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Compile Data Set for Download or QSAR

Found 15 hits with Last Name = 'vyas' and Initial = 'vk'   
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
5-Lipoxygenase (5-LOX)


(Glycine max (Soybean))
BDBM192705
PNG
(7-(2-hydroxy-3-(6-methoxybenzo[d]thiazol-2-ylamino...)
Show SMILES COc1ccc2nc(NCC(O)COc3ccc4c(C)cc(=O)oc4c3)sc2c1
Show InChI InChI=1S/C21H20N2O5S/c1-12-7-20(25)28-18-8-15(3-5-16(12)18)27-11-13(24)10-22-21-23-17-6-4-14(26-2)9-19(17)29-21/h3-9,13,24H,10-11H2,1-2H3,(H,22,23)
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PubMed
n/an/a 2.12n/an/an/an/a9.025



Nirma University



Assay Description
It is determined by kinetic mode of spectro-photometric determination method,which was performed by recording the rate of change in absorbance at 234...


Bioorg Chem 67: 130-8 (2016)


Article DOI: 10.1016/j.bioorg.2016.06.004
BindingDB Entry DOI: 10.7270/Q2M907GG
More data for this
Ligand-Target Pair
5-Lipoxygenase (5-LOX)


(Glycine max (Soybean))
BDBM192703
PNG
(7-(3-(6-chlorobenzo[d]thiazol-2-ylamino)-2-hydroxy...)
Show SMILES Cc1cc(=O)oc2cc(OCC(O)CNc3nc4ccc(Cl)cc4s3)ccc12
Show InChI InChI=1S/C20H17ClN2O4S/c1-11-6-19(25)27-17-8-14(3-4-15(11)17)26-10-13(24)9-22-20-23-16-5-2-12(21)7-18(16)28-20/h2-8,13,24H,9-10H2,1H3,(H,22,23)
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n/an/a 2.79n/an/an/an/a9.025



Nirma University



Assay Description
It is determined by kinetic mode of spectro-photometric determination method,which was performed by recording the rate of change in absorbance at 234...


Bioorg Chem 67: 130-8 (2016)


Article DOI: 10.1016/j.bioorg.2016.06.004
BindingDB Entry DOI: 10.7270/Q2M907GG
More data for this
Ligand-Target Pair
5-Lipoxygenase (5-LOX)


(Glycine max (Soybean))
BDBM192701
PNG
(7-(2-hydroxy-3-(6-nitrobenzo[d]thiazol-2-ylamino)p...)
Show SMILES Cc1cc(=O)oc2cc(OCC(O)CNc3nc4ccc(cc4s3)[N+]([O-])=O)ccc12
Show InChI InChI=1S/C20H17N3O6S/c1-11-6-19(25)29-17-8-14(3-4-15(11)17)28-10-13(24)9-21-20-22-16-5-2-12(23(26)27)7-18(16)30-20/h2-8,13,24H,9-10H2,1H3,(H,21,22)
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n/an/a 3.24n/an/an/an/a9.025



Nirma University



Assay Description
It is determined by kinetic mode of spectro-photometric determination method,which was performed by recording the rate of change in absorbance at 234...


Bioorg Chem 67: 130-8 (2016)


Article DOI: 10.1016/j.bioorg.2016.06.004
BindingDB Entry DOI: 10.7270/Q2M907GG
More data for this
Ligand-Target Pair
5-Lipoxygenase (5-LOX)


(Glycine max (Soybean))
BDBM192702
PNG
(7-(3-(5-chloro-6-fluorobenzo[d]thiazol-2-ylamino)-...)
Show SMILES Cc1cc(=O)oc2cc(OCC(O)CNc3nc4cc(Cl)c(F)cc4s3)ccc12
Show InChI InChI=1S/C20H16ClFN2O4S/c1-10-4-19(26)28-17-5-12(2-3-13(10)17)27-9-11(25)8-23-20-24-16-6-14(21)15(22)7-18(16)29-20/h2-7,11,25H,8-9H2,1H3,(H,23,24)
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n/an/a 6.16n/an/an/an/a9.025



Nirma University



Assay Description
It is determined by kinetic mode of spectro-photometric determination method,which was performed by recording the rate of change in absorbance at 234...


