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PubMed code 29077404

Compile data set for download or QSAR
Found 7 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 2-alpha


(Homo sapiens (Human))
BDBM50246439
PNG
(CHEMBL4082686)
Show SMILES Oc1c(C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1
Show InChI InChI=1S/C23H17N3O3S/c27-20(24-16-10-4-1-5-11-16)19-21(28)25(17-12-6-2-7-13-17)23(30)26(22(19)29)18-14-8-3-9-15-18/h1-15,28H,(H,24,27)
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PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2alpha expressed in baculovirus-infected insect cells assessed as reduction in pBR322 supercoiled DNA relaxation af...


J Med Chem 61: 1375-1379 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01388
BindingDB Entry DOI: 10.7270/Q2B56N5T
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50246436
PNG
(CHEMBL4090510)
Show SMILES COc1cccc(NC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1
Show InChI InChI=1S/C24H19N3O4S/c1-31-19-14-8-9-16(15-19)25-21(28)20-22(29)26(17-10-4-2-5-11-17)24(32)27(23(20)30)18-12-6-3-7-13-18/h2-15,29H,1H3,(H,25,28)
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PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2alpha expressed in baculovirus-infected insect cells assessed as reduction in pBR322 supercoiled DNA relaxation af...


J Med Chem 61: 1375-1379 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01388
BindingDB Entry DOI: 10.7270/Q2B56N5T
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM241949
PNG
(US9428466, Merbarone)
Show SMILES O=C(Nc1ccccc1)C1C(=O)NC(=S)NC1=O
Show InChI InChI=1S/C11H9N3O3S/c15-8(12-6-4-2-1-3-5-6)7-9(16)13-11(18)14-10(7)17/h1-5,7H,(H,12,15)(H2,13,14,16,17,18)
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MCE
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PubMed
n/an/a 1.20E+5n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2alpha expressed in baculovirus-infected insect cells assessed as reduction in pBR322 supercoiled DNA relaxation af...


J Med Chem 61: 1375-1379 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01388
BindingDB Entry DOI: 10.7270/Q2B56N5T
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50246438
PNG
(CHEMBL4098224)
Show SMILES COc1cc(NC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)cc(OC)c1O
Show InChI InChI=1S/C25H21N3O6S/c1-33-18-13-15(14-19(34-2)21(18)29)26-22(30)20-23(31)27(16-9-5-3-6-10-16)25(35)28(24(20)32)17-11-7-4-8-12-17/h3-14,29,31H,1-2H3,(H,26,30)
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n/an/a 1.20E+5n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2alpha expressed in baculovirus-infected insect cells assessed as reduction in pBR322 supercoiled DNA relaxation af...


J Med Chem 61: 1375-1379 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01388
BindingDB Entry DOI: 10.7270/Q2B56N5T
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(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 |r|
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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CHEMBL
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Article
PubMed
n/an/a 1.20E+5n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2alpha expressed in baculovirus-infected insect cells assessed as reduction in pBR322 supercoiled DNA relaxation af...


J Med Chem 61: 1375-1379 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01388
BindingDB Entry DOI: 10.7270/Q2B56N5T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50246426
PNG
(CHEMBL4062530)
Show SMILES Oc1ccc(NC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)cc1
Show InChI InChI=1S/C23H17N3O4S/c27-18-13-11-15(12-14-18)24-20(28)19-21(29)25(16-7-3-1-4-8-16)23(31)26(22(19)30)17-9-5-2-6-10-17/h1-14,27,29H,(H,24,28)
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UniChem

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PubMed
n/an/a 1.50E+5n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2alpha expressed in baculovirus-infected insect cells assessed as reduction in pBR322 supercoiled DNA relaxation af...


J Med Chem 61: 1375-1379 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01388
BindingDB Entry DOI: 10.7270/Q2B56N5T
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50246437
PNG
(CHEMBL4100676)
Show SMILES Oc1cccc(NC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1
Show InChI InChI=1S/C23H17N3O4S/c27-18-13-7-8-15(14-18)24-20(28)19-21(29)25(16-9-3-1-4-10-16)23(31)26(22(19)30)17-11-5-2-6-12-17/h1-14,27,29H,(H,24,28)
PDB

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UniChem

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Article
PubMed
n/an/a 2.00E+5n/an/an/an/an/an/a



Istituto Italiano di Tecnologia

Curated by ChEMBL


Assay Description
Inhibition of human topoisomerase 2alpha expressed in baculovirus-infected insect cells assessed as reduction in pBR322 supercoiled DNA relaxation af...


J Med Chem 61: 1375-1379 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01388
BindingDB Entry DOI: 10.7270/Q2B56N5T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%