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Compile Data Set for Download or QSAR

Found 34 hits with Last Name = 'jaisankar' and Initial = 'p'   
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
Lipoxygenase


(Glycine max (Soybean))
BDBM222272
PNG
(5-(4-Bromo-phenyl)-4[2-(4-bromo-phenyl)-2-oxo-ethy...)
Show SMILES COC(=O)c1c(C)oc(c1CC(=O)c1ccc(Br)cc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C21H16Br2O4/c1-12-19(21(25)26-2)17(11-18(24)13-3-7-15(22)8-4-13)20(27-12)14-5-9-16(23)10-6-14/h3-10H,11H2,1-2H3
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UniProtKB/TrEMBL

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Article
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70.9n/an/an/an/an/an/an/an/a



CSIR - Indian Institute of Chemical Biology



Assay Description
The crystal structure of soybean lipoxygenase-1 (PDB code: 3PZW), was used in our docking experiments. The 3D structure of 3PZW was reported by Chrus...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max (Soybean))
BDBM222273
PNG
(5-(4-Bromo-phenyl)-4[2-(4-bromo-phenyl)-2-oxo-ethy...)
Show SMILES CCOC(=O)c1c(C)oc(c1CC(=O)c1ccc(Br)cc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H18Br2O4/c1-3-27-22(26)20-13(2)28-21(15-6-10-17(24)11-7-15)18(20)12-19(25)14-4-8-16(23)9-5-14/h4-11H,3,12H2,1-2H3
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141n/an/an/an/an/an/an/an/a



CSIR - Indian Institute of Chemical Biology



Assay Description
The crystal structure of soybean lipoxygenase-1 (PDB code: 3PZW), was used in our docking experiments. The 3D structure of 3PZW was reported by Chrus...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max (Soybean))
BDBM222270
PNG
(Methyl 2-methyl-5-(4-methylphenyl)-4-[2-(4-methylp...)
Show SMILES COC(=O)c1c(C)oc(c1CC(=O)c1ccc(C)cc1)-c1ccc(C)cc1
Show InChI InChI=1S/C23H22O4/c1-14-5-9-17(10-6-14)20(24)13-19-21(23(25)26-4)16(3)27-22(19)18-11-7-15(2)8-12-18/h5-12H,13H2,1-4H3
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179n/an/an/an/an/an/an/an/a



CSIR - Indian Institute of Chemical Biology



Assay Description
The crystal structure of soybean lipoxygenase-1 (PDB code: 3PZW), was used in our docking experiments. The 3D structure of 3PZW was reported by Chrus...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max (Soybean))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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232n/an/an/an/an/an/an/an/a



CSIR - Indian Institute of Chemical Biology



Assay Description
The crystal structure of soybean lipoxygenase-1 (PDB code: 3PZW), was used in our docking experiments. The 3D structure of 3PZW was reported by Chrus...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max (Soybean))
BDBM222271
PNG
(2-Methyl-4-(2-oxo-2-p-tolyl-ethyl)-5-p-tolyl-furan...)
Show SMILES CCOC(=O)c1c(C)oc(c1CC(=O)c1ccc(C)cc1)-c1ccc(C)cc1
Show InChI InChI=1S/C24H24O4/c1-5-27-24(26)22-17(4)28-23(19-12-8-16(3)9-13-19)20(22)14-21(25)18-10-6-15(2)7-11-18/h6-13H,5,14H2,1-4H3
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246n/an/an/an/an/an/an/an/a



CSIR - Indian Institute of Chemical Biology



Assay Description
The crystal structure of soybean lipoxygenase-1 (PDB code: 3PZW), was used in our docking experiments. The 3D structure of 3PZW was reported by Chrus...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max (Soybean))
BDBM222274
PNG
(5-(4-Chloro-phenyl)-4[2-(4-chloro-phenyl)-2-oxo-et...)
Show SMILES COC(=O)c1c(C)oc(c1CC(=O)c1ccc(Cl)cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H16Cl2O4/c1-12-19(21(25)26-2)17(11-18(24)13-3-7-15(22)8-4-13)20(27-12)14-5-9-16(23)10-6-14/h3-10H,11H2,1-2H3
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313n/an/an/an/an/an/an/an/a



