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Compile Data Set for Download or QSAR

Found 16 hits of ph data with Target = 'Topoisomerase II alpha (HuTopoIIα)'   
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
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM81546
PNG
(BNS-52)
Show SMILES CCCc1cc(=O)oc2c(C(=O)N3CCc4ccccc4C3)c(OC)cc(OC)c12
Show InChI InChI=1S/C24H25NO5/c1-4-7-16-12-20(26)30-23-21(16)18(28-2)13-19(29-3)22(23)24(27)25-11-10-15-8-5-6-9-17(15)14-25/h5-6,8-9,12-13H,4,7,10-11,14H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/a7.54



RIKEN Advanced Science Institute



Assay Description
In vitro inhibition of TOP2 alpha activity by BNS derivatives.


Chem Biol 18: 743-51 (2011)


Article DOI: 10.1016/j.chembiol.2011.03.012
BindingDB Entry DOI: 10.7270/Q2N58JWJ
More data for this
Ligand-Target Pair
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM81545
PNG
(BNS-51)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C205H335N63O53S/c1-18-111(12)164(264-158(281)101-231-171(291)128(50-36-55-159(282)283)239-194(314)151(102-269)261-170(290)126(213)96-121-99-226-105-233-121)200(320)259-148(91-116-41-20-19-21-42-116)193(313)268-165(115(16)272)201(321)260-150(98-160(284)285)192(312)263-153(104-271)196(316)256-147(95-120-62-70-125(276)71-63-120)190(310)262-152(103-270)195(315)246-137(53-39-86-229-204(222)223)182(302)254-145(93-118-58-66-123(274)67-59-118)188(308)245-135(51-37-84-227-202(218)219)178(298)240-130(45-24-31-79-208)175(295)248-140(73-75-155(215)278)184(304)249-141(76-88-322-17)173(293)235-114(15)169(289)265-161(108(6)7)197(317)250-133(48-27-34-82-211)177(297)241-132(47-26-33-81-210)179(299)255-146(94-119-60-68-124(275)69-61-119)189(309)252-143(90-107(4)5)186(306)236-112(13)167(287)234-113(14)168(288)266-162(109(8)9)199(319)258-142(89-106(2)3)172(292)232-100-157(280)237-129(44-23-30-78-207)174(294)242-136(52-38-85-228-203(220)221)181(301)253-144(92-117-56-64-122(273)65-57-117)187(307)244-131(46-25-32-80-209)176(296)247-139(72-74-154(214)277)183(303)243-138(54-40-87-230-205(224)225)185(305)267-163(110(10)11)198(318)251-134(49-28-35-83-212)180(300)257-149(97-156(216)279)191(311)238-127(166(217)286)43-22-29-77-206/h19-21,41-42,56-71,99,105-115,126-153,161-165,269-276H,18,22-40,43-55,72-98,100-104,206-213H2,1-17H3,(H2,214,277)(H2,215,278)(H2,216,279)(H2,217,286)(H,226,233)(H,231,291)(H,232,292)(H,234,287)(H,235,293)(H,236,306)(H,237,280)(H,238,311)(H,239,314)(H,240,298)(H,241,297)(H,242,294)(H,243,303)(H,244,307)(H,245,308)(H,246,315)(H,247,296)(H,248,295)(H,249,304)(H,250,317)(H,251,318)(H,252,309)(H,253,301)(H,254,302)(H,255,299)(H,256,316)(H,257,300)(H,258,319)(H,259,320)(H,260,321)(H,261,290)(H,262,310)(H,263,312)(H,264,281)(H,265,289)(H,266,288)(H,267,305)(H,268,313)(H,282,283)(H,284,285)(H4,218,219,227)(H4,220,221,228)(H4,222,223,229)(H4,224,225,230)/t111-,112-,113-,114-,115+,126+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,161-,162-,163-,164-,165-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a7.54



RIKEN Advanced Science Institute



Assay Description
In vitro inhibition of TOP2 alpha activity by BNS derivatives.


Chem Biol 18: 743-51 (2011)


Article DOI: 10.1016/j.chembiol.2011.03.012
BindingDB Entry DOI: 10.7270/Q2N58JWJ
More data for this
Ligand-Target Pair
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM81544
PNG
(BNS-22)
Show SMILES CCCc1cc(=O)oc2c(C(=O)N3CCCc4ccccc34)c(OC)cc(OC)c12
Show InChI InChI=1S/C24H25NO5/c1-4-8-16-13-20(26)30-23-21(16)18(28-2)14-19(29-3)22(23)24(27)25-12-7-10-15-9-5-6-11-17(15)25/h5-6,9,11,13-14H,4,7-8,10,12H2,1-3H3
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n/an/a 2.80E+3n/an/an/an/a7.54



RIKEN Advanced Science Institute



Assay Description
In vitro inhibition of TOP2 alpha activity by BNS derivatives.


Chem Biol 18: 743-51 (2011)


Article DOI: 10.1016/j.chembiol.2011.03.012
BindingDB Entry DOI: 10.7270/Q2N58JWJ
More data for this
Ligand-Target Pair
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM81549
PNG
(BNS-65)
Show SMILES COC(=O)Cc1cc(=O)oc2c(C(=O)N3CCCc4ccccc34)c(OC)cc(OC)c12
Show InChI InChI=1S/C24H23NO7/c1-29-17-13-18(30-2)22(23-21(17)15(11-19(26)31-3)12-20(27)32-23)24(28)25-10-6-8-14-7-4-5-9-16(14)25/h4-5,7,9,12-13H,6,8,10-11H2,1-3H3
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n/an/a 8.20E+3n/an/an/an/a7.54



RIKEN Advanced Science Institute



Assay Description
In vitro inhibition of TOP2 alpha activity by BNS derivatives.


