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PubMed code 7707314

Compile data set for download or QSAR
Found 23 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))		BDBM50034013
PNG
((S)-9-Bromo-4-ethyl-4-hydroxy-11-methyl-1,12-dihyd...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cnc(Br)cc4c(C)c3Cn1c2=O
Show InChI InChI=1S/C20H16BrN3O4/c1-3-20(27)13-5-15-17-11(7-24(15)18(25)12(13)8-28-19(20)26)9(2)10-4-16(21)22-6-14(10)23-17/h4-6,27H,3,7-8H2,1-2H3/t20-/m0/s1
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n/an/a 28n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034009
PNG
((S)-4,11-Diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-te...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2cnc(cc12)C(N)=N
Show InChI InChI=1S/C22H21N5O4/c1-3-10-11-5-15(19(23)24)25-7-16(11)26-18-12(10)8-27-17(18)6-14-13(20(27)28)9-31-21(29)22(14,30)4-2/h5-7,30H,3-4,8-9H2,1-2H3,(H3,23,24)/t22-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Glaxo Inc.

Curated by ChEMBL


Assay Description
Minimum concentration that produced 50% fragmentation of DNA was measured 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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034018
PNG
((S)-4,11-Diethyl-4,N-dihydroxy-3,13-dioxo-3,4,12,1...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2cnc(cc12)C(=N)NO
Show InChI InChI=1S/C22H21N5O5/c1-3-10-11-5-15(19(23)26-31)24-7-16(11)25-18-12(10)8-27-17(18)6-14-13(20(27)28)9-32-21(29)22(14,30)4-2/h5-7,30-31H,3-4,8-9H2,1-2H3,(H2,23,26)/t22-/m0/s1
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n/an/a 71n/an/an/an/an/an/a



Glaxo Inc.

Curated by ChEMBL


Assay Description
Minimum concentration that produced 50% fragmentation of DNA was measured 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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034019
PNG
((S)-9-Bromo-4,11-diethyl-4-hydroxy-1,12-dihydro-4H...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2cnc(Br)cc12
Show InChI InChI=1S/C21H18BrN3O4/c1-3-10-11-5-17(22)23-7-15(11)24-18-12(10)8-25-16(18)6-14-13(19(25)26)9-29-20(27)21(14,28)4-2/h5-7,28H,3-4,8-9H2,1-2H3/t21-/m0/s1
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n/an/a 122n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034014
PNG
((S)-4-Ethyl-4-hydroxy-11-methyl-3,13-dioxo-3,4,12,...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cnc(cc4c(C)c3Cn1c2=O)C#N
Show InChI InChI=1S/C21H16N4O4/c1-3-21(28)15-5-17-18-13(8-25(17)19(26)14(15)9-29-20(21)27)10(2)12-4-11(6-22)23-7-16(12)24-18/h4-5,7,28H,3,8-9H2,1-2H3/t21-/m0/s1
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n/an/a 143n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034015
PNG
((S)-9-Aminomethyl-4,11-diethyl-4-hydroxy-1,12-dihy...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2cnc(CN)cc12
Show InChI InChI=1S/C22H22N4O4/c1-3-12-13-5-11(7-23)24-8-17(13)25-19-14(12)9-26-18(19)6-16-15(20(26)27)10-30-21(28)22(16,29)4-2/h5-6,8,29H,3-4,7,9-10,23H2,1-2H3/t22-/m0/s1
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n/an/a 167n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034020
PNG
((S)-9-Aminomethyl-4-ethyl-4-hydroxy-11-methyl-8-ox...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c[n+]([O-])c(CN)cc4c(C)c3Cn1c2=O
Show InChI InChI=1S/C21H20N4O5/c1-3-21(28)15-5-17-18-13(7-24(17)19(26)14(15)9-30-20(21)27)10(2)12-4-11(6-22)25(29)8-16(12)23-18/h4-5,8,28H,3,6-7,9,22H2,1-2H3/t21-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Glaxo Inc.