CSIR - Indian Institute of Chemical Biology



Assay Description
The crystal structure of soybean lipoxygenase-1 (PDB code: 3PZW), was used in our docking experiments. The 3D structure of 3PZW was reported by Chrus...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max (Soybean))
BDBM222275
PNG
(5-(4-Chloro-phenyl)-4[2-(4-chloro-phenyl)-2-oxo-et...)
Show SMILES CCOC(=O)c1c(C)oc(c1CC(=O)c1ccc(Cl)cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H18Cl2O4/c1-3-27-22(26)20-13(2)28-21(15-6-10-17(24)11-7-15)18(20)12-19(25)14-4-8-16(23)9-5-14/h4-11H,3,12H2,1-2H3
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345n/an/an/an/an/an/an/an/a



CSIR - Indian Institute of Chemical Biology



Assay Description
The crystal structure of soybean lipoxygenase-1 (PDB code: 3PZW), was used in our docking experiments. The 3D structure of 3PZW was reported by Chrus...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max (Soybean))
BDBM222277
PNG
(5-(3-Chloro-4-methyl-phenyl)-4-[2-(3-chloro-4-meth...)
Show SMILES COC(=O)c1c(C)oc(c1CC(=O)c1ccc(C)c(Cl)c1)-c1ccc(C)c(Cl)c1
Show InChI InChI=1S/C23H20Cl2O4/c1-12-5-7-15(9-18(12)24)20(26)11-17-21(23(27)28-4)14(3)29-22(17)16-8-6-13(2)19(25)10-16/h5-10H,11H2,1-4H3
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357n/an/an/an/an/an/an/an/a



CSIR - Indian Institute of Chemical Biology



Assay Description
The crystal structure of soybean lipoxygenase-1 (PDB code: 3PZW), was used in our docking experiments. The 3D structure of 3PZW was reported by Chrus...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max (Soybean))
BDBM222276
PNG
(5-(3-Chloro-4-methyl-phenyl)-4-[2-(3-chloro-4-meth...)
Show SMILES CCOC(=O)c1c(C)oc(c1CC(=O)c1ccc(C)c(Cl)c1)-c1ccc(C)c(Cl)c1
Show InChI InChI=1S/C24H22Cl2O4/c1-5-29-24(28)22-15(4)30-23(17-9-7-14(3)20(26)11-17)18(22)12-21(27)16-8-6-13(2)19(25)10-16/h6-11H,5,12H2,1-4H3
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539n/an/an/an/an/an/an/an/a



CSIR - Indian Institute of Chemical Biology



Assay Description
The crystal structure of soybean lipoxygenase-1 (PDB code: 3PZW), was used in our docking experiments. The 3D structure of 3PZW was reported by Chrus...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max (Soybean))
BDBM222268
PNG
(2-Methyl-4-(2-oxo-2-phenyl-ethyl)-5-phenyl-furan-3...)
Show SMILES COC(=O)c1c(C)oc(c1CC(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C21H18O4/c1-14-19(21(23)24-2)17(13-18(22)15-9-5-3-6-10-15)20(25-14)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3
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662n/an/an/an/an/an/an/an/a



CSIR - Indian Institute of Chemical Biology



Assay Description
The crystal structure of soybean lipoxygenase-1 (PDB code: 3PZW), was used in our docking experiments. The 3D structure of 3PZW was reported by Chrus...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max (Soybean))
BDBM222269
PNG
(2-Methyl-4-(2-oxo-2-phenyl-ethyl)-5-phenyl-furan-3...)
Show SMILES CCOC(=O)c1c(C)oc(c1CC(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C22H20O4/c1-3-25-22(24)20-15(2)26-21(17-12-8-5-9-13-17)18(20)14-19(23)16-10-6-4-7-11-16/h4-13H,3,14H2,1-2H3
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868n/an/an/an/an/an/an/an/a



