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PubMed code 21542600

Compile data set for download or QSAR
Found 4 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 I (Topo I)


(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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Article
PubMed
n/an/an/a 26.5n/an/an/an/an/a



Universita di Salerno

Curated by ChEMBL


Assay Description
Binding affinity to topoisomerase 1


J Nat Prod 74: 1401-7 (2011)


Article DOI: 10.1021/np100935s
BindingDB Entry DOI: 10.7270/Q20V8DSJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50378911
PNG
(CHEMBL1813808)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(\C=N\c4ccccc4C)c3Cn1c2=O |r|
Show InChI InChI=1S/C28H23N3O4/c1-3-28(34)21-12-24-25-19(14-31(24)26(32)20(21)15-35-27(28)33)18(17-9-5-7-11-23(17)30-25)13-29-22-10-6-4-8-16(22)2/h4-13,34H,3,14-15H2,1-2H3/b29-13+/t28-/m0/s1
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n/an/an/a 0.296n/an/an/an/an/a



Universita di Salerno

Curated by ChEMBL


Assay Description
Binding affinity to topoisomerase 1


J Nat Prod 74: 1401-7 (2011)


Article DOI: 10.1021/np100935s
BindingDB Entry DOI: 10.7270/Q20V8DSJ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50378912
PNG
(CHEMBL1813809)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(\C=N/OCCCO)c3Cn1c2=O |r|
Show InChI InChI=1S/C24H23N3O6/c1-2-24(31)18-10-20-21-16(12-27(20)22(29)17(18)13-32-23(24)30)15(11-25-33-9-5-8-28)14-6-3-4-7-19(14)26-21/h3-4,6-7,10-11,28,31H,2,5,8-9,12-13H2,1H3/b25-11-/t24-/m0/s1
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n/an/an/a 2.65n/an/an/an/an/a



Universita di Salerno

Curated by ChEMBL


Assay Description
Binding affinity to topoisomerase 1


J Nat Prod 74: 1401-7 (2011)


Article DOI: 10.1021/np100935s
BindingDB Entry DOI: 10.7270/Q20V8DSJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50378910
PNG
(TOPOPYRONE C)
Show SMILES Cc1cc(=O)c2c(O)cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c2o1
Show InChI InChI=1S/C18H10O7/c1-6-2-10(20)15-12(22)5-9-14(18(15)25-6)17(24)13-8(16(9)23)3-7(19)4-11(13)21/h2-5,19,21-22H,1H3
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n/an/an/a 1.35n/an/an/an/an/a



Universita di Salerno

Curated by ChEMBL


Assay Description
Binding affinity to weel kinase


J Nat Prod 74: 1401-7 (2011)


Article DOI: 10.1021/np100935s
BindingDB Entry DOI: 10.7270/Q20V8DSJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%