Chem Biol 18: 743-51 (2011)


Article DOI: 10.1016/j.chembiol.2011.03.012
BindingDB Entry DOI: 10.7270/Q2N58JWJ
More data for this
Ligand-Target Pair
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM81548
PNG
(BNS-54)
Show SMILES CCCc1cc(=O)oc2c(C(=O)N3CCCCC3)c(OC)cc(OC)c12
Show InChI InChI=1S/C20H25NO5/c1-4-8-13-11-16(22)26-19-17(13)14(24-2)12-15(25-3)18(19)20(23)21-9-6-5-7-10-21/h11-12H,4-10H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/a7.54



RIKEN Advanced Science Institute



Assay Description
In vitro inhibition of TOP2 alpha activity by BNS derivatives.


Chem Biol 18: 743-51 (2011)


Article DOI: 10.1016/j.chembiol.2011.03.012
BindingDB Entry DOI: 10.7270/Q2N58JWJ
More data for this
Ligand-Target Pair
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM81547
PNG
(BNS-53)
Show SMILES CCCc1cc(=O)oc2c(C(=O)N3CCC(Cc4ccccc4)CC3)c(OC)cc(OC)c12
Show InChI InChI=1S/C27H31NO5/c1-4-8-20-16-23(29)33-26-24(20)21(31-2)17-22(32-3)25(26)27(30)28-13-11-19(12-14-28)15-18-9-6-5-7-10-18/h5-7,9-10,16-17,19H,4,8,11-15H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/a7.54



RIKEN Advanced Science Institute



Assay Description
In vitro inhibition of TOP2 alpha activity by BNS derivatives.


Chem Biol 18: 743-51 (2011)


Article DOI: 10.1016/j.chembiol.2011.03.012
BindingDB Entry DOI: 10.7270/Q2N58JWJ
More data for this
Ligand-Target Pair
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM246605
PNG
(DNA topoisomerase inhibitor, 7)
Show SMILES CCc1ccc(NC(=S)NNC(=O)C2CCNCC2)cc1
Show InChI InChI=1S/C15H22N4OS/c1-2-11-3-5-13(6-4-11)17-15(21)19-18-14(20)12-7-9-16-10-8-12/h3-6,12,16H,2,7-10H2,1H3,(H,18,20)(H2,17,19,21)
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n/an/a>3.50E+5n/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
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM246606
PNG
(DNA topoisomerase inhibitor, 8)
Show SMILES CCNC(=S)NNC(=O)C1CCNCC1
Show InChI InChI=1S/C9H18N4OS/c1-2-11-9(15)13-12-8(14)7-3-5-10-6-4-7/h7,10H,2-6H2,1H3,(H,12,14)(H2,11,13,15)
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n/an/a>3.50E+5n/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
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM50127140
PNG
((-)-etoposide | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-d...)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12
Show InChI InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
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n/an/a 3.00E+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
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM246604
PNG
(DNA topoisomerase inhibitor, 6)
Show SMILES Brc1ccc(NC(=S)NNC(=O)C2CCNCC2)cc1
Show InChI InChI=1S/C13H17BrN4OS/c14-10-1-3-11(4-2-10)16-13(20)18-17-12(19)9-5-7-15-8-6-9/h1-4,9,15H,5-8H2,(H,17,19)(H2,16,18,20)
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n/an/a 2.50E+5n/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
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM246603
PNG
(DNA topoisomerase inhibitor, 5)
Show SMILES Ic1ccc(NC(=S)NNC(=O)C2CCNCC2)cc1
Show InChI InChI=1S/C13H17IN4OS/c14-10-1-3-11(4-2-10)16-13(20)18-17-12(19)9-5-7-15-8-6-9/h1-4,9,15H,5-8H2,(H,17,19)(H2,16,18,20)
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n/an/a 2.50E+5n/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
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM246602
PNG
(DNA topoisomerase inhibitor, 4)
Show SMILES COc1ccc(NC(=S)NNC(=O)C2CCNCC2)cc1
Show InChI InChI=1S/C14H20N4O2S/c1-20-12-4-2-11(3-5-12)16-14(21)18-17-13(19)10-6-8-15-9-7-10/h2-5,10,15H,6-9H2,1H3,(H,17,19)(H2,16,18,21)
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n/an/a 2.50E+5n/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
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM246601
PNG
(DNA topoisomerase inhibitor, 3)
Show SMILES O=C(NNC(=S)Nc1ccccc1)C1CCNCC1
Show InChI InChI=1S/C13H18N4OS/c18-12(10-6-8-14-9-7-10)16-17-13(19)15-11-4-2-1-3-5-11/h1-5,10,14H,6-9H2,(H,16,18)(H2,15,17,19)
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n/an/a 2.50E+5n/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
Topoisomerase II alpha (HuTopoIIα)


(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>3.50E+5n/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
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM246599
PNG
(DNA topoisomerase inhibitor, 1)
Show SMILES Cc1nc[nH]c1C(=O)NNC(=S)NC(=O)c1ccccc1
Show InChI InChI=1S/C13H13N5O2S/c1-8-10(15-7-14-8)12(20)17-18-13(21)16-11(19)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)(H,17,20)(H2,16,18,19,21)
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n/an/a 5.00E+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
Topoisomerase II alpha (HuTopoIIα)


(Homo sapiens (Human))
BDBM246600
PNG
(DNA topoisomerase inhibitor, 2)
Show SMILES O=C(NNC(=S)NC(=O)c1ccccc1)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C17H14N4O2S/c22-15(11-6-2-1-3-7-11)19-17(24)21-20-16(23)14-10-12-8-4-5-9-13(12)18-14/h1-10,18H,(H,20,23)(H2,19,21,22,24)
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n/an/a 5.00E+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