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Compile Data Set for Download or QSAR

Found 106 hits with Last Name = 'mascayano' and Initial = 'c'   
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
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50029207
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid phenethy...)
Show SMILES Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
Show InChI InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
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n/an/a 130n/an/an/an/an/an/a



Universidad de Chile

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1649-1653 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.017
BindingDB Entry DOI: 10.7270/Q22Z17TX
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM106788
PNG
(3‐(3‐methylphenyl)‐3,4‐dih...)
Show SMILES Cc1cccc(c1)C1COc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C16H16O3/c1-10-3-2-4-11(7-10)13-8-12-5-6-14(17)15(18)16(12)19-9-13/h2-7,13,17-18H,8-9H2,1H3
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n/an/a 150n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM106787
PNG
(3‐(4‐methylphenyl)‐3,4‐dih...)
Show SMILES Cc1ccc(cc1)C1COc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C16H16O3/c1-10-2-4-11(5-3-10)13-8-12-6-7-14(17)15(18)16(12)19-9-13/h2-7,13,17-18H,8-9H2,1H3
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n/an/a 180n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50222297
PNG
(7,8-dihydroxy-4'-methylisoflavone | CHEMBL395449 |...)
Show SMILES Cc1ccc(cc1)-c1coc2c(O)c(O)ccc2c1=O
Show InChI InChI=1S/C16H12O4/c1-9-2-4-10(5-3-9)12-8-20-16-11(14(12)18)6-7-13(17)15(16)19/h2-8,17,19H,1H3
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n/an/a 250n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM106776
PNG
(3‐(3‐chlorophenyl)‐6,7‐dih...)
Show SMILES Oc1cc2occ(-c3cccc(Cl)c3)c(=O)c2cc1O
Show InChI InChI=1S/C15H9ClO4/c16-9-3-1-2-8(4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,17-18H
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n/an/a 280n/an/an/an/a8.023



Universidad de Santiago de Chile



Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM153379
PNG
(HIR-3)
Show SMILES Cc1ccc(cc1)C1COc2cc(O)c(O)cc2C1
Show InChI InChI=1/C16H16O3/c1-10-2-4-11(5-3-10)13-6-12-7-14(17)15(18)8-16(12)19-9-13/h2-5,7-8,13,17-18H,6,9H2,1H3
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n/an/a 280n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50222284
PNG
(7,8-dihydroxy-3'-methylisoflavone | CHEMBL238843 |...)
Show SMILES Cc1cccc(c1)-c1coc2c(O)c(O)ccc2c1=O
Show InChI InChI=1S/C16H12O4/c1-9-3-2-4-10(7-9)12-8-20-16-11(14(12)18)5-6-13(17)15(16)19/h2-8,17,19H,1H3
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n/an/a 300n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50222290
PNG
(3'-chloro-7,8-dihydroxyisoflavone | CHEMBL241815 |...)
Show SMILES Oc1ccc2c(occ(-c3cccc(Cl)c3)c2=O)c1O
Show InChI InChI=1S/C15H9ClO4/c16-9-3-1-2-8(6-9)11-7-20-15-10(13(11)18)4-5-12(17)14(15)19/h1-7,17,19H
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n/an/a 300n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50139862
PNG
(3-(4-Hydroxy-phenyl)-chroman-6,7-diol | 4',6,7-tri...)
Show SMILES Oc1ccc(cc1)C1COc2cc(O)c(O)cc2C1
Show InChI InChI=1S/C15H14O4/c16-12-3-1-9(2-4-12)11-5-10-6-13(17)14(18)7-15(10)19-8-11/h1-4,6-7,11,16-18H,5,8H2
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n/an/a 300n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM153383
PNG
(HIR-301)
Show SMILES Oc1ccc(cc1)C1COc2c(O)c(O)ccc2C1
Show InChI InChI=1/C15H14O4/c16-12-4-1-9(2-5-12)11-7-10-3-6-13(17)14(18)15(10)19-8-11/h1-6,11,16-18H,7-8H2
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n/an/a 310n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM153375
PNG
(IR-3)
Show SMILES Cc1ccc(cc1)-c1coc2cc(O)c(O)cc2c1=O
Show InChI InChI=1S/C16H12O4/c1-9-2-4-10(5-3-9)12-8-20-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3
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n/an/a 360n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM106776
PNG
(3‐(3‐chlorophenyl)‐6,7‐dih...)
Show SMILES Oc1cc2occ(-c3cccc(Cl)c3)c(=O)c2cc1O
Show InChI InChI=1S/C15H9ClO4/c16-9-3-1-2-8(4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,17-18H
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n/an/a 390n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50000541
PNG
((+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea |...)
Show SMILES CC(N(O)C(N)=O)c1cc2ccccc2s1
Show InChI InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
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n/an/a 400n/an/an/an/an/an/a