Curated by ChEMBL


Assay Description
Minimum concentration that produced 50% fragmentation of DNA was measured 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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034024
PNG
(((S)-4-Ethyl-4-hydroxy-11-methyl-3,13-dioxo-8-oxy-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c[n+]([O-])c(CNC(=O)OC(C)(C)C)cc4c(C)c3Cn1c2=O
Show InChI InChI=1S/C26H28N4O7/c1-6-26(34)18-8-20-21-16(10-29(20)22(31)17(18)12-36-23(26)32)13(2)15-7-14(30(35)11-19(15)28-21)9-27-24(33)37-25(3,4)5/h7-8,11,34H,6,9-10,12H2,1-5H3,(H,27,33)/t26-/m0/s1
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n/an/a 217n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034010
PNG
((S)-9-Aminomethyl-4-ethyl-4-hydroxy-11-methyl-1,12...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cnc(CN)cc4c(C)c3Cn1c2=O
Show InChI InChI=1S/C21H20N4O4/c1-3-21(28)15-5-17-18-13(8-25(17)19(26)14(15)9-29-20(21)27)10(2)12-4-11(6-22)23-7-16(12)24-18/h4-5,7,28H,3,6,8-9,22H2,1-2H3/t21-/m0/s1
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n/an/a 232n/an/an/an/an/an/a



Glaxo Inc.