Bioorg Chem 67: 130-8 (2016)


Article DOI: 10.1016/j.bioorg.2016.06.004
BindingDB Entry DOI: 10.7270/Q2M907GG
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50069959
PNG
(Brequinar sodium | CHEMBL300058 | Sodium; 6-fluoro...)
Show SMILES Cc1c(nc2ccc(F)cc2c1C([O-])=O)-c1ccc(cc1)-c1ccccc1F
Show InChI InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)/p-1
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n/an/a 15n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM Cq...


Eur J Med Chem 82: 385-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.064
BindingDB Entry DOI: 10.7270/Q20V8FB4
More data for this
Ligand-Target Pair
5-Lipoxygenase (5-LOX)


(Glycine max (Soybean))
BDBM192704
PNG
(7-(3-(5,6-dichlorobenzo[d]thiazol-2-ylamino)-2-hyd...)
Show SMILES Cc1cc(=O)oc2cc(OCC(O)CNc3nc4cc(Cl)c(Cl)cc4s3)ccc12
Show InChI InChI=1S/C20H16Cl2N2O4S/c1-10-4-19(26)28-17-5-12(2-3-13(10)17)27-9-11(25)8-23-20-24-16-6-14(21)15(22)7-18(16)29-20/h2-7,11,25H,8-9H2,1H3,(H,23,24)
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n/an/a 15.5n/an/an/an/a9.025



Nirma University



Assay Description
It is determined by kinetic mode of spectro-photometric determination method,which was performed by recording the rate of change in absorbance at 234...


Bioorg Chem 67: 130-8 (2016)


Article DOI: 10.1016/j.bioorg.2016.06.004
BindingDB Entry DOI: 10.7270/Q2M907GG
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50020687
PNG
(CHEMBL3290836)
Show SMILES COc1ccc2nc(C(=O)Nc3c(F)cc(cc3F)-c3cccc(F)c3)c(C)c(O)c2c1
Show InChI InChI=1S/C24H17F3N2O3/c1-12-21(28-20-7-6-16(32-2)11-17(20)23(12)30)24(31)29-22-18(26)9-14(10-19(22)27)13-4-3-5-15(25)8-13/h3-11H,1-2H3,(H,28,30)(H,29,31)
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n/an/a 940n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM Cq...


Eur J Med Chem 82: 385-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.064
BindingDB Entry DOI: 10.7270/Q20V8FB4
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50020688
PNG
(CHEMBL3290847)
Show SMILES COc1ccc2nc(C(=O)Nc3ccc(cc3)-c3ccccc3)c(C)c(C(O)=O)c2c1
Show InChI InChI=1S/C25H20N2O4/c1-15-22(25(29)30)20-14-19(31-2)12-13-21(20)27-23(15)24(28)26-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,26,28)(H,29,30)
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n/an/a 1.09E+3n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM Cq...


Eur J Med Chem 82: 385-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.064
BindingDB Entry DOI: 10.7270/Q20V8FB4
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50020689
PNG
(CHEMBL3290845)
Show SMILES Cc1c(nc2ccc(OC(F)(F)F)cc2c1C(O)=O)C(=O)Nc1c(F)cc(cc1F)-c1cccc(F)c1
Show InChI InChI=1S/C25H14F6N2O4/c1-11-20(24(35)36)16-10-15(37-25(29,30)31)5-6-19(16)32-21(11)23(34)33-22-17(27)8-13(9-18(22)28)12-3-2-4-14(26)7-12/h2-10H,1H3,(H,33,34)(H,35,36)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM Cq...


