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PubMed code 1313879

Compile data set for download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
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 5-lipoxygenase


(Rattus norvegicus)
BDBM50000534
PNG
(2-Phenethyl-6-[3-(pyridin-4-ylsulfanyl)-propyl]-2,...)
Show SMILES Oc1cc2CC(CCc3ccccc3)Oc2cc1CCCSc1ccncc1
Show InChI InChI=1S/C24H25NO2S/c26-23-16-20-15-21(9-8-18-5-2-1-3-6-18)27-24(20)17-19(23)7-4-14-28-22-10-12-25-13-11-22/h1-3,5-6,10-13,16-17,21,26H,4,7-9,14-15H2
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n/an/a 8n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000536
PNG
(6-Allyl-2-phenethyl-2,3-dihydro-benzofuran-5-ol | ...)
Show SMILES Oc1cc2CC(CCc3ccccc3)Oc2cc1CC=C
Show InChI InChI=1S/C19H20O2/c1-2-6-15-13-19-16(12-18(15)20)11-17(21-19)10-9-14-7-4-3-5-8-14/h2-5,7-8,12-13,17,20H,1,6,9-11H2
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n/an/a 17n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000526
PNG
(2-Phenethyl-6-(3-phenoxy-propyl)-2,3-dihydro-benzo...)
Show SMILES Oc1cc2CC(CCc3ccccc3)Oc2cc1CCCOc1ccccc1
Show InChI InChI=1S/C25H26O3/c26-24-17-21-16-23(14-13-19-8-3-1-4-9-19)28-25(21)18-20(24)10-7-15-27-22-11-5-2-6-12-22/h1-6,8-9,11-12,17-18,23,26H,7,10,13-16H2
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n/an/a 23n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000551
PNG
(4-Allyl-2-phenethyl-2,3-dihydro-benzofuran-5-ol | ...)
Show SMILES Oc1ccc2OC(CCc3ccccc3)Cc2c1CC=C
Show InChI InChI=1S/C19H20O2/c1-2-6-16-17-13-15(21-19(17)12-11-18(16)20)10-9-14-7-4-3-5-8-14/h2-5,7-8,11-12,15,20H,1,6,9-10,13H2
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000531
PNG
(2-(4-Methoxy-benzyl)-3-methyl-6-propyl-2,3-dihydro...)
Show SMILES CCCc1cc2OC(Cc3ccc(OC)cc3)C(C)c2cc1O
Show InChI InChI=1S/C20H24O3/c1-4-5-15-11-20-17(12-18(15)21)13(2)19(23-20)10-14-6-8-16(22-3)9-7-14/h6-9,11-13,19,21H,4-5,10H2,1-3H3
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n/an/a 35n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000535
PNG
(3,3-Dimethyl-2-phenethyl-6-(3-phenoxy-propyl)-2,3-...)
Show SMILES CC1(C)C(CCc2ccccc2)Oc2cc(CCCOc3ccccc3)c(O)cc12
Show InChI InChI=1S/C27H30O3/c1-27(2)23-19-24(28)21(12-9-17-29-22-13-7-4-8-14-22)18-25(23)30-26(27)16-15-20-10-5-3-6-11-20/h3-8,10-11,13-14,18-19,26,28H,9,12,15-17H2,1-2H3
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000538
PNG
(3,3-Dimethyl-6-propyl-2-[2-(pyridin-2-ylsulfanyl)-...)
Show SMILES CCCc1cc2OC(CCSc3ccccn3)C(C)(C)c2cc1O
Show InChI InChI=1S/C20H25NO2S/c1-4-7-14-12-17-15(13-16(14)22)20(2,3)18(23-17)9-11-24-19-8-5-6-10-21-19/h5-6,8,10,12-13,18,22H,4,7,9,11H2,1-3H3
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000542
PNG
(4-[3-(5-Hydroxy-2-phenethyl-2,3-dihydro-benzofuran...)
Show SMILES OC(=O)c1ccc(OCCCc2cc3OC(CCc4ccccc4)Cc3cc2O)cc1
Show InChI InChI=1S/C26H26O5/c27-24-16-21-15-23(11-8-18-5-2-1-3-6-18)31-25(21)17-20(24)7-4-14-30-22-12-9-19(10-13-22)26(28)29/h1-3,5-6,9-10,12-13,16-17,23,27H,4,7-8,11,14-15H2,(H,28,29)
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000537
PNG
(2-Phenethyl-4-propyl-6-{3-[4-(5H-tetrazol-5-yl)-ph...)
Show SMILES CCCc1c2CC(CCc3ccccc3)Oc2cc(CCCOc2ccc(cc2)-c2nnn[nH]2)c1O
Show InChI InChI=1S/C29H32N4O3/c1-2-7-25-26-19-24(14-11-20-8-4-3-5-9-20)36-27(26)18-22(28(25)34)10-6-17-35-23-15-12-21(13-16-23)29-30-32-33-31-29/h3-5,8-9,12-13,15-16,18,24,34H,2,6-7,10-11,14,17,19H2,1H3,(H,30,31,32,33)
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000527
PNG
(6-[3-(Benzothiazol-2-ylsulfanyl)-propyl]-2-pheneth...)
Show SMILES Oc1cc2CC(CCc3ccccc3)Oc2cc1CCCSc1nc2ccccc2s1
Show InChI InChI=1S/C26H25NO2S2/c28-23-16-20-15-21(13-12-18-7-2-1-3-8-18)29-24(20)17-19(23)9-6-14-30-26-27-22-10-4-5-11-25(22)31-26/h1-5,7-8,10-11,16-17,21,28H,6,9,12-15H2
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n/an/a 45n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000533
PNG
(6-Benzyl-2-phenethyl-2,3-dihydro-benzofuran-5-ol |...)
Show SMILES Oc1cc2CC(CCc3ccccc3)Oc2cc1Cc1ccccc1
Show InChI InChI=1S/C23H22O2/c24-22-15-20-14-21(12-11-17-7-3-1-4-8-17)25-23(20)16-19(22)13-18-9-5-2-6-10-18/h1-10,15-16,21,24H,11-14H2
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n/an/a 48n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000545
PNG
(8-[3-(5-Hydroxy-2-phenethyl-2,3-dihydro-benzofuran...)
Show SMILES COc1nc2c(SCCCc3cc4OC(CCc5ccccc5)Cc4cc3O)cccc2cc1C(O)=O
Show InChI InChI=1S/C30H29NO5S/c1-35-29-24(30(33)34)16-21-9-5-11-27(28(21)31-29)37-14-6-10-20-18-26-22(17-25(20)32)15-23(36-26)13-12-19-7-3-2-4-8-19/h2-5,7-9,11,16-18,23,32H,6,10,12-15H2,1H3,(H,33,34)
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000552
PNG
(2-[2-(4-Chloro-phenyl)-ethyl]-6-(3-phenoxy-propyl)...)
Show SMILES Oc1cc2CC(CCc3ccc(Cl)cc3)Oc2cc1CCCOc1ccccc1
Show InChI InChI=1S/C25H25ClO3/c26-21-11-8-18(9-12-21)10-13-23-15-20-16-24(27)19(17-25(20)29-23)5-4-14-28-22-6-2-1-3-7-22/h1-3,6-9,11-12,16-17,23,27H,4-5,10,13-15H2
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000524
PNG
(6-Allyl-2-[2-(4-methoxy-phenyl)-ethyl]-3,3-dimethy...)
Show SMILES COc1ccc(CCC2Oc3cc(CC=C)c(O)cc3C2(C)C)cc1
Show InChI InChI=1S/C22H26O3/c1-5-6-16-13-20-18(14-19(16)23)22(2,3)21(25-20)12-9-15-7-10-17(24-4)11-8-15/h5,7-8,10-11,13-14,21,23H,1,6,9,12H2,2-4H3
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n/an/a 52n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000528
PNG
(1-{2-Hydroxy-4-[3-(5-hydroxy-2-phenethyl-2,3-dihyd...)
Show SMILES CCCc1c(OCCCc2cc3OC(CCc4ccccc4)Cc3cc2O)ccc(C(C)=O)c1O
Show InChI InChI=1S/C30H34O5/c1-3-8-26-28(15-14-25(20(2)31)30(26)33)34-16-7-11-22-19-29-23(18-27(22)32)17-24(35-29)13-12-21-9-5-4-6-10-21/h4-6,9-10,14-15,18-19,24,32-33H,3,7-8,11-13,16-17H2,1-2H3
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
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 85n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against LTB4 in human PMN


