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PubMed code 15801816

Compile data set for download or QSAR
Found 15 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))		BDBM50164202
PNG
(2,3,9,10-tetrafluoro-13-(6-fluoromethyl-3,4,5-trih...)
Show SMILES OC1C(O)C(CF)OC(C1O)n1c2cc(F)c(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)c(F)cc4sc3c12
Show InChI InChI=1S/C26H15F5N2O6S/c27-5-13-20(34)21(35)22(36)26(39-13)33-12-3-10(30)8(28)1-6(12)15-17-18(25(38)32-24(17)37)16-7-2-9(29)11(31)4-14(7)40-23(16)19(15)33/h1-4,13,20-22,26,34-36H,5H2,(H,32,37,38)
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n/an/an/an/a 240n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50164199
PNG
(3,9-difluoro-12-(5-fluoro-3,4,5-trihydroxy-6-hydro...)
Show SMILES OCC1OC(C(O)C(O)C1(F)F)n1c2ccc(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)ccc4[nH]c3c12
Show InChI InChI=1S/C26H17F4N3O6/c27-8-1-3-12-10(5-8)15-17-18(24(38)32-23(17)37)16-11-6-9(28)2-4-13(11)33(20(16)19(15)31-12)25-21(35)22(36)26(29,30)14(7-34)39-25/h1-6,14,21-22,25,31,34-36H,7H2,(H,32,37,38)
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n/an/an/an/a 12.8n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50164205
PNG
(2,3,9,10-tetrafluoro-12-(5-fluoro-3,4-dihydroxy-6-...)
Show SMILES OCC1OC(C(O)C(O)C1F)n1c2cc(F)c(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)c(F)cc4[nH]c3c12
Show InChI InChI=1S/C26H16F5N3O6/c27-8-1-6-12(3-10(8)29)32-20-15(6)17-18(25(39)33-24(17)38)16-7-2-9(28)11(30)4-13(7)34(21(16)20)26-23(37)22(36)19(31)14(5-35)40-26/h1-4,14,19,22-23,26,32,35-37H,5H2,(H,33,38,39)
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n/an/an/an/a 120n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50164195
PNG
(12-(6-aminomethyl-5-fluoro-3,4-dihydroxytetrahydro...)
Show SMILES NCC1OC(C(O)C(O)C1F)n1c2ccc(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)ccc4[nH]c3c12
Show InChI InChI=1S/C26H19F3N4O5/c27-8-1-3-12-10(5-8)15-17-18(25(37)32-24(17)36)16-11-6-9(28)2-4-13(11)33(21(16)20(15)31-12)26-23(35)22(34)19(29)14(7-30)38-26/h1-6,14,19,22-23,26,31,34-35H,7,30H2,(H,32,36,37)
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n/an/an/an/a 11.2n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50164206
PNG
(3,9-difluoro-13-(6-fluoromethyl-3,4,5-trihydroxyte...)
Show SMILES OC1C(O)C(CF)OC(C1O)n1c2ccc(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)ccc4sc3c12
Show InChI InChI=1S/C26H17F3N2O6S/c27-7-13-20(32)21(33)22(34)26(37-13)31-12-3-1-8(28)5-10(12)15-17-18(25(36)30-24(17)35)16-11-6-9(29)2-4-14(11)38-23(16)19(15)31/h1-6,13,20-22,26,32-34H,7H2,(H,30,35,36)
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n/an/an/an/a 67.2n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50164200
PNG
(2,3,9,10-tetrafluoro-13-(5-fluoro-3,4-dihydroxy-6-...)
Show SMILES OCC1OC(C(O)C(O)C1F)n1c2cc(F)c(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)c(F)cc4sc3c12
Show InChI InChI=1S/C26H15F5N2O6S/c27-8-1-6-12(3-10(8)29)33(26-22(36)21(35)19(31)13(5-34)39-26)20-15(6)17-18(25(38)32-24(17)37)16-7-2-9(28)11(30)4-14(7)40-23(16)20/h1-4,13,19,21-22,26,34-36H,5H2,(H,32,37,38)
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n/an/an/an/a 6.40n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50164207
PNG
(2,3,9,10-tetrafluoro-12-(6-fluoromethyl-3,4,5-trih...)
Show SMILES OC1C(O)C(CF)OC(C1O)n1c2cc(F)c(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)c(F)cc4[nH]c3c12
Show InChI InChI=1S/C26H16F5N3O6/c27-5-14-21(35)22(36)23(37)26(40-14)34-13-4-11(31)9(29)2-7(13)16-18-17(24(38)33-25(18)39)15-6-1-8(28)10(30)3-12(6)32-19(15)20(16)34/h1-4,14,21-23,26,32,35-37H,5H2,(H,33,38,39)
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n/an/an/an/a 480n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50142927
PNG
(12-(3,4-dihydroxy-6-hydroxymethyl-5-methoxytetrahy...)