CSIR - Indian Institute of Chemical Biology



Assay Description
The crystal structure of soybean lipoxygenase-1 (PDB code: 3PZW), was used in our docking experiments. The 3D structure of 3PZW was reported by Chrus...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM222272
PNG
(5-(4-Bromo-phenyl)-4[2-(4-bromo-phenyl)-2-oxo-ethy...)
Show SMILES COC(=O)c1c(C)oc(c1CC(=O)c1ccc(Br)cc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C21H16Br2O4/c1-12-19(21(25)26-2)17(11-18(24)13-3-7-15(22)8-4-13)20(27-12)14-5-9-16(23)10-6-14/h3-10H,11H2,1-2H3
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n/an/a 1.28E+4n/an/an/an/a8.0n/a



CSIR - Indian Institute of Chemical Biology



Assay Description
SLO inhibition was studied by spectrophotometric assay by measuring the change in the absorbance at 234 nm due to formation of hydroperoxylinoleic ac...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM222273
PNG
(5-(4-Bromo-phenyl)-4[2-(4-bromo-phenyl)-2-oxo-ethy...)
Show SMILES CCOC(=O)c1c(C)oc(c1CC(=O)c1ccc(Br)cc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H18Br2O4/c1-3-27-22(26)20-13(2)28-21(15-6-10-17(24)11-7-15)18(20)12-19(25)14-4-8-16(23)9-5-14/h4-11H,3,12H2,1-2H3
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n/an/a 2.12E+4n/an/an/an/a8.0n/a



CSIR - Indian Institute of Chemical Biology



Assay Description
SLO inhibition was studied by spectrophotometric assay by measuring the change in the absorbance at 234 nm due to formation of hydroperoxylinoleic ac...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM222270
PNG
(Methyl 2-methyl-5-(4-methylphenyl)-4-[2-(4-methylp...)
Show SMILES COC(=O)c1c(C)oc(c1CC(=O)c1ccc(C)cc1)-c1ccc(C)cc1
Show InChI InChI=1S/C23H22O4/c1-14-5-9-17(10-6-14)20(24)13-19-21(23(25)26-4)16(3)27-22(19)18-11-7-15(2)8-12-18/h5-12H,13H2,1-4H3
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n/an/a 2.21E+4n/an/an/an/a8.0n/a



CSIR - Indian Institute of Chemical Biology



Assay Description
SLO inhibition was studied by spectrophotometric assay by measuring the change in the absorbance at 234 nm due to formation of hydroperoxylinoleic ac...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM222271
PNG
(2-Methyl-4-(2-oxo-2-p-tolyl-ethyl)-5-p-tolyl-furan...)
Show SMILES CCOC(=O)c1c(C)oc(c1CC(=O)c1ccc(C)cc1)-c1ccc(C)cc1
Show InChI InChI=1S/C24H24O4/c1-5-27-24(26)22-17(4)28-23(19-12-8-16(3)9-13-19)20(22)14-21(25)18-10-6-15(2)7-11-18/h6-13H,5,14H2,1-4H3
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n/an/a 2.26E+4n/an/an/an/a8.0n/a



CSIR - Indian Institute of Chemical Biology



Assay Description
SLO inhibition was studied by spectrophotometric assay by measuring the change in the absorbance at 234 nm due to formation of hydroperoxylinoleic ac...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM222275
PNG
(5-(4-Chloro-phenyl)-4[2-(4-chloro-phenyl)-2-oxo-et...)
Show SMILES CCOC(=O)c1c(C)oc(c1CC(=O)c1ccc(Cl)cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H18Cl2O4/c1-3-27-22(26)20-13(2)28-21(15-6-10-17(24)11-7-15)18(20)12-19(25)14-4-8-16(23)9-5-14/h4-11H,3,12H2,1-2H3
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n/an/a 3.20E+4n/an/an/an/a8.0n/a



CSIR - Indian Institute of Chemical Biology



Assay Description
SLO inhibition was studied by spectrophotometric assay by measuring the change in the absorbance at 234 nm due to formation of hydroperoxylinoleic ac...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM222274
PNG
(5-(4-Chloro-phenyl)-4[2-(4-chloro-phenyl)-2-oxo-et...)
Show SMILES COC(=O)c1c(C)oc(c1CC(=O)c1ccc(Cl)cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H16Cl2O4/c1-12-19(21(25)26-2)17(11-18(24)13-3-7-15(22)8-4-13)20(27-12)14-5-9-16(23)10-6-14/h3-10H,11H2,1-2H3
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n/an/a 3.25E+4n/an/an/an/a8.0n/a