Eur J Med Chem 82: 385-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.064
BindingDB Entry DOI: 10.7270/Q20V8FB4
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50020694
PNG
(CHEMBL3286441)
Show SMILES COc1ccc2nc(C(=O)Nc3ccc(cc3)-c3ccccc3)c(C)c(O)c2c1
Show InChI InChI=1S/C24H20N2O3/c1-15-22(26-21-13-12-19(29-2)14-20(21)23(15)27)24(28)25-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,25,28)(H,26,27)
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n/an/a 2.28E+3n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM Cq...


Eur J Med Chem 82: 385-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.064
BindingDB Entry DOI: 10.7270/Q20V8FB4
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50020695
PNG
(CHEMBL3290843)
Show SMILES CCOc1ccc2nc(C(=O)Nc3c(F)cc(cc3F)-c3cccc(F)c3)c(C)c(C(O)=O)c2c1
Show InChI InChI=1S/C26H19F3N2O4/c1-3-35-17-7-8-21-18(12-17)22(26(33)34)13(2)23(30-21)25(32)31-24-19(28)10-15(11-20(24)29)14-5-4-6-16(27)9-14/h4-12H,3H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 2.83E+3n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM Cq...


Eur J Med Chem 82: 385-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.064
BindingDB Entry DOI: 10.7270/Q20V8FB4
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50020690
PNG
(CHEMBL3290833)
Show SMILES CCc1ccc2nc(C(=O)Nc3c(F)cc(cc3F)-c3cccc(F)c3)c(C)c(O)c2c1
Show InChI InChI=1S/C25H19F3N2O2/c1-3-14-7-8-21-18(9-14)24(31)13(2)22(29-21)25(32)30-23-19(27)11-16(12-20(23)28)15-5-4-6-17(26)10-15/h4-12H,3H2,1-2H3,(H,29,31)(H,30,32)
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PubMed
n/an/a 3.21E+3n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM Cq...


Eur J Med Chem 82: 385-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.064
BindingDB Entry DOI: 10.7270/Q20V8FB4
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50020691
PNG
(CHEMBL3290846)
Show SMILES Cc1c(nc2ccc(cc2c1C(O)=O)C(F)(F)F)C(=O)Nc1c(F)cc(cc1F)-c1cccc(F)c1
Show InChI InChI=1S/C25H14F6N2O3/c1-11-20(24(35)36)16-10-14(25(29,30)31)5-6-19(16)32-21(11)23(34)33-22-17(27)8-13(9-18(22)28)12-3-2-4-15(26)7-12/h2-10H,1H3,(H,33,34)(H,35,36)
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n/an/a 3.44E+3n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM Cq...


Eur J Med Chem 82: 385-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.064
BindingDB Entry DOI: 10.7270/Q20V8FB4
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50020692
PNG
(CHEMBL3290842)
Show SMILES Cc1c(nc2ccc(F)cc2c1C(O)=O)C(=O)Nc1c(F)cc(cc1F)-c1cccc(F)c1
Show InChI InChI=1S/C24H14F4N2O3/c1-11-20(24(32)33)16-10-15(26)5-6-19(16)29-21(11)23(31)30-22-17(27)8-13(9-18(22)28)12-3-2-4-14(25)7-12/h2-10H,1H3,(H,30,31)(H,32,33)
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n/an/a 4.58E+3n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM Cq...


Eur J Med Chem 82: 385-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.064
BindingDB Entry DOI: 10.7270/Q20V8FB4
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50020693
PNG
(CHEMBL3290838)
Show SMILES Cc1c(O)c2cc(ccc2nc1C(=O)Nc1c(F)cc(cc1F)-c1cccc(F)c1)C(F)(F)F
Show InChI InChI=1S/C24H14F6N2O2/c1-11-20(31-19-6-5-14(24(28,29)30)10-16(19)22(11)33)23(34)32-21-17(26)8-13(9-18(21)27)12-3-2-4-15(25)7-12/h2-10H,1H3,(H,31,33)(H,32,34)
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n/an/a 6.09E+3n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM Cq...


Eur J Med Chem 82: 385-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.064
BindingDB Entry DOI: 10.7270/Q20V8FB4
More data for this
Ligand-Target Pair