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Compile Data Set for Download or QSAR

Found 27 hits with Last Name = 'agarwal' and Initial = 'r'   
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
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189883
PNG
(CHEMBL1999371)
Show SMILES OC(=O)c1ccccc1C(=O)c1ccc-2c(Cc3ccccc-23)c1
Show InChI InChI=1S/C21H14O3/c22-20(18-7-3-4-8-19(18)21(23)24)14-9-10-17-15(12-14)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2,(H,23,24)
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1.29E+3n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of protease activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by Dixon plot analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189879
PNG
(CHEMBL3827999)
Show SMILES Oc1cc2cc3ccccc3cc2cc1C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H15NO2/c23-20-13-17-11-15-7-5-4-6-14(15)10-16(17)12-19(20)21(24)22-18-8-2-1-3-9-18/h1-13,23H,(H,22,24)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189880
PNG
(CHEMBL3828454)
Show SMILES OC(=O)c1cc(ccc1-c1ccc(cc1C(=O)Nc1ccc-2c(Cc3ccccc-23)c1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C27H17N3O7/c31-26(28-17-5-8-21-16(12-17)11-15-3-1-2-4-20(15)21)24-13-18(29(34)35)6-9-22(24)23-10-7-19(30(36)37)14-25(23)27(32)33/h1-10,12-14H,11H2,(H,28,31)(H,32,33)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189881
PNG
(CHEMBL3827632)
Show SMILES OC(=O)c1cc(Cl)ccc1-c1ccc(Cl)cc1C(=O)Nc1ccc-2c(Cc3cc(Cl)cc(Cl)c-23)c1
Show InChI InChI=1S/C27H15Cl4NO3/c28-15-1-4-20(21-5-2-16(29)11-23(21)27(34)35)22(10-15)26(33)32-18-3-6-19-13(9-18)7-14-8-17(30)12-24(31)25(14)19/h1-6,8-12H,7H2,(H,32,33)(H,34,35)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50322673
PNG
(2'-(9H-fluoren-2-ylcarbamoyl)-4,4'-dichlorobipheny...)
Show SMILES OC(=O)c1cc(Cl)ccc1-c1ccc(Cl)cc1C(=O)Nc1ccc-2c(Cc3ccccc-23)c1
Show InChI InChI=1S/C27H17Cl2NO3/c28-17-5-8-22(23-9-6-18(29)14-25(23)27(32)33)24(13-17)26(31)30-19-7-10-21-16(12-19)11-15-3-1-2-4-20(15)21/h1-10,12-14H,11H2,(H,30,31)(H,32,33)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM60989
PNG
((3S)-2-[(2S,3S)-2-(hydroxymethyl)-3-(3-methoxy-4-o...)
Show SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1CO)C1Oc2cc(O)cc(O)c2C(O)C1=O
Show InChI InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,22,24-30H,10H2,1H3/t20-,22?,24-,25?/m0/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in pooled human liver microsomes assessed as reduction in enzyme-mediated (S)-warfarin 7-hydroxylation by HPLC/MS-MS method


Bioorg Med Chem 21: 742-7 (2013)