CSIR - Indian Institute of Chemical Biology



Assay Description
SLO inhibition was studied by spectrophotometric assay by measuring the change in the absorbance at 234 nm due to formation of hydroperoxylinoleic ac...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 3.27E+4n/an/an/an/a8.0n/a



CSIR - Indian Institute of Chemical Biology



Assay Description
SLO inhibition was studied by spectrophotometric assay by measuring the change in the absorbance at 234 nm due to formation of hydroperoxylinoleic ac...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM222277
PNG
(5-(3-Chloro-4-methyl-phenyl)-4-[2-(3-chloro-4-meth...)
Show SMILES COC(=O)c1c(C)oc(c1CC(=O)c1ccc(C)c(Cl)c1)-c1ccc(C)c(Cl)c1
Show InChI InChI=1S/C23H20Cl2O4/c1-12-5-7-15(9-18(12)24)20(26)11-17-21(23(27)28-4)14(3)29-22(17)16-8-6-13(2)19(25)10-16/h5-10H,11H2,1-4H3
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n/an/a 4.75E+4n/an/an/an/a8.0n/a



CSIR - Indian Institute of Chemical Biology



Assay Description
SLO inhibition was studied by spectrophotometric assay by measuring the change in the absorbance at 234 nm due to formation of hydroperoxylinoleic ac...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM222276
PNG
(5-(3-Chloro-4-methyl-phenyl)-4-[2-(3-chloro-4-meth...)
Show SMILES CCOC(=O)c1c(C)oc(c1CC(=O)c1ccc(C)c(Cl)c1)-c1ccc(C)c(Cl)c1
Show InChI InChI=1S/C24H22Cl2O4/c1-5-29-24(28)22-15(4)30-23(17-9-7-14(3)20(26)11-17)18(22)12-21(27)16-8-6-13(2)19(25)10-16/h6-11H,5,12H2,1-4H3
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n/an/a 5.65E+4n/an/an/an/a8.0n/a



CSIR - Indian Institute of Chemical Biology



Assay Description
SLO inhibition was studied by spectrophotometric assay by measuring the change in the absorbance at 234 nm due to formation of hydroperoxylinoleic ac...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM222268
PNG
(2-Methyl-4-(2-oxo-2-phenyl-ethyl)-5-phenyl-furan-3...)
Show SMILES COC(=O)c1c(C)oc(c1CC(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C21H18O4/c1-14-19(21(23)24-2)17(13-18(22)15-9-5-3-6-10-15)20(25-14)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3
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n/an/a 7.85E+4n/an/an/an/a8.0n/a



CSIR - Indian Institute of Chemical Biology



Assay Description
SLO inhibition was studied by spectrophotometric assay by measuring the change in the absorbance at 234 nm due to formation of hydroperoxylinoleic ac...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Alpha-glucosidase MAL32


(Saccharomyces cerevisiae)
BDBM222412
PNG
(3-[1-(3,4, 5-trimethoxyphenyl)-1H-[1,2,3]triazol-4...)
Show SMILES COc1cc(cc(OC)c1OC)-n1cc(CCC(=O)N[C@@H]2OC(CO)[C@@H](O)C(O)C2O)nn1 |r|
Show InChI InChI=1S/C20H28N4O9/c1-30-12-6-11(7-13(31-2)19(12)32-3)24-8-10(22-23-24)4-5-15(26)21-20-18(29)17(28)16(27)14(9-25)33-20/h6-8,14,16-18,20,25,27-29H,4-5,9H2,1-3H3,(H,21,26)/t14?,16-,17?,18?,20-/m1/s1
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n/an/a 1.21E+5n/an/an/an/a6.81



CSIR-Indian Institute of Chemical Biology



Assay Description
Briefly, the sample solution (25 μL, 1.0 mM solution in DMSO) was mixed with enzyme solution (25 μL, 0.5 U/mL prepared in 0.1 M phosphate buffe...