Universidad de Chile

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay


Bioorg Med Chem Lett 27: 1649-1653 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.017
BindingDB Entry DOI: 10.7270/Q22Z17TX
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM153377
PNG
(IR-10)
Show SMILES Oc1cc2occ(-c3cccc(F)c3)c(=O)c2cc1O
Show InChI InChI=1S/C15H9FO4/c16-9-3-1-2-8(4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,17-18H
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n/an/a 490n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM153380
PNG
(HIR-9)
Show SMILES Cc1cccc(c1)C1COc2cc(O)c(O)cc2C1
Show InChI InChI=1/C16H16O3/c1-10-3-2-4-11(5-10)13-6-12-7-14(17)15(18)8-16(12)19-9-13/h2-5,7-8,13,17-18H,6,9H2,1H3
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n/an/a 500n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM106776
PNG
(3‐(3‐chlorophenyl)‐6,7‐dih...)
Show SMILES Oc1cc2occ(-c3cccc(Cl)c3)c(=O)c2cc1O
Show InChI InChI=1S/C15H9ClO4/c16-9-3-1-2-8(4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,17-18H
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n/an/a 590n/an/an/an/a7.523



Universidad de Santiago de Chile



Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM153381
PNG
(HIR-11)
Show SMILES COc1ccc(cc1OC)C1COc2c(C1)ccc(O)c2O
Show InChI InChI=1/C17H18O5/c1-20-14-6-4-10(8-15(14)21-2)12-7-11-3-5-13(18)16(19)17(11)22-9-12/h3-6,8,12,18-19H,7,9H2,1-2H3
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n/an/a 690n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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n/an/a 850n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50209568
PNG
(4',7,8-trihydroxyisoflavone | 7,8,4'-trihydroxyiso...)
Show SMILES Oc1ccc(cc1)-c1coc2c(O)c(O)ccc2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H
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n/an/a 900n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50237598
PNG
(CHEMBL395428)
Show SMILES [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](O)[C@](C)(C(O)=O)[C@]3([H])CC[C@@]12C |t:16|
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n/an/a 1.00E+3n/an/an/an/an/an/a



Universidad de Chile

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1649-1653 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.017
BindingDB Entry DOI: 10.7270/Q22Z17TX
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50222287
PNG
(6,7-dihydroxy-4'-methoxyisoflavone | CHEMBL239028 ...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)c(O)cc2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3
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n/an/a 1.20E+3n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM106778
PNG
(7‐hydroxy‐8‐methyl‐3‐...)
Show SMILES Cc1ccc(cc1)-c1coc2c(C)c(O)ccc2c1=O
Show InChI InChI=1S/C17H14O3/c1-10-3-5-12(6-4-10)14-9-20-17-11(2)15(18)8-7-13(17)16(14)19/h3-9,18H,1-2H3
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n/an/a 1.50E+3n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM106775
PNG
(6,7‐dihydroxy‐3‐(4‐nitroph...)
Show SMILES Oc1cc2occ(-c3ccc(cc3)[N+]([O-])=O)c(=O)c2cc1O
Show InChI InChI=1S/C15H9NO6/c17-12-5-10-14(6-13(12)18)22-7-11(15(10)19)8-1-3-9(4-2-8)16(20)21/h1-7,17-18H
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n/an/a 1.50E+3n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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n/an/a 3.30E+3n/an/an/an/a8.023



