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Compile Data Set for Download or QSAR

Found 36 hits Enz. Inhib. hit(s) with all data for entry = 50017147   
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 gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50600005
PNG
(CHEMBL5195268)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2cc(ccc2ccc1=O)C#N |r|
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n/an/a 30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 45n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50600003
PNG
(CHEMBL5201228)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2nc(OC)ccc2ccc1=O |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50050549
PNG
(GSK2140944 | Gepotidacin)
Show SMILES O=c1ccc2ncc(=O)n3[C@H](CN4CCC(CC4)NCc4cc5CCCOc5cn4)Cn1c23 |r|
Show InChI InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50600006
PNG
(CHEMBL5172158)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2cc(cnc2ccc1=O)C#N |r|
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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50600007
PNG
(CHEMBL5182200)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2SCC(=O)Nc2n1)NCCn1c2nc(OC)ccc2ccc1=O |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50600004
PNG
(CHEMBL5184104)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2cc(OC)cnc2ccc1=O |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50600009
PNG
(CHEMBL5177076)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCCn1c2cc(cnc2ccc1=O)C#N |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))
BDBM50600008
PNG
(CHEMBL5198597)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCCn1c2cc(OC)cnc2ccc1=O |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600011
PNG
(CHEMBL5205047)
Show SMILES [H][C@@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2nc(OC)ccc2ccc1=O |r|
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n/an/a 3.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600007
PNG
(CHEMBL5182200)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2SCC(=O)Nc2n1)NCCn1c2nc(OC)ccc2ccc1=O |r|
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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600010
PNG
(CHEMBL5184352)
Show SMILES [H][C@]12C[C@@H](CC[C@@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2nc(OC)ccc2ccc1=O |r|
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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600003
PNG
(CHEMBL5201228)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2nc(OC)ccc2ccc1=O |r|
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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600018
PNG
(CHEMBL5199405)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCCn1c2cc(ccc2ccc1=O)C#N |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600013
PNG
(CHEMBL5194618)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2nc(OC)ccc2ncc1=O |r|
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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600014
PNG
(CHEMBL5172094)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2nc(OC)cnc2ccc1=O |r|
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n/an/a 9.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600012
PNG
(CHEMBL5190832)
Show SMILES [H][C@@]12C[C@@H](CC[C@@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2nc(OC)ccc2ccc1=O |r|
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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600017
PNG
(CHEMBL5195721)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCCn1c2cc(F)ccc2ncc1=O |r|
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n/an/a 1.30E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50600003
PNG
(CHEMBL5201228)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2nc(OC)ccc2ccc1=O |r|
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n/an/a 1.44E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600015
PNG
(CHEMBL5206169)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2SCC(=O)Nc2n1)NCCn1c2cc(cnc2ccc1=O)C#N |r|
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n/an/a 2.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600004
PNG
(CHEMBL5184104)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2cc(OC)cnc2ccc1=O |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600016
PNG
(CHEMBL5170129)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ncc2OCC(=O)Nc2n1)NCCn1c2nc(OC)ccc2ccc1=O |r|
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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50050549
PNG
(GSK2140944 | Gepotidacin)
Show SMILES O=c1ccc2ncc(=O)n3[C@H](CN4CCC(CC4)NCc4cc5CCCOc5cn4)Cn1c23 |r|
Show InChI InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1
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n/an/a 5.52E+4n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50600005
PNG
(CHEMBL5195268)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2cc(ccc2ccc1=O)C#N |r|
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n/an/a 7.28E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50600006
PNG
(CHEMBL5172158)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2cc(cnc2ccc1=O)C#N |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50600007
PNG
(CHEMBL5182200)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2SCC(=O)Nc2n1)NCCn1c2nc(OC)ccc2ccc1=O |r|
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50600008
PNG
(CHEMBL5198597)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCCn1c2cc(OC)cnc2ccc1=O |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50600004
PNG
(CHEMBL5184104)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2cc(OC)cnc2ccc1=O |r|
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600009
PNG
(CHEMBL5177076)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCCn1c2cc(cnc2ccc1=O)C#N |r|
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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600008
PNG
(CHEMBL5198597)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCCn1c2cc(OC)cnc2ccc1=O |r|
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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600006
PNG
(CHEMBL5172158)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2cc(cnc2ccc1=O)C#N |r|
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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50600005
PNG
(CHEMBL5195268)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCn1c2cc(ccc2ccc1=O)C#N |r|
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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50050549
PNG
(GSK2140944 | Gepotidacin)
Show SMILES O=c1ccc2ncc(=O)n3[C@H](CN4CCC(CC4)NCc4cc5CCCOc5cn4)Cn1c23 |r|
Show InChI InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1
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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair
DNA topoisomerase 2-alpha


(Homo sapiens (Human))
BDBM50600009
PNG
(CHEMBL5177076)
Show SMILES [H][C@]12C[C@H](CC[C@]1([H])N(C(=O)O2)c1ccc2OCC(=O)Nc2n1)NCCCn1c2cc(cnc2ccc1=O)C#N |r|
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Citation and Details

Article DOI: 10.1016/j.bmcl.2022.128648
BindingDB Entry DOI: 10.7270/Q2MC942Z
More data for this
Ligand-Target Pair