Bioorg Chem 72: 11-20 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.006
BindingDB Entry DOI: 10.7270/Q2D7999X
More data for this
Ligand-Target Pair
Alpha-glucosidase MAL32


(Saccharomyces cerevisiae)
BDBM222411
PNG
(3-[1-(2,5-Dimethoxyphenyl)-1H-[1,2,3]triazol-4-yl]...)
Show SMILES COc1ccc(OC)c(c1)-n1cc(CCC(=O)N[C@@H]2OC(CO)[C@@H](O)C(O)C2O)nn1 |r|
Show InChI InChI=1S/C19H26N4O8/c1-29-11-4-5-13(30-2)12(7-11)23-8-10(21-22-23)3-6-15(25)20-19-18(28)17(27)16(26)14(9-24)31-19/h4-5,7-8,14,16-19,24,26-28H,3,6,9H2,1-2H3,(H,20,25)/t14?,16-,17?,18?,19-/m1/s1
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n/an/a 1.28E+5n/an/an/an/a6.81



CSIR-Indian Institute of Chemical Biology



Assay Description
Briefly, the sample solution (25 μL, 1.0 mM solution in DMSO) was mixed with enzyme solution (25 μL, 0.5 U/mL prepared in 0.1 M phosphate buffe...


Bioorg Chem 72: 11-20 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.006
BindingDB Entry DOI: 10.7270/Q2D7999X
More data for this
Ligand-Target Pair
Alpha-glucosidase MAL32


(Saccharomyces cerevisiae)
BDBM23406
PNG
((3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5...)
Show SMILES C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O |t:37|
Show InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1
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n/an/a 1.31E+5n/an/an/an/a6.81



CSIR-Indian Institute of Chemical Biology



Assay Description
Briefly, the sample solution (25 μL, 1.0 mM solution in DMSO) was mixed with enzyme solution (25 μL, 0.5 U/mL prepared in 0.1 M phosphate buffe...


Bioorg Chem 72: 11-20 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.006
BindingDB Entry DOI: 10.7270/Q2D7999X
More data for this
Ligand-Target Pair
Alpha-glucosidase MAL32


(Saccharomyces cerevisiae)
BDBM222407
PNG
(3-[1-(4-Hydroxyphenyl)-1H-[1,2,3]triazol-4-yl]-N-(...)
Show SMILES OCC1O[C@@H](NC(=O)CCc2cn(nn2)-c2ccc(O)cc2)C(O)C(O)[C@@H]1O |r|
Show InChI InChI=1S/C17H22N4O7/c22-8-12-14(25)15(26)16(27)17(28-12)18-13(24)6-1-9-7-21(20-19-9)10-2-4-11(23)5-3-10/h2-5,7,12,14-17,22-23,25-27H,1,6,8H2,(H,18,24)/t12?,14-,15?,16?,17-/m1/s1
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n/an/a 1.48E+5n/an/an/an/a6.81



CSIR-Indian Institute of Chemical Biology



Assay Description
Briefly, the sample solution (25 μL, 1.0 mM solution in DMSO) was mixed with enzyme solution (25 μL, 0.5 U/mL prepared in 0.1 M phosphate buffe...


Bioorg Chem 72: 11-20 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.006
BindingDB Entry DOI: 10.7270/Q2D7999X
More data for this
Ligand-Target Pair
Alpha-glucosidase MAL32


(Saccharomyces cerevisiae)
BDBM222406
PNG
(3-[1-(4-Methoxyphenyl)-1H-[1,2,3]triazol-4-yl]-N-(...)
Show SMILES COc1ccc(cc1)-n1cc(CCC(=O)N[C@@H]2OC(CO)[C@@H](O)C(O)C2O)nn1 |r|
Show InChI InChI=1S/C18H24N4O7/c1-28-12-5-3-11(4-6-12)22-8-10(20-21-22)2-7-14(24)19-18-17(27)16(26)15(25)13(9-23)29-18/h3-6,8,13,15-18,23,25-27H,2,7,9H2,1H3,(H,19,24)/t13?,15-,16?,17?,18-/m1/s1
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n/an/a 1.56E+5n/an/an/an/a6.81



CSIR-Indian Institute of Chemical Biology



Assay Description
Briefly, the sample solution (25 μL, 1.0 mM solution in DMSO) was mixed with enzyme solution (25 μL, 0.5 U/mL prepared in 0.1 M phosphate buffe...