Universidad de Santiago de Chile



Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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n/an/a 4.00E+3n/an/an/an/a8.0n/a



Universidad de Santiago



Assay Description
Approximately 2 g of either COX-1 or COX-2 was added to buffer containing 100 M AA, 0.1 M Tris-HCl buffer (pH 8.0), 5 mM EDTA, 2 mM phenol, and 1 ...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM106787
PNG
(3‐(4‐methylphenyl)‐3,4‐dih...)
Show SMILES Cc1ccc(cc1)C1COc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C16H16O3/c1-10-2-4-11(5-3-10)13-8-12-6-7-14(17)15(18)16(12)19-9-13/h2-7,13,17-18H,8-9H2,1H3
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n/an/a 4.40E+3n/an/an/an/a7.523



Universidad de Santiago de Chile



Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM106782
PNG
(7‐hydroxy‐3‐(4‐nitrophenyl...)
Show SMILES Oc1ccc2c(c1)occ(-c1ccc(cc1)[N+]([O-])=O)c2=O
Show InChI InChI=1S/C15H9NO5/c17-11-5-6-12-14(7-11)21-8-13(15(12)18)9-1-3-10(4-2-9)16(19)20/h1-8,17H
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n/an/a 5.00E+3n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM106788
PNG
(3‐(3‐methylphenyl)‐3,4‐dih...)
Show SMILES Cc1cccc(c1)C1COc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C16H16O3/c1-10-3-2-4-11(7-10)13-8-12-5-6-14(17)15(18)16(12)19-9-13/h2-7,13,17-18H,8-9H2,1H3
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n/an/a 5.80E+3n/an/an/an/a7.523



Universidad de Santiago de Chile



Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM106788
PNG
(3‐(3‐methylphenyl)‐3,4‐dih...)
Show SMILES Cc1cccc(c1)C1COc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C16H16O3/c1-10-3-2-4-11(7-10)13-8-12-5-6-14(17)15(18)16(12)19-9-13/h2-7,13,17-18H,8-9H2,1H3
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n/an/a 6.40E+3n/an/an/an/a8.023



Universidad de Santiago de Chile



Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM153382
PNG
(HIR-205)
Show SMILES Cc1c(O)ccc2CC(COc12)c1ccc(Cl)cc1
Show InChI InChI=1/C16H15ClO2/c1-10-15(18)7-4-12-8-13(9-19-16(10)12)11-2-5-14(17)6-3-11/h2-7,13,18H,8-9H2,1H3
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n/an/a 7.10E+3n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM106787
PNG
(3‐(4‐methylphenyl)‐3,4‐dih...)
Show SMILES Cc1ccc(cc1)C1COc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C16H16O3/c1-10-2-4-11(5-3-10)13-8-12-6-7-14(17)15(18)16(12)19-9-13/h2-7,13,17-18H,8-9H2,1H3
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n/an/a 7.70E+3n/an/an/an/a8.023



Universidad de Santiago de Chile



Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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n/an/a 8.00E+3n/an/an/an/a8.0n/a



Universidad de Santiago



Assay Description
Approximately 2 g of either COX-1 or COX-2 was added to buffer containing 100 M AA, 0.1 M Tris-HCl buffer (pH 8.0), 5 mM EDTA, 2 mM phenol, and 1 ...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
15-Lipoxygenase-2 (15-LOX-2)


(Homo sapiens (Human))
BDBM153380
PNG
(HIR-9)
Show SMILES Cc1cccc(c1)C1COc2cc(O)c(O)cc2C1
Show InChI InChI=1/C16H16O3/c1-10-3-2-4-11(5-10)13-6-12-7-14(17)15(18)8-16(12)19-9-13/h2-5,7-8,13,17-18H,6,9H2,1H3
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n/an/a 8.30E+3n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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n/an/a 1.15E+4n/an/an/an/a7.523