Show SMILES OCC1OC(C(O)C(O)C1O)n1c2ccc(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)ccc4[nH]c3c12
Show InChI InChI=1S/C26H19F2N3O7/c27-8-1-3-12-10(5-8)15-17-18(25(37)30-24(17)36)16-11-6-9(28)2-4-13(11)31(20(16)19(15)29-12)26-23(35)22(34)21(33)14(7-32)38-26/h1-6,14,21-23,26,29,32-35H,7H2,(H,30,36,37)
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n/an/an/an/a 38.4n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50002738
PNG
Show SMILES Cn1c(CN2CCNCC2)nc2ccc(NC(=O)COc3ccc(cc3)C(F)(F)F)cc12
Show InChI InChI=1S/C22H24F3N5O2/c1-29-19-12-16(4-7-18(19)28-20(29)13-30-10-8-26-9-11-30)27-21(31)14-32-17-5-2-15(3-6-17)22(23,24)25/h2-7,12,26H,8-11,13-14H2,1H3,(H,27,31)
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n/an/an/an/a 704n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50164203
PNG
(2,10-difluoro-12-(5-fluoro-3,4-dihydroxy-6-hydroxy...)
Show SMILES OCC1OC(C(O)C(O)C1F)n1c2cc(F)ccc2c2c3C(=O)NC(=O)c3c3c4ccc(F)cc4[nH]c3c12
Show InChI InChI=1S/C26H18F3N3O6/c27-8-1-3-10-12(5-8)30-20-15(10)17-18(25(37)31-24(17)36)16-11-4-2-9(28)6-13(11)32(21(16)20)26-23(35)22(34)19(29)14(7-33)38-26/h1-6,14,19,22-23,26,30,33-35H,7H2,(H,31,36,37)
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n/an/an/an/a 32n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50164204
PNG
(13-(5,5-difluoro-3,4-dihydroxy-6-hydroxymethyltetr...)
Show SMILES OCC1OC(C(O)C(O)C1(F)F)n1c2cc(F)c(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)c(F)cc4sc3c12
Show InChI InChI=1S/C26H14F6N2O6S/c27-8-1-6-12(3-10(8)29)34(25-20(36)22(37)26(31,32)14(5-35)40-25)19-15(6)17-18(24(39)33-23(17)38)16-7-2-9(28)11(30)4-13(7)41-21(16)19/h1-4,14,20,22,25,35-37H,5H2,(H,33,38,39)
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n/an/an/an/a 80n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50164196
PNG
(3,9-difluoro-12-(5-fluoro-3,4-dihydroxy-6-hydroxym...)
Show SMILES OC1C(O)C(OC(COF)C1F)n1c2ccc(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)ccc4[nH]c3c12
Show InChI InChI=1S/C26H17F4N3O6/c27-8-1-3-12-10(5-8)15-17-18(25(37)32-24(17)36)16-11-6-9(28)2-4-13(11)33(21(16)20(15)31-12)26-23(35)22(34)19(29)14(39-26)7-38-30/h1-6,14,19,22-23,26,31,34-35H,7H2,(H,32,36,37)
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n/an/an/an/a 65.6n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50164201
PNG
(12-(6-aminomethyl-5,5-difluoro-3,4-dihydroxytetrah...)
Show SMILES NCC1OC(C(O)C(O)C1(F)F)n1c2cc(F)c(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)c(F)cc4[nH]c3c12
Show InChI InChI=1S/C26H16F6N4O5/c27-8-1-6-12(3-10(8)29)34-19-15(6)17-18(24(40)35-23(17)39)16-7-2-9(28)11(30)4-13(7)36(20(16)19)25-21(37)22(38)26(31,32)14(5-33)41-25/h1-4,14,21-22,25,34,37-38H,5,33H2,(H,35,39,40)
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n/an/an/an/a 8n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50164198
PNG
(3,9-difluoro-12-(6-fluoromethyl-3,4,5-trihydroxyte...)
Show SMILES OC1C(O)C(CF)OC(C1O)n1c2ccc(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)ccc4[nH]c3c12
Show InChI InChI=1S/C26H18F3N3O6/c27-7-14-21(33)22(34)23(35)26(38-14)32-13-4-2-9(29)6-11(13)16-18-17(24(36)31-25(18)37)15-10-5-8(28)1-3-12(10)30-19(15)20(16)32/h1-6,14,21-23,26,30,33-35H,7H2,(H,31,36,37)
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n/an/an/an/a 76.8n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50164197
PNG
(3,9-difluoro-12-(5-fluoro-3,4-dihydroxy-6-hydroxym...)
Show SMILES OCC1OC(C(O)C(O)C1F)n1c2ccc(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)ccc4[nH]c3c12
Show InChI InChI=1S/C26H18F3N3O6/c27-8-1-3-12-10(5-8)15-17-18(25(37)31-24(17)36)16-11-6-9(28)2-4-13(11)32(21(16)20(15)30-12)26-23(35)22(34)19(29)14(7-33)38-26/h1-6,14,19,22-23,26,30,33-35H,7H2,(H,31,36,37)
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n/an/an/an/a 17.6n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate

J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%