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PubMed code 9003520

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))		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



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 1


(Homo sapiens (Human))		BDBM50055662
PNG
((4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCC(O)=O)cc4cc3Cn1c2=O
Show InChI InChI=1S/C22H18N2O7/c1-2-22(29)15-7-17-19-12(8-24(17)20(27)14(15)9-31-21(22)28)5-11-6-13(30-10-18(25)26)3-4-16(11)23-19/h3-7,29H,2,8-10H2,1H3,(H,25,26)
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n/an/a 1.12E+3n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50055647
PNG
(10-[2-[1-(Methoxymethyl)-4-[1-(methoxymethyl)-4-[1...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7ccc(NC(=O)CCCN(C)C)n7COC)cn6COC)cn5COC)cc4cc3Cn1c2=O
Show InChI InChI=1S/C49H56N10O12/c1-7-49(66)35-21-38-43-30(22-58(38)47(64)34(35)25-71-48(49)65)17-29-18-33(10-11-36(29)53-43)70-16-14-50-44(61)39-19-31(23-56(39)26-67-4)52-46(63)40-20-32(24-57(40)27-68-5)51-45(62)37-12-13-41(59(37)28-69-6)54-42(60)9-8-15-55(2)3/h10-13,17-21,23-24,66H,7-9,14-16,22,25-28H2,1-6H3,(H,50,61)(H,51,62)(H,52,63)(H,54,60)
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n/an/a 1.97E+3n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50055646
PNG
(4-Butyrylamino-1-methoxymethyl-1H-imidazole-2-carb...)
Show SMILES CCCC(=O)Nc1cn(COC)c(n1)C(=O)NCCOc1ccc2nc-3c(Cn4c-3cc3c(COC(=O)C3(O)CC)c4=O)cc2c1
Show InChI InChI=1S/C32H34N6O8/c1-4-6-26(39)35-25-15-37(17-44-3)28(36-25)29(40)33-9-10-45-20-7-8-23-18(12-20)11-19-14-38-24(27(19)34-23)13-22-21(30(38)41)16-46-31(42)32(22,43)5-2/h7-8,11-13,15,43H,4-6,9-10,14,16-17H2,1-3H3,(H,33,40)(H,35,39)
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n/an/a 2.38E+3n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50055656
PNG
(10-[2-[1-(Methoxymethyl)-4-[1-(methoxymethyl)-4-bu...)
Show SMILES CCCC(=O)Nc1cn(COC)c(n1)C(=O)Nc1cn(COC)c(n1)C(=O)NCCOc1ccc2nc-3c(Cn4c-3cc3c(COC(=O)C3(O)CC)c4=O)cc2c1
Show InChI InChI=1S/C38H41N9O10/c1-5-7-30(48)41-28-16-46(20-55-4)33(42-28)35(50)44-29-17-45(19-54-3)32(43-29)34(49)39-10-11-56-23-8-9-26-21(13-23)12-22-15-47-27(31(22)40-26)14-25-24(36(47)51)18-57-37(52)38(25,53)6-2/h8-9,12-14,16-17,53H,5-7,10-11,15,18-20H2,1-4H3,(H,39,49)(H,41,48)(H,44,50)
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n/an/a 2.42E+3n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50055661
PNG
(4-(4-Dimethylamino-butyrylamino)-1-methoxymethyl-1...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCCNC(=O)c5cc(NC(=O)CCCN(C)C)cn5COC)cc4cc3Cn1c2=O
Show InChI InChI=1S/C35H40N6O8/c1-5-35(46)26-16-28-31-22(17-41(28)33(44)25(26)19-49-34(35)45)13-21-14-24(8-9-27(21)38-31)48-12-10-36-32(43)29-15-23(18-40(29)20-47-4)37-30(42)7-6-11-39(2)3/h8-9,13-16,18,46H,5-7,10-12,17,19-20H2,1-4H3,(H,36,43)(H,37,42)
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n/an/a 2.60E+3n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50055659
PNG
(2N-(3,3-aminoiminopropyl)-4-[4-(4-formamido-1-meth...)
Show SMILES Cn1cc(NC=O)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCC(N)=N)n(C)c2)n(C)c1
Show InChI InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)
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n/an/a 2.70E+3n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50055649
PNG
(10-[[[1-(Methoxymethyl)-2-[[1-(methoxymethyl)-2-[[...)
Show SMILES CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NOC(=O)COc4ccc5nc-6c(Cn7c-6cc6c(COC(=O)C6(O)CC)c7=O)cc5c4)cn3COC)cn2COC)cn1COC
Show InChI InChI=1S/C45H46N8O14/c1-6-45(60)32-15-34-39-26(16-53(34)42(57)31(32)20-66-44(45)59)10-25-11-30(8-9-33(25)48-39)65-21-38(54)67-49-29-14-36(51(19-29)23-62-4)41(56)46-27-12-35(50(17-27)22-61-3)40(55)47-28-13-37(43(58)64-7-2)52(18-28)24-63-5/h8-15,17-19,49,60H,6-7,16,20-24H2,1-5H3,(H,46,56)(H,47,55)
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n/an/a 3.88E+3n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50055652