Universidad de Santiago de Chile



Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM106777
PNG
(7‐hydroxy‐3‐(4‐hydroxyphen...)
Show SMILES Cc1c(O)ccc2c1occ(-c1ccc(O)cc1)c2=O
Show InChI InChI=1S/C16H12O4/c1-9-14(18)7-6-12-15(19)13(8-20-16(9)12)10-2-4-11(17)5-3-10/h2-8,17-18H,1H3
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n/an/a 1.20E+4n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM106775
PNG
(6,7‐dihydroxy‐3‐(4‐nitroph...)
Show SMILES Oc1cc2occ(-c3ccc(cc3)[N+]([O-])=O)c(=O)c2cc1O
Show InChI InChI=1S/C15H9NO6/c17-12-5-10-14(6-13(12)18)22-7-11(15(10)19)8-1-3-9(4-2-8)16(20)21/h1-7,17-18H
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Universidad de Santiago de Chile



Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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n/an/a 1.90E+4n/an/an/an/a8.0n/a



Universidad de Santiago



Assay Description
Approximately 2 g of either COX-1 or COX-2 was added to buffer containing 100 M AA, 0.1 M Tris-HCl buffer (pH 8.0), 5 mM EDTA, 2 mM phenol, and 1 ...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM106786
PNG
(3‐(4‐chlorophenyl)‐7‐hydro...)
Show SMILES Cc1c(O)ccc2c1occ(-c1ccc(Cl)cc1)c2=O
Show InChI InChI=1S/C16H11ClO3/c1-9-14(18)7-6-12-15(19)13(8-20-16(9)12)10-2-4-11(17)5-3-10/h2-8,18H,1H3
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n/an/a 2.90E+4n/an/an/an/a7.523



Universidad de Santiago de Chile



Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
15-Lipoxygenase-2 (15-LOX-2)


(Homo sapiens (Human))
BDBM106776
PNG
(3‐(3‐chlorophenyl)‐6,7‐dih...)
Show SMILES Oc1cc2occ(-c3cccc(Cl)c3)c(=O)c2cc1O
Show InChI InChI=1S/C15H9ClO4/c16-9-3-1-2-8(4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,17-18H
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Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
15-Lipoxygenase-2 (15-LOX-2)


(Homo sapiens (Human))
BDBM106776
PNG
(3‐(3‐chlorophenyl)‐6,7‐dih...)
Show SMILES Oc1cc2occ(-c3cccc(Cl)c3)c(=O)c2cc1O
Show InChI InChI=1S/C15H9ClO4/c16-9-3-1-2-8(4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,17-18H
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Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
15-Lipoxygenase-2 (15-LOX-2)


(Homo sapiens (Human))
BDBM106775
PNG
(6,7‐dihydroxy‐3‐(4‐nitroph...)
Show SMILES Oc1cc2occ(-c3ccc(cc3)[N+]([O-])=O)c(=O)c2cc1O
Show InChI InChI=1S/C15H9NO6/c17-12-5-10-14(6-13(12)18)22-7-11(15(10)19)8-1-3-9(4-2-8)16(20)21/h1-7,17-18H
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Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
15-Lipoxygenase-2 (15-LOX-2)


(Homo sapiens (Human))
BDBM106775
PNG
(6,7‐dihydroxy‐3‐(4‐nitroph...)
Show SMILES Oc1cc2occ(-c3ccc(cc3)[N+]([O-])=O)c(=O)c2cc1O
Show InChI InChI=1S/C15H9NO6/c17-12-5-10-14(6-13(12)18)22-7-11(15(10)19)8-1-3-9(4-2-8)16(20)21/h1-7,17-18H
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Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM106774
PNG
(3‐(4‐chlorophenyl)‐6,7‐dih...)
Show SMILES Oc1cc2occ(-c3ccc(Cl)cc3)c(=O)c2cc1O
Show InChI InChI=1S/C15H9ClO4/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,17-18H
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Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
15-Lipoxygenase-2 (15-LOX-2)