Article DOI: 10.1016/j.bmc.2012.11.035
BindingDB Entry DOI: 10.7270/Q23R0V65
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189882
PNG
(CHEMBL3828595)
Show SMILES Clc1cc2Cc3cc(ccc3-c2c(Cl)c1)-n1c(=O)c2cc(Cl)ccc2c2ccc(Cl)cc2c1=O
Show InChI InChI=1S/C27H13Cl4NO2/c28-15-1-4-20-21-5-2-16(29)11-23(21)27(34)32(26(33)22(20)10-15)18-3-6-19-13(9-18)7-14-8-17(30)12-24(31)25(14)19/h1-6,8-12H,7H2
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n/an/a 9.80E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50081726
PNG
(CHEMBL3623268)
Show SMILES COc1ccc(\C=C2\NC(=S)NC2=O)cc1C
Show InChI InChI=1S/C17H19N3O/c18-15-3-1-13(2-4-15)17-10-16(21-19-17)9-14-11-20-7-5-12(14)6-8-20/h1-4,9-10,12H,5-8,11,18H2/b14-9-
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n/an/an/an/a>1.00E+5n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50081727
PNG
(CHEMBL3623269)
Show SMILES COc1cccc(\C=C2\NC(=S)NC2=O)c1
Show InChI InChI=1S/C17H18N2O3/c20-16-2-1-12(8-17(16)21)15-9-14(22-18-15)7-13-10-19-5-3-11(13)4-6-19/h1-2,7-9,11,20-21H,3-6,10H2/b13-7-
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n/an/an/an/a>1.00E+5n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50095648
PNG
(CHEMBL3623270)
Show SMILES COc1ccc(\C=C2\NC(=S)NC2=O)cc1
Show InChI InChI=1S/C8H9ClN8O2/c1-11-8(15-17(18)19)13-4-5-2-6(14-16-10)7(9)12-3-5/h2-3H,4H2,1H3,(H2,11,13,15)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50095650
PNG
(CHEMBL3623271)
Show SMILES Cc1ccc(\C=C2\NC(=S)NC2=O)cc1
Show InChI InChI=1S/C8H10ClN5O2/c1-10-8(13-14(15)16)12-5-6-2-3-7(9)11-4-6/h2-4H,5H2,1H3,(H2,10,12,13)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50114770
PNG
(CHEMBL3623272)
Show SMILES COc1ccc(cn1)-c1ccc(\C=C2\NC(=O)NC2=O)s1
Show InChI InChI=1S/C9H11FN2O/c10-9-8(2-1-4-12-9)13-6-7-3-5-11-7/h1-2,4,7,11H,3,5-6H2
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n/an/an/an/a>1.00E+5n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50114772
PNG
(CHEMBL3623273)
Show SMILES COc1ccc(cn1)-c1csc(\C=C2\NC(=O)NC2=O)c1
Show InChI InChI=1S/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2
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n/an/an/an/a>1.00E+5n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50332532
PNG
((E)-5-(3,4,5-trimethoxybenzylidene)imidazolidine-2...)
Show SMILES COc1cc(\C=C2\NC(=O)NC2=O)cc(OC)c1OC
Show InChI InChI=1S/C13H14N2O5/c1-18-9-5-7(6-10(19-2)11(9)20-3)4-8-12(16)15-13(17)14-8/h4-6H,1-3H3,(H2,14,15,16,17)/b8-4+
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n/an/an/an/a>1.00E+5n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50115810
PNG
(CHEMBL139899)
Show SMILES COc1ccc(C=C2NC(=O)NC2=O)cc1OC
Show InChI InChI=1S/C11H16N2/c1-9-5-6-10(8-12-9)11-4-3-7-13(11)2/h5-6,8,11H,3-4,7H2,1-2H3
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Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50119350
PNG
(CHEMBL3623274)
Show SMILES COc1ccc(\C=C2\NC(=O)NC2=O)cc1C
Show InChI InChI=1S/C15H24N2/c1-3-4-5-7-14-10-9-13(12-16-14)15-8-6-11-17(15)2/h9-10,12,15H,3-8,11H2,1-2H3
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Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50119351
PNG
(CHEMBL3623275)
Show SMILES Brc1csc(\C=C2\NC(=O)NC2=O)c1
Show InChI InChI=1S/C12H18N2/c1-3-11-7-6-10(9-13-11)12-5-4-8-14(12)2/h6-7,9,12H,3-5,8H2,1-2H3
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n/an/an/an/a>1.00E+5n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50119352
