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Compile Data Set for Download or QSAR

Found 22 hits from CSIR - Indian Institute of Chemical Biology   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Lipoxygenase (SLO)


(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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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 (SLO)


(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 (SLO)


(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 (SLO)


(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 (SLO)


(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 (SLO)


(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 (SLO)


(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 (SLO)


(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 (SLO)


(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 (SLO)


(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 (SLO)


(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
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/an/an/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
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/an/an/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
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/an/an/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
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/an/an/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
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/an/an/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
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/an/an/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
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/an/an/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
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/an/an/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
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/an/an/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
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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MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.85E+4n/an/an/an/an/an/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
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.87E+5n/an/an/an/an/an/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