(Homo sapiens (Human))
BDBM106788
PNG
(3‐(3‐methylphenyl)‐3,4‐dih...)
Show SMILES Cc1cccc(c1)C1COc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C16H16O3/c1-10-3-2-4-11(7-10)13-8-12-5-6-14(17)15(18)16(12)19-9-13/h2-7,13,17-18H,8-9H2,1H3
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n/an/a 3.30E+4n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
15-Lipoxygenase-2 (15-LOX-2)


(Homo sapiens (Human))
BDBM106788
PNG
(3‐(3‐methylphenyl)‐3,4‐dih...)
Show SMILES Cc1cccc(c1)C1COc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C16H16O3/c1-10-3-2-4-11(7-10)13-8-12-5-6-14(17)15(18)16(12)19-9-13/h2-7,13,17-18H,8-9H2,1H3
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n/an/a 3.30E+4n/an/an/an/a7.523



Universidad de Santiago de Chile



Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
15-Lipoxygenase-2 (15-LOX-2)


(Homo sapiens (Human))
BDBM106787
PNG
(3‐(4‐methylphenyl)‐3,4‐dih...)
Show SMILES Cc1ccc(cc1)C1COc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C16H16O3/c1-10-2-4-11(5-3-10)13-8-12-6-7-14(17)15(18)16(12)19-9-13/h2-7,13,17-18H,8-9H2,1H3
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n/an/a 3.40E+4n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
15-Lipoxygenase-2 (15-LOX-2)


(Homo sapiens (Human))
BDBM106787
PNG
(3‐(4‐methylphenyl)‐3,4‐dih...)
Show SMILES Cc1ccc(cc1)C1COc2c(C1)ccc(O)c2O
Show InChI InChI=1S/C16H16O3/c1-10-2-4-11(5-3-10)13-8-12-6-7-14(17)15(18)16(12)19-9-13/h2-7,13,17-18H,8-9H2,1H3
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n/an/a 3.40E+4n/an/an/an/a7.523



Universidad de Santiago de Chile



Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM106786
PNG
(3‐(4‐chlorophenyl)‐7‐hydro...)
Show SMILES Cc1c(O)ccc2c1occ(-c1ccc(Cl)cc1)c2=O
Show InChI InChI=1S/C16H11ClO3/c1-9-14(18)7-6-12-15(19)13(8-20-16(9)12)10-2-4-11(17)5-3-10/h2-8,18H,1H3
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n/an/a>4.00E+4n/an/an/an/a8.023



Universidad de Santiago de Chile



Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM106784
PNG
(5,7‐dihydroxy‐3‐(4‐nitroph...)
Show SMILES Oc1cc(O)c2c(c1)occ(-c1ccc(cc1)[N+]([O-])=O)c2=O
Show InChI InChI=1S/C15H9NO6/c17-10-5-12(18)14-13(6-10)22-7-11(15(14)19)8-1-3-9(4-2-8)16(20)21/h1-7,17-18H
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n/an/a>4.00E+4n/an/an/an/a7.523



Universidad de Santiago de Chile



Assay Description
All reactions were carried in a volume of 2 mL stirred at 23°C with approximately 2.040 Units of 12-hLOX, 4.200 Units of 15-hLOX-1, and 6.600 Un...


Chem Biol Drug Des 82: 317-25 (2013)


Article DOI: 10.1111/cbdd.12157
BindingDB Entry DOI: 10.7270/Q2PZ57F3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM153376
PNG
(IR-4)
Show SMILES Oc1cc2occ(-c3ccccc3)c(=O)c2cc1O
Show InChI InChI=1S/C15H10O4/c16-12-6-10-14(7-13(12)17)19-8-11(15(10)18)9-4-2-1-3-5-9/h1-8,16-17H
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UniChem
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n/an/a>4.00E+4n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
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