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PubMed code 28513176

Compile data set for download or QSAR
Found 5 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))		BDBM50239537
PNG
(CHEMBL3981132)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(OCCCCCCOCC#C)cc1
Show InChI InChI=1S/C34H38N6O2/c1-3-20-41-21-6-4-5-7-22-42-28-12-8-25(9-13-28)33-35-29-14-10-26(23-31(29)37-33)34-36-30-15-11-27(24-32(30)38-34)40-18-16-39(2)17-19-40/h1,8-15,23-24H,4-7,16-22H2,2H3,(H,35,37)(H,36,38)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Clemson University

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1 using plasmid pBAD-GFPuv as substrate after 30 mins by agarose gel electrophoresis

J Med Chem 60: 4904-4922 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00191
BindingDB Entry DOI: 10.7270/Q2XW4N0B
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50239535
PNG
(CHEMBL3973119)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(OCCCCCCCCCCOCC#C)cc1
Show InChI InChI=1S/C38H46N6O2/c1-3-24-45-25-10-8-6-4-5-7-9-11-26-46-32-16-12-29(13-17-32)37-39-33-18-14-30(27-35(33)41-37)38-40-34-19-15-31(28-36(34)42-38)44-22-20-43(2)21-23-44/h1,12-19,27-28H,4-11,20-26H2,2H3,(H,39,41)(H,40,42)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Clemson University

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1 using plasmid pBAD-GFPuv as substrate after 30 mins by agarose gel electrophoresis

J Med Chem 60: 4904-4922 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00191
BindingDB Entry DOI: 10.7270/Q2XW4N0B
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50239534
PNG
(CHEMBL4098769)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc(OCc2cn(CCCCN=[N+]=[N-])nn2)cc1
Show InChI InChI=1S/C25H30N10O/c1-33-12-14-34(15-13-33)21-6-9-23-24(16-21)29-25(28-23)19-4-7-22(8-5-19)36-18-20-17-35(32-30-20)11-3-2-10-27-31-26/h4-9,16-17H,2-3,10-15,18H2,1H3,(H,28,29)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Clemson University

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor of rat brain membranes with 1 M NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding

J Med Chem 60: 4904-4922 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00191
BindingDB Entry DOI: 10.7270/Q2XW4N0B
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50239536
PNG
(CHEMBL3902093)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(OCCCCCCCCOCC#C)cc1
Show InChI InChI=1S/C36H42N6O2/c1-3-22-43-23-8-6-4-5-7-9-24-44-30-14-10-27(11-15-30)35-37-31-16-12-28(25-33(31)39-35)36-38-32-17-13-29(26-34(32)40-36)42-20-18-41(2)19-21-42/h1,10-17,25-26H,4-9,18-24H2,2H3,(H,37,39)(H,38,40)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Clemson University

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding

J Med Chem 60: 4904-4922 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00191
BindingDB Entry DOI: 10.7270/Q2XW4N0B
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50239538
PNG
(CHEMBL3953305)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(OCCCCCCCCCCCCOCC#C)cc1
Show InChI InChI=1S/C40H50N6O2/c1-3-26-47-27-12-10-8-6-4-5-7-9-11-13-28-48-34-18-14-31(15-19-34)39-41-35-20-16-32(29-37(35)43-39)40-42-36-21-17-33(30-38(36)44-40)46-24-22-45(2)23-25-46/h1,14-21,29-30H,4-13,22-28H2,2H3,(H,41,43)(H,42,44)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Clemson University

Curated by ChEMBL


Assay Description
Inhibition of human DNA topoisomerase 1 using plasmid pBAD-GFPuv as substrate after 30 mins by agarose gel electrophoresis

J Med Chem 60: 4904-4922 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00191
BindingDB Entry DOI: 10.7270/Q2XW4N0B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%