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PubMed code 8576914

Compile data set for download or QSAR
Found 14 hits of 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 1


(Homo sapiens (Human))		BDBM50049295
PNG
(7-ethyl-7-hydroxy-14-(3-hydroxymethyl-1-pyridinium...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(C[n+]4cccc(CO)c4)c3Cn1c2=O
Show InChI InChI=1S/C28H24N3O7/c1-2-28(35)20-7-22-25-18(11-31(22)26(33)19(20)13-36-27(28)34)17(10-30-5-3-4-15(9-30)12-32)16-6-23-24(38-14-37-23)8-21(16)29-25/h3-9,32,35H,2,10-14H2,1H3/q+1/t28-/m0/s1
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n/an/a 100n/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

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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50049303
PNG
(7-ethyl-7-hydroxy-14-pyrazin-1-ium-1-ylmethyl-(7S)...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(C[n+]4ccncc4)c3Cn1c2=O
Show InChI InChI=1S/C26H21N4O6/c1-2-26(33)18-8-20-23-16(11-30(20)24(31)17(18)12-34-25(26)32)15(10-29-5-3-27-4-6-29)14-7-21-22(36-13-35-21)9-19(14)28-23/h3-9,33H,2,10-13H2,1H3/q+1/t26-/m0/s1
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n/an/a 140n/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

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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50049304
PNG
(7-ethyl-7-hydroxy-14-(1H-1-imidazolylmethyl)-(7S)-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(Cn4ccnc4)c3Cn1c2=O
Show InChI InChI=1S/C25H20N4O6/c1-2-25(32)17-6-19-22-15(9-29(19)23(30)16(17)10-33-24(25)31)14(8-28-4-3-26-11-28)13-5-20-21(35-12-34-20)7-18(13)27-22/h3-7,11,32H,2,8-10,12H2,1H3/t25-/m0/s1
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n/an/a 160n/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

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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50049292
PNG
(8-ethyl-8-hydroxy-15-pyrazin-1-ium-1-ylmethyl-(8S)...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCCOc5cc4c(C[n+]4ccncc4)c3Cn1c2=O
Show InChI InChI=1S/C27H23N4O6/c1-2-27(34)19-10-21-24-17(13-31(21)25(32)18(19)14-37-26(27)33)16(12-30-5-3-28-4-6-30)15-9-22-23(11-20(15)29-24)36-8-7-35-22/h3-6,9-11,34H,2,7-8,12-14H2,1H3/q+1/t27-/m0/s1
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n/an/a 180n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50049294
PNG
(8-ethyl-8-hydroxy-15-(1-pyridiniumylmethyl)-(8S)-2...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCCOc5cc4c(C[n+]4ccccc4)c3Cn1c2=O
Show InChI InChI=1S/C28H24N3O6/c1-2-28(34)20-11-22-25-18(14-31(22)26(32)19(20)15-37-27(28)33)17(13-30-6-4-3-5-7-30)16-10-23-24(12-21(16)29-25)36-9-8-35-23/h3-7,10-12,34H,2,8-9,13-15H2,1H3/q+1/t28-/m0/s1
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n/an/a 190n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50049296
PNG
(7-ethyl-7-hydroxy-14-pyridazin-1-ium-1-ylmethyl-(7...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(C[n+]4ccccn4)c3Cn1c2=O
Show InChI InChI=1S/C26H21N4O6/c1-2-26(33)18-8-20-23-16(11-30(20)24(31)17(18)12-34-25(26)32)15(10-29-6-4-3-5-27-29)14-7-21-22(36-13-35-21)9-19(14)28-23/h3-9,33H,2,10-13H2,1H3/q+1/t26-/m0/s1
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n/an/a 190n/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

