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Compile Data Set for Download or QSAR

Found 15 hits with Last Name = 'padhye' and Initial = 's'   
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
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50038649
PNG
(2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
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n/an/a 180n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX (unknown origin) by ELISA


Bioorg Med Chem Lett 24: 317-24 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.015
BindingDB Entry DOI: 10.7270/Q2BK1DTP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM50491246
PNG
(Darbufelone)
Show SMILES CC(C)(C)c1cc(\C=C2/SC(N)=NC2=O)cc(c1O)C(C)(C)C |c:11|
Show InChI InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-
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Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of sheep placental COX-2 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of stan...


Bioorg Med Chem 21: 2551-9 (2013)


Article DOI: 10.1016/j.bmc.2013.02.033
BindingDB Entry DOI: 10.7270/Q2H41VBV
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50444817
PNG
(CHEMBL3099218)
Show SMILES CC(C)(C)c1cc(C=NNC(=O)c2cccnc2)c(O)c(c1)C(C)(C)C |w:7.6|
Show InChI InChI=1S/C21H27N3O2/c1-20(2,3)16-10-15(18(25)17(11-16)21(4,5)6)13-23-24-19(26)14-8-7-9-22-12-14/h7-13,25H,1-6H3,(H,24,26)
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n/an/a 5.55E+3n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX (unknown origin) by ELISA


Bioorg Med Chem Lett 24: 317-24 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.015
BindingDB Entry DOI: 10.7270/Q2BK1DTP
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50444814
PNG
(CHEMBL3099221)
Show SMILES CC(C)(C)c1cc(C=NNC(=O)c2ccccc2)c(O)c(c1)C(C)(C)C |w:7.6|
Show InChI InChI=1S/C22H28N2O2/c1-21(2,3)17-12-16(19(25)18(13-17)22(4,5)6)14-23-24-20(26)15-10-8-7-9-11-15/h7-14,25H,1-6H3,(H,24,26)
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n/an/a 5.88E+3n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX (unknown origin) by ELISA


Bioorg Med Chem Lett 24: 317-24 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.015
BindingDB Entry DOI: 10.7270/Q2BK1DTP
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50444815
PNG
(CHEMBL3099220)
Show SMILES CC(C)(C)c1cc(C=NNC(=O)c2ccncc2)c(O)c(c1)C(C)(C)C |w:7.6|
Show InChI InChI=1S/C21H27N3O2/c1-20(2,3)16-11-15(18(25)17(12-16)21(4,5)6)13-23-24-19(26)14-7-9-22-10-8-14/h7-13,25H,1-6H3,(H,24,26)
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n/an/a 6.25E+3n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX (unknown origin) by ELISA


Bioorg Med Chem Lett 24: 317-24 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.015
BindingDB Entry DOI: 10.7270/Q2BK1DTP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM50491247
PNG
(CHEMBL527577 | TCMDC-123490)
Show SMILES [#6]C([#6])([#6])[#6]-1=[#6]\[#6](-[#6]=[#6](-[#6]-1=O)C([#6])([#6])[#6])=[#7]\[#7]-[#6](=O)-c1ccncc1 |c:7,t:4|
Show InChI InChI=1S/C20H25N3O2/c1-19(2,3)15-11-14(12-16(17(15)24)20(4,5)6)22-23-18(25)13-7-9-21-10-8-13/h7-12H,1-6H3,(H,23,25)
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n/an/a 7.60E+3n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of sheep placental COX-2 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of stan...


Bioorg Med Chem 21: 2551-9 (2013)


Article DOI: 10.1016/j.bmc.2013.02.033
BindingDB Entry DOI: 10.7270/Q2H41VBV
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50444816
PNG
(CHEMBL3099219)
Show SMILES CC(C)(C)c1cc(C=NNC(=O)c2ccccc2O)c(O)c(c1)C(C)(C)C |w:7.6|
Show InChI InChI=1S/C22H28N2O3/c1-21(2,3)15-11-14(19(26)17(12-15)22(4,5)6)13-23-24-20(27)16-9-7-8-10-18(16)25/h7-13,25-26H,1-6H3,(H,24,27)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX (unknown origin) by ELISA


Bioorg Med Chem Lett 24: 317-24 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.015
BindingDB Entry DOI: 10.7270/Q2BK1DTP
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM50491244
PNG
(CHEMBL2380930)
Show SMILES [#6]C([#6])([#6])[#6]-1=[#6]\[#6](-[#6]=[#6](-[#6]-1=O)C([#6])([#6])[#6])=[#7]/[#7]-[#6](=O)-c1cccnc1 |c:7,t:4|
Show InChI InChI=1S/C20H25N3O2/c1-19(2,3)15-10-14(11-16(17(15)24)20(4,5)6)22-23-18(25)13-8-7-9-21-12-13/h7-12H,1-6H3,(H,23,25)
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n/an/a 9.30E+3n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of sheep placental COX-2 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of stan...