PNG
(CHEMBL3623276)
Show SMILES Cc1cc(C)cc(\C=C2\NC(=O)NC2=O)c1
Show InChI InChI=1S/C13H20N2/c1-3-5-12-8-7-11(10-14-12)13-6-4-9-15(13)2/h7-8,10,13H,3-6,9H2,1-2H3
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Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50119353
PNG
(CHEMBL3623277)
Show SMILES Cc1ccc(\C=C2\NC(=O)NC2=O)cc1
Show InChI InChI=1S/C14H22N2/c1-3-4-6-13-9-8-12(11-15-13)14-7-5-10-16(14)2/h8-9,11,14H,3-7,10H2,1-2H3
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Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50049758
PNG
(CHEMBL3623267)
Show SMILES [O-][N+](=O)c1ccc(\C=C2\NC(=S)NC2=O)cc1
Show InChI InChI=1S/C11H16N2O/c1-13-7-3-4-10(13)9-14-11-5-2-6-12-8-11/h2,5-6,8,10H,3-4,7,9H2,1H3/t10-/m1/s1
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Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50049755
PNG
(CHEMBL3623266)
Show SMILES COc1ccc(cn1)-c1ccc(\C=C2\NC(=S)NC2=O)s1
Show InChI InChI=1S/C10H14N2O/c1-12-6-4-9(12)8-13-10-3-2-5-11-7-10/h2-3,5,7,9H,4,6,8H2,1H3/t9-/m1/s1
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n/an/an/an/a 1.01E+4n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50049752
PNG
(CHEMBL3623265)
Show SMILES COc1ccc(cn1)-c1csc(\C=C2\NC(=S)NC2=O)c1
Show InChI InChI=1S/C10H14N2O/c1-12-6-4-9(12)8-13-10-3-2-5-11-7-10/h2-3,5,7,9H,4,6,8H2,1H3/t9-/m0/s1
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n/an/an/an/a 3.03E+4n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50445298
PNG
(CHEMBL3104229)
Show SMILES O=C1NC(=S)N\C1=C\c1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C13H9N3OS2/c17-12-10(15-13(18)16-12)6-9-3-4-11(19-9)8-2-1-5-14-7-8/h1-7H,(H2,15,16,17,18)/b10-6+
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n/an/an/an/a 2.77E+4n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50049751
PNG
(CHEMBL3623264)
Show SMILES COc1cc(\C=C2\NC(=S)NC2=O)cc(OC)c1OC
Show InChI InChI=1S/C10H14N2O/c1-3-9(12-6-1)8-13-10-4-2-5-11-7-10/h2,4-5,7,9,12H,1,3,6,8H2/t9-/m1/s1
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n/an/an/an/a 9.32E+4n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50018914
PNG
(CHEMBL3623263)
Show SMILES COc1ccc(\C=C2\NC(=S)NC2=O)cc1OC
Show InChI InChI=1S/C20H26N5O7P/c1-2-3-4-12-5-7-13(8-6-12)22-20-23-18-17(19(27)24-20)21-11-25(18)16-9-14(26)15(32-16)10-31-33(28,29)30/h5-8,11,14-16,26H,2-4,9-10H2,1H3,(H2,28,29,30)(H2,22,23,24,27)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50013078
PNG
(CHEMBL3623261)
Show SMILES Cn1cc(\C=C2\NC(=S)NC2=O)c2ccccc12
Show InChI InChI=1S/C16H25N5O4/c1-2-3-4-5-6-17-16-19-14-13(15(24)20-16)18-9-21(14)12-7-10(23)11(8-22)25-12/h9-12,22-23H,2-8H2,1H3,(H2,17,19,20,24)
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n/an/an/an/a 4.90E+4n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50018912
PNG
(CHEMBL3623262)
Show SMILES Brc1csc(\C=C2\NC(=S)NC2=O)c1
Show InChI InChI=1S/C16H18N5O7P/c22-10-6-12(28-11(10)7-27-29(24,25)26)21-8-17-13-14(21)19-16(20-15(13)23)18-9-4-2-1-3-5-9/h1-5,8,10-12,22H,6-7H2,(H2,24,25,26)(H2,18,19,20,23)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Shiv Nadar University

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA is...


Eur J Med Chem 102: 540-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.032
BindingDB Entry DOI: 10.7270/Q2FB54SZ
More data for this
Ligand-Target Pair