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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50049298
PNG
(7-ethyl-7-hydroxy-14-(1H-imidazol-3-ium-3-ylmethyl...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCCOc5cc4c(Cn4ccnc4)c3Cn1c2=O
Show InChI InChI=1S/C26H22N4O6/c1-2-26(33)18-8-20-23-16(11-30(20)24(31)17(18)12-36-25(26)32)15(10-29-4-3-27-13-29)14-7-21-22(9-19(14)28-23)35-6-5-34-21/h3-4,7-9,13,33H,2,5-6,10-12H2,1H3/t26-/m0/s1
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n/an/a 200n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50049297
PNG
(7-ethyl-7-hydroxy-14-(1-pyridiniumylmethyl)-(7S)-7...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(C[n+]4ccccc4)c3Cn1c2=O
Show InChI InChI=1S/C27H22N3O6/c1-2-27(33)19-9-21-24-17(12-30(21)25(31)18(19)13-34-26(27)32)16(11-29-6-4-3-5-7-29)15-8-22-23(36-14-35-22)10-20(15)28-24/h3-10,33H,2,11-14H2,1H3/q+1/t27-/m0/s1
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n/an/a 210n/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

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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50049299
PNG
(7-ethyl-7-hydroxy-14-(3-methyl-1H-imidazol-3-ium-1...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4c(Cn4cc[n+](C)c4)c3Cn1c2=O
Show InChI InChI=1S/C26H23N4O6/c1-3-26(33)18-7-20-23-16(10-30(20)24(31)17(18)11-34-25(26)32)15(9-29-5-4-28(2)12-29)14-6-21-22(36-13-35-21)8-19(14)27-23/h4-8,12,33H,3,9-11,13H2,1-2H3/q+1/t26-/m0/s1
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n/an/a 220n/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

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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50049293
PNG
(8-ethyl-8-hydroxy-15-pyridazin-1-ium-1-ylmethyl-(8...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCCOc5cc4c(C[n+]4ccccn4)c3Cn1c2=O
Show InChI InChI=1S/C27H23N4O6/c1-2-27(34)19-10-21-24-17(13-31(21)25(32)18(19)14-37-26(27)33)16(12-30-6-4-3-5-28-30)15-9-22-23(11-20(15)29-24)36-8-7-35-22/h3-6,9-11,34H,2,7-8,12-14H2,1H3/q+1/t27-/m0/s1
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n/an/a 250n/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

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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50049302
PNG
(8-ethyl-8-hydroxy-15-(4-hydroxymethyl-1-pyridinium...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCCOc5cc4c(C[n+]4ccc(CO)cc4)c3Cn1c2=O
Show InChI InChI=1S/C29H26N3O7/c1-2-29(36)21-10-23-26-19(13-32(23)27(34)20(21)15-39-28(29)35)18(12-31-5-3-16(14-33)4-6-31)17-9-24-25(11-22(17)30-26)38-8-7-37-24/h3-6,9-11,33,36H,2,7-8,12-15H2,1H3/q+1/t29-/m0/s1
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n/an/a 340n/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

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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50049300
PNG
(8-ethyl-8-hydroxy-15-(3-methyl-1H-imidazol-3-ium-1...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCCOc5cc4c(Cn4cc[n+](C)c4)c3Cn1c2=O
Show InChI InChI=1S/C27H25N4O6/c1-3-27(34)19-9-21-24-17(12-31(21)25(32)18(19)13-37-26(27)33)16(11-30-5-4-29(2)14-30)15-8-22-23(10-20(15)28-24)36-7-6-35-22/h4-5,8-10,14,34H,3,6-7,11-13H2,1-2H3/q+1/t27-/m0/s1
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n/an/a 520n/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

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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50049301
PNG
(8-ethyl-8-hydroxy-15-(3-hydroxymethyl-1-pyridinium...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCCOc5cc4c(C[n+]4cccc(CO)c4)c3Cn1c2=O
Show InChI InChI=1S/C29H26N3O7/c1-2-29(36)21-9-23-26-19(13-32(23)27(34)20(21)15-39-28(29)35)18(12-31-5-3-4-16(11-31)14-33)17-8-24-25(10-22(17)30-26)38-7-6-37-24/h3-5,8-11,33,36H,2,6-7,12-15H2,1H3/q+1/t29-/m0/s1
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n/an/a 600n/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

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
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)
* indicates data uncertainty>20%