Bioorg Chem 72: 11-20 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.006
BindingDB Entry DOI: 10.7270/Q2D7999X
More data for this
Ligand-Target Pair
Alpha-glucosidase MAL32


(Saccharomyces cerevisiae)
BDBM222408
PNG
(3-[1-(4-Methylphenyl)-1H-[1,2,3]triazol-4-yl]-N-(2...)
Show SMILES Cc1ccc(cc1)-n1cc(CCC(=O)N[C@@H]2OC(CO)[C@@H](O)C(O)C2O)nn1 |r|
Show InChI InChI=1S/C18H24N4O6/c1-10-2-5-12(6-3-10)22-8-11(20-21-22)4-7-14(24)19-18-17(27)16(26)15(25)13(9-23)28-18/h2-3,5-6,8,13,15-18,23,25-27H,4,7,9H2,1H3,(H,19,24)/t13?,15-,16?,17?,18-/m1/s1
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n/an/a 1.89E+5n/an/an/an/a6.81



CSIR-Indian Institute of Chemical Biology



Assay Description
Briefly, the sample solution (25 μL, 1.0 mM solution in DMSO) was mixed with enzyme solution (25 μL, 0.5 U/mL prepared in 0.1 M phosphate buffe...


Bioorg Chem 72: 11-20 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.006
BindingDB Entry DOI: 10.7270/Q2D7999X
More data for this
Ligand-Target Pair
Alpha-glucosidase MAL32


(Saccharomyces cerevisiae)
BDBM222405
PNG
(3-(1-Phenyl-1H-[1,2,3]triazol-4-yl)-N-(2,3,4,6-tet...)
Show SMILES OCC1O[C@@H](NC(=O)CCc2cn(nn2)-c2ccccc2)C(O)C(O)[C@@H]1O |r|
Show InChI InChI=1S/C17H22N4O6/c22-9-12-14(24)15(25)16(26)17(27-12)18-13(23)7-6-10-8-21(20-19-10)11-4-2-1-3-5-11/h1-5,8,12,14-17,22,24-26H,6-7,9H2,(H,18,23)/t12?,14-,15?,16?,17-/m1/s1
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n/an/a 2.66E+5n/an/an/an/a6.81



CSIR-Indian Institute of Chemical Biology



Assay Description
Briefly, the sample solution (25 μL, 1.0 mM solution in DMSO) was mixed with enzyme solution (25 μL, 0.5 U/mL prepared in 0.1 M phosphate buffe...


Bioorg Chem 72: 11-20 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.006
BindingDB Entry DOI: 10.7270/Q2D7999X
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM222269
PNG
(2-Methyl-4-(2-oxo-2-phenyl-ethyl)-5-phenyl-furan-3...)
Show SMILES CCOC(=O)c1c(C)oc(c1CC(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C22H20O4/c1-3-25-22(24)20-15(2)26-21(17-12-8-5-9-13-17)18(20)14-19(23)16-10-6-4-7-11-16/h4-13H,3,14H2,1-2H3
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n/an/a 2.87E+5n/an/an/an/a8.0n/a



CSIR - Indian Institute of Chemical Biology



Assay Description
SLO inhibition was studied by spectrophotometric assay by measuring the change in the absorbance at 234 nm due to formation of hydroperoxylinoleic ac...


