo I)

  (592/592 = 100%)
(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 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 I (Topo I)

  (592/592 = 100%)
(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 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)


Article DOI: 10.1021/jm00007a008
BindingDB Entry DOI: 10.7270/Q2X067P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I (Topo I)

  (592/592 = 100%)
(Homo sapiens (Human))
BDBM50045363
PNG
((20R)-4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12...)
Show SMILES CCC1(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
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n/an/a 1.40E+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)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I

  (592/592 = 100%)
(Homo sapiens (Human))
BDBM50045363
PNG
((20R)-4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12...)
Show SMILES CCC1(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
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n/an/a 1.60E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


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


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I (Topo I)

  (592/592 = 100%)
(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 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 I (Topo I)

  (592/592 = 100%)
(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 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)


Article DOI: 10.1021/np0004606
BindingDB Entry DOI: 10.7270/Q2W37W21
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I (Topo I)

  (592/592 = 100%)
(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 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)


Article DOI: 10.1021/np0004606
BindingDB Entry DOI: 10.7270/Q2W37W21
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I

  (580/592 = 98%)
(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
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)


Article DOI: 10.1021/np0004606
BindingDB Entry DOI: 10.7270/Q2W37W21
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I (Topo I)

  (592/592 = 100%)
(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 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)


Article DOI: 10.1021/np0004606
BindingDB Entry DOI: 10.7270/Q2W37W21
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I (Topo I)

  (592/592 = 100%)
(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 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 I (Topo I)

  (592/592 = 100%)
(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 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

  (588/592 > 99%)
(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
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)


Article DOI: 10.1021/np0004606
BindingDB Entry DOI: 10.7270/Q2W37W21
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I

  (580/592 = 98%)
(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
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)


Article DOI: 10.1021/jm0004751
BindingDB Entry DOI: 10.7270/Q2C828KG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I (Topo I)

  (592/592 = 100%)
(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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PDB
Article
PubMed
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)


Article DOI: 10.1021/jm00006a025
BindingDB Entry DOI: 10.7270/Q2610ZCB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I (Topo I)

  (592/592 = 100%)
(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
PDB

UniProtKB/SwissProt

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CHEBI
CHEMBL
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KEGG
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
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)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output