Curated by ChEMBL


Assay Description
Minimum concentration that produced 50% fragmentation of DNA was measured 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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034016
PNG
((S)-4,11-Diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-te...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2cnc(cc12)C#N
Show InChI InChI=1S/C22H18N4O4/c1-3-12-13-5-11(7-23)24-8-17(13)25-19-14(12)9-26-18(19)6-16-15(20(26)27)10-30-21(28)22(16,29)4-2/h5-6,8,29H,3-4,9-10H2,1-2H3/t22-/m0/s1
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n/an/a 268n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034011
PNG
((S)-4,11-Diethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2cnccc12
Show InChI InChI=1S/C21H19N3O4/c1-3-11-12-5-6-22-8-16(12)23-18-13(11)9-24-17(18)7-15-14(19(24)25)10-28-20(26)21(15,27)4-2/h5-8,27H,3-4,9-10H2,1-2H3/t21-/m0/s1
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n/an/a 336n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034030
PNG
((S)-4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,8,12...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cnccc4cc3Cn1c2=O
Show InChI InChI=1S/C19H15N3O4/c1-2-19(25)13-6-15-16-11(5-10-3-4-20-7-14(10)21-16)8-22(15)17(23)12(13)9-26-18(19)24/h3-7,25H,2,8-9H2,1H3/t19-/m0/s1
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n/an/a 383n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034012
PNG
((S)-9-(3-Amino-prop-1-ynyl)-4-ethyl-4-hydroxy-11-m...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cnc(cc4c(C)c3Cn1c2=O)C#CCN
Show InChI InChI=1S/C23H20N4O4/c1-3-23(30)17-8-19-20-15(10-27(19)21(28)16(17)11-31-22(23)29)12(2)14-7-13(5-4-6-24)25-9-18(14)26-20/h7-9,30H,3,6,10-11,24H2,1-2H3/t23-/m0/s1
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n/an/a 505n/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
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))		BDBM50034025
PNG
((S)-4,11-Diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-te...)
Show SMILES CCOC(=O)c1cc2c(CC)c3Cn4c(cc5c(COC(=O)[C@]5(O)CC)c4=O)-c3nc2cn1
Show InChI InChI=1S/C24H23N3O6/c1-4-12-13-7-17(22(29)32-6-3)25-9-18(13)26-20-14(12)10-27-19(20)8-16-15(21(27)28)11-33-23(30)24(16,31)5-2/h7-9,31H,4-6,10-11H2,1-3H3/t24-/m0/s1
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n/an/a 949n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034017
PNG
((S)-9-(3-Amino-prop-1-ynyl)-4,11-diethyl-4-hydroxy...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2cnc(cc12)C#CCN
Show InChI InChI=1S/C24H22N4O4/c1-3-14-15-8-13(6-5-7-25)26-10-19(15)27-21-16(14)11-28-20(21)9-18-17(22(28)29)12-32-23(30)24(18,31)4-2/h8-10,31H,3-4,7,11-12,25H2,1-2H3/t24-/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
Minimum concentration that produced 50% fragmentation of DNA was measured 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
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))		BDBM50034029
PNG
((S)-4-Ethyl-4-hydroxy-11-methyl-9-(3-morpholin-4-y...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cnc(cc4c(C)c3Cn1c2=O)C#CCN1CCOCC1
Show InChI InChI=1S/C27H26N4O5/c1-3-27(34)21-12-23-24-19(14-31(23)25(32)20(21)15-36-26(27)33)16(2)18-11-17(28-13-22(18)29-24)5-4-6-30-7-9-35-10-8-30/h11-13,34H,3,6-10,14-15H2,1-2H3/t27-/m0/s1
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n/an/a 1.11E+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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034021
PNG
((S)-4-Ethyl-4-hydroxy-8-oxy-1,12-dihydro-4H-2-oxa-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c[n+]([O-])ccc4cc3Cn1c2=O
Show InChI InChI=1S/C19H15N3O5/c1-2-19(25)13-6-15-16-11(5-10-3-4-21(26)8-14(10)20-16)7-22(15)17(23)12(13)9-27-18(19)24/h3-6,8,25H,2,7,9H2,1H3/t19-/m0/s1
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n/an/a 1.18E+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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034027
PNG
((S)-9-(3-Dimethylamino-prop-1-ynyl)-4,11-diethyl-4...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2cnc(cc12)C#CCN(C)C
Show InChI InChI=1S/C26H26N4O4/c1-5-16-17-10-15(8-7-9-29(3)4)27-12-21(17)28-23-18(16)13-30-22(23)11-20-19(24(30)31)14-34-25(32)26(20,33)6-2/h10-12,33H,5-6,9,13-14H2,1-4H3/t26-/m0/s1
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n/an/a 1.33E+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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034022
PNG
((S)-4,11-Diethyl-4-hydroxy-8-methyl-3,13-dioxo-3,4...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c[n+](C)ccc12
Show InChI InChI=1S/C22H22N3O4/c1-4-12-13-6-7-24(3)10-17(13)23-19-14(12)9-25-18(19)8-16-15(20(25)26)11-29-21(27)22(16,28)5-2/h6-8,10,28H,4-5,9,11H2,1-3H3/q+1/t22-/m0/s1
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n/an/a 1.46E+3n/an/an/an/an/an/a



Glaxo Inc.

Curated by ChEMBL


Assay Description
Minimum concentration that produced 50% fragmentation of DNA was measured 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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034028
PNG
((S)-9-(3-Dimethylamino-propyl)-4,11-diethyl-4-hydr...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2cnc(CCCN(C)C)cc12
Show InChI InChI=1S/C26H30N4O4/c1-5-16-17-10-15(8-7-9-29(3)4)27-12-21(17)28-23-18(16)13-30-22(23)11-20-19(24(30)31)14-34-25(32)26(20,33)6-2/h10-12,33H,5-9,13-14H2,1-4H3/t26-/m0/s1
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n/an/a 1.49E+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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50034023
PNG
((S)-4,11-Diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-te...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2cnc(cc12)C(=O)NCCN(C)C
Show InChI InChI=1S/C26H29N5O5/c1-5-14-15-9-19(23(32)27-7-8-30(3)4)28-11-20(15)29-22-16(14)12-31-21(22)10-18-17(24(31)33)13-36-25(34)26(18,35)6-2/h9-11,35H,5-8,12-13H2,1-4H3,(H,27,32)/t26-/m0/s1
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n/an/a 9.33E+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
* indicates data uncertainty>20%