Bioorg Chem 71: 97-101 (2017)


Article DOI: 10.1016/j.bioorg.2017.01.016
BindingDB Entry DOI: 10.7270/Q2F76BCD
More data for this
Ligand-Target Pair
Alpha-glucosidase MAL32


(Saccharomyces cerevisiae)
BDBM222409
PNG
(3-(1-Benzyl-1H-[1,2,3]triazol-4-yl)-N-(2,3,4,6-tet...)
Show SMILES OCC1O[C@@H](NC(=O)CCc2cn(Cc3ccccc3)nn2)C(O)C(O)[C@@H]1O |r|
Show InChI InChI=1S/C18H24N4O6/c23-10-13-15(25)16(26)17(27)18(28-13)19-14(24)7-6-12-9-22(21-20-12)8-11-4-2-1-3-5-11/h1-5,9,13,15-18,23,25-27H,6-8,10H2,(H,19,24)/t13?,15-,16?,17?,18-/m1/s1
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n/an/a 3.42E+5n/an/an/an/a6.81



CSIR-Indian Institute of Chemical Biology



Assay Description
Briefly, the sample solution (25 μL, 1.0 mM solution in DMSO) was mixed with enzyme solution (25 μL, 0.5 U/mL prepared in 0.1 M phosphate buffe...


Bioorg Chem 72: 11-20 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.006
BindingDB Entry DOI: 10.7270/Q2D7999X
More data for this
Ligand-Target Pair
Alpha-glucosidase MAL32


(Saccharomyces cerevisiae)
BDBM222410
PNG
(3-(1-Naphthyl-1H-[1,2,3]triazol-4-yl)-N-(2,3,4,6-t...)
Show SMILES OCC1O[C@@H](NC(=O)CCc2cn(nn2)-c2ccc3ccccc3c2)C(O)C(O)[C@@H]1O |r|
Show InChI InChI=1S/C21H24N4O6/c26-11-16-18(28)19(29)20(30)21(31-16)22-17(27)8-6-14-10-25(24-23-14)15-7-5-12-3-1-2-4-13(12)9-15/h1-5,7,9-10,16,18-21,26,28-30H,6,8,11H2,(H,22,27)/t16?,18-,19?,20?,21-/m1/s1
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n/an/a 4.57E+5n/an/an/an/a6.81



CSIR-Indian Institute of Chemical Biology



Assay Description
Briefly, the sample solution (25 μL, 1.0 mM solution in DMSO) was mixed with enzyme solution (25 μL, 0.5 U/mL prepared in 0.1 M phosphate buffe...


Bioorg Chem 72: 11-20 (2017)


Article DOI: 10.1016/j.bioorg.2017.03.006
BindingDB Entry DOI: 10.7270/Q2D7999X
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Leishmania donovani)
BDBM50239186
PNG
(1,1-Bis(3''-Indolyl)Methane | 3,3''-Diindolylmetha...)
Show SMILES C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2
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n/an/an/a 7.60E+5n/an/an/an/an/a



India Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant drug-resistant Leishmania donovani LdDR50 topoisomerase 1b large subunit F270L, K430N mutant after 24 hrs by equilibr...


Antimicrob Agents Chemother 53: 2589-98 (2009)


Article DOI: 10.1128/AAC.01648-08
BindingDB Entry DOI: 10.7270/Q2542RDS
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Leishmania donovani)
BDBM50239186
PNG
(1,1-Bis(3''-Indolyl)Methane | 3,3''-Diindolylmetha...)
Show SMILES C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2
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n/an/an/a 5.30E+5n/an/an/an/an/a



India Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant drug-resistant Leishmania donovani LdDR50 topoisomerase 1b large subunit F270L mutant after 24 hrs by equilibrium dia...


Antimicrob Agents Chemother 53: 2589-98 (2009)


Article DOI: 10.1128/AAC.01648-08
BindingDB Entry DOI: 10.7270/Q2542RDS
More data for this
Ligand-Target Pair
DNA topoisomerase type IB small subunit


(Leishmania donovani)
BDBM50239186
PNG
(1,1-Bis(3''-Indolyl)Methane | 3,3''-Diindolylmetha...)
Show SMILES C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2
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n/an/an/a 3.80E+5n/an/an/an/an/a



India Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant drug-resistant Leishmania donovani LdDR50 topoisomerase 1b small subunit N184S mutant after 24 hrs by equilibrium dia...


Antimicrob Agents Chemother 53: 2589-98 (2009)


Article DOI: 10.1128/AAC.01648-08
BindingDB Entry DOI: 10.7270/Q2542RDS
More data for this
Ligand-Target Pair