Bioorg Med Chem 21: 2551-9 (2013)


Article DOI: 10.1016/j.bmc.2013.02.033
BindingDB Entry DOI: 10.7270/Q2H41VBV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM50491245
PNG
(CHEMBL2380929)
Show SMILES [#6]C([#6])([#6])[#6]-1=[#6]\[#6](-[#6]=[#6](-[#6]-1=O)C([#6])([#6])[#6])=[#7]/[#7]-[#6](=O)-c1ccccc1 |c:7,t:4|
Show InChI InChI=1S/C21H26N2O2/c1-20(2,3)16-12-15(13-17(18(16)24)21(4,5)6)22-23-19(25)14-10-8-7-9-11-14/h7-13H,1-6H3,(H,23,25)
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n/an/a 9.50E+3n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of sheep placental COX-2 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of stan...


Bioorg Med Chem 21: 2551-9 (2013)


Article DOI: 10.1016/j.bmc.2013.02.033
BindingDB Entry DOI: 10.7270/Q2H41VBV
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))
BDBM50199450
PNG
(1-(quinolin-2-ylmethylene)thiosemicarbazide | 2-(q...)
Show SMILES NC(=S)NN=Cc1ccc2ccccc2n1 |w:5.5|
Show InChI InChI=1S/C11H10N4S/c12-11(16)15-13-7-9-6-5-8-3-1-2-4-10(8)14-9/h1-7H,(H3,12,15,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity in rabbit 20S proteasome


J Med Chem 49: 7242-6 (2006)


Article DOI: 10.1021/jm060712l
BindingDB Entry DOI: 10.7270/Q2RV0NCV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50491245
PNG
(CHEMBL2380929)
Show SMILES [#6]C([#6])([#6])[#6]-1=[#6]\[#6](-[#6]=[#6](-[#6]-1=O)C([#6])([#6])[#6])=[#7]/[#7]-[#6](=O)-c1ccccc1 |c:7,t:4|
Show InChI InChI=1S/C21H26N2O2/c1-20(2,3)16-12-15(13-17(18(16)24)21(4,5)6)22-23-19(25)14-10-8-7-9-11-14/h7-13H,1-6H3,(H,23,25)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of ram seminal vesicle COX-1 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of ...


Bioorg Med Chem 21: 2551-9 (2013)


Article DOI: 10.1016/j.bmc.2013.02.033
BindingDB Entry DOI: 10.7270/Q2H41VBV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50491246
PNG
(Darbufelone)
Show SMILES CC(C)(C)c1cc(\C=C2/SC(N)=NC2=O)cc(c1O)C(C)(C)C |c:11|
Show InChI InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)/b13-9-
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n/an/a 3.50E+4n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of ram seminal vesicle COX-1 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of ...


Bioorg Med Chem 21: 2551-9 (2013)


Article DOI: 10.1016/j.bmc.2013.02.033
BindingDB Entry DOI: 10.7270/Q2H41VBV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50491244
PNG
(CHEMBL2380930)
Show SMILES [#6]C([#6])([#6])[#6]-1=[#6]\[#6](-[#6]=[#6](-[#6]-1=O)C([#6])([#6])[#6])=[#7]/[#7]-[#6](=O)-c1cccnc1 |c:7,t:4|
Show InChI InChI=1S/C20H25N3O2/c1-19(2,3)15-10-14(11-16(17(15)24)20(4,5)6)22-23-18(25)13-8-7-9-21-12-13/h7-12H,1-6H3,(H,23,25)
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n/an/a 4.86E+4n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of ram seminal vesicle COX-1 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of ...


Bioorg Med Chem 21: 2551-9 (2013)


Article DOI: 10.1016/j.bmc.2013.02.033
BindingDB Entry DOI: 10.7270/Q2H41VBV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50491247
PNG
(CHEMBL527577 | TCMDC-123490)
Show SMILES [#6]C([#6])([#6])[#6]-1=[#6]\[#6](-[#6]=[#6](-[#6]-1=O)C([#6])([#6])[#6])=[#7]\[#7]-[#6](=O)-c1ccncc1 |c:7,t:4|
Show InChI InChI=1S/C20H25N3O2/c1-19(2,3)15-11-14(12-16(17(15)24)20(4,5)6)22-23-18(25)13-7-9-21-10-8-13/h7-12H,1-6H3,(H,23,25)
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n/an/a 5.57E+4n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of ram seminal vesicle COX-1 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of ...


Bioorg Med Chem 21: 2551-9 (2013)


Article DOI: 10.1016/j.bmc.2013.02.033
BindingDB Entry DOI: 10.7270/Q2H41VBV
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a>7.00E+4n/an/an/an/an/an/a



University of Pune

Curated by ChEMBL


Assay Description
Inhibition of Akt by fluorescence polarization assay


J Med Chem 49: 3800-8 (2006)


Article DOI: 10.1021/jm051068y
BindingDB Entry DOI: 10.7270/Q2QZ2BRJ
More data for this
Ligand-Target Pair