PNG
(10-[[[1-(Methoxymethyl)-2-[[1-(methoxymethyl)-2-ca...)
Show SMILES CCOC(=O)c1cc(NC(=O)c2cc(NOC(=O)COc3ccc4nc-5c(Cn6c-5cc5c(COC(=O)C5(O)CC)c6=O)cc4c3)cn2COC)cn1COC
Show InChI InChI=1S/C38H38N6O12/c1-5-38(50)27-13-29-33-22(14-44(29)35(47)26(27)17-55-37(38)49)9-21-10-25(7-8-28(21)40-33)54-18-32(45)56-41-24-12-30(42(16-24)19-51-3)34(46)39-23-11-31(36(48)53-6-2)43(15-23)20-52-4/h7-13,15-16,41,50H,5-6,14,17-20H2,1-4H3,(H,39,46)
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n/an/a 4.29E+3n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50055653
PNG
(10-[[[1-(Methoxymethyl)-2-[[3-(dimethylamino)propy...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCC(=O)ONc5cc(C(=O)NCCCN(C)C)n(COC)c5)cc4cc3Cn1c2=O
Show InChI InChI=1S/C34H38N6O9/c1-5-34(45)25-14-27-30-21(15-40(27)32(43)24(25)17-48-33(34)44)11-20-12-23(7-8-26(20)36-30)47-18-29(41)49-37-22-13-28(39(16-22)19-46-4)31(42)35-9-6-10-38(2)3/h7-8,11-14,16,37,45H,5-6,9-10,15,17-19H2,1-4H3,(H,35,42)
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n/an/a 4.60E+3n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50055651
PNG
(10-[2-[1-(Methoxymethyl)-4-[1-(methoxymethyl)-4-[4...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCN(C)C)cn6COC)cn5COC)cc4cc3Cn1c2=O
Show InChI InChI=1S/C42H48N8O10/c1-6-42(56)31-18-33-37-26(19-50(33)40(54)30(31)22-60-41(42)55)14-25-15-29(9-10-32(25)46-37)59-13-11-43-38(52)34-17-28(21-48(34)23-57-4)45-39(53)35-16-27(20-49(35)24-58-5)44-36(51)8-7-12-47(2)3/h9-10,14-18,20-21,56H,6-8,11-13,19,22-24H2,1-5H3,(H,43,52)(H,44,51)(H,45,53)
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n/an/a 4.82E+3n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50055650
PNG
(10-[[[1-(Methoxymethyl)-2-carbethoxypyrrol-4-yl]ca...)
Show SMILES CCOC(=O)c1cc(NOC(=O)COc2ccc3nc-4c(Cn5c-4cc4c(COC(=O)C4(O)CC)c5=O)cc3c2)cn1COC
Show InChI InChI=1S/C31H30N4O10/c1-4-31(40)22-11-24-27-18(12-35(24)28(37)21(22)14-44-30(31)39)8-17-9-20(6-7-23(17)32-27)43-15-26(36)45-33-19-10-25(29(38)42-5-2)34(13-19)16-41-3/h6-11,13,33,40H,4-5,12,14-16H2,1-3H3
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n/an/a 4.84E+3n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50055663
PNG
(10-[[[1-(Methoxymethyl)-2-[[1-(methoxymethyl)-2-[[...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCC(=O)ONc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCCN(C)C)n(COC)c7)n(COC)c6)n(COC)c5)cc4cc3Cn1c2=O
Show InChI InChI=1S/C48H54N10O13/c1-7-48(65)35-18-37-42-29(19-58(37)46(63)34(35)23-70-47(48)64)13-28-14-33(9-10-36(28)52-42)69-24-41(59)71-53-32-17-40(57(22-32)27-68-6)45(62)51-31-16-39(56(21-31)26-67-5)44(61)50-30-15-38(55(20-30)25-66-4)43(60)49-11-8-12-54(2)3/h9-10,13-18,20-22,53,65H,7-8,11-12,19,23-27H2,1-6H3,(H,49,60)(H,50,61)(H,51,62)
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n/an/a 1.19E+4n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50055648
PNG
(10-[2-[1-(Methoxymethyl)-4-[1-(methoxymethyl)-4-bu...)
Show SMILES CCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCOc3ccc4nc-5c(Cn6c-5cc5c(COC(=O)C5(O)CC)c6=O)cc4c3)n(COC)c2)n(COC)c1
Show InChI InChI=1S/C40H43N7O10/c1-5-7-34(48)42-25-14-33(46(18-25)22-55-4)37(50)43-26-15-32(45(19-26)21-54-3)36(49)41-10-11-56-27-8-9-30-23(13-27)12-24-17-47-31(35(24)44-30)16-29-28(38(47)51)20-57-39(52)40(29,53)6-2/h8-9,12-16,18-19,53H,5-7,10-11,17,20-22H2,1-4H3,(H,41,49)(H,42,48)(H,43,50)
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n/an/a 1.66E+4n/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
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50055660
PNG
(1-amino-3-(4-(4-(2-(amino(iminio)methylamino)aceta...)
Show SMILES [#6]-n1cc(-[#7]-[#6](=O)-c2cc(-[#7]-[#6](=O)-[#6]\[#7]=[#6](\[#7])-[#7])cn2-[#6])cc1-[#6](=O)-[#7]-[#6]-[#6]-[#6](-[#7])=[#7]
Show InChI InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)
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n/an/a 6.20E+4n/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
* indicates data uncertainty>20%