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000544
PNG
(3,3-Dimethyl-2-[2-(4-methylsulfanyl-phenyl)-ethyl]...)
Show SMILES CCCc1cc2OC(CCc3ccc(SC)cc3)C(C)(C)c2cc1O
Show InChI InChI=1S/C22H28O2S/c1-5-6-16-13-20-18(14-19(16)23)22(2,3)21(24-20)12-9-15-7-10-17(25-4)11-8-15/h7-8,10-11,13-14,21,23H,5-6,9,12H2,1-4H3
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000525
PNG
(2-Phenethyl-6-(3-phenoxy-propyl)-4-propyl-2,3-dihy...)
Show SMILES CCCc1c2CC(CCc3ccccc3)Oc2cc(CCCOc2ccccc2)c1O
Show InChI InChI=1S/C28H32O3/c1-2-10-25-26-20-24(17-16-21-11-5-3-6-12-21)31-27(26)19-22(28(25)29)13-9-18-30-23-14-7-4-8-15-23/h3-8,11-12,14-15,19,24,29H,2,9-10,13,16-18,20H2,1H3
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50000532
PNG
(6-Allyl-2-(4-methoxy-benzyl)-3,3-dimethyl-2,3-dihy...)
Show SMILES COc1ccc(CC2Oc3cc(CC=C)c(O)cc3C2(C)C)cc1
Show InChI InChI=1S/C21H24O3/c1-5-6-15-12-19-17(13-18(15)22)21(2,3)20(24-19)11-14-7-9-16(23-4)10-8-14/h5,7-10,12-13,20,22H,1,6,11H2,2-4H3
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Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.


Citation and Details
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
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 320n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
LTB4R


(HUMAN)
BDBM50000546
PNG
(3,4,5,6-Tetrahydroxy-tetrahydro-pyran-2-carboxylic...)
Show SMILES CCc1ccccc1C1Cc2cc(OC(=O)C3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)c(CCCOc3ccccc3)cc2O1
Show InChI InChI=1S/C31H34O9/c1-2-18-9-6-7-13-22(18)25-17-20-16-23(39-31(36)29-27(33)26(32)28(34)30(35)40-29)19(15-24(20)38-25)10-8-14-37-21-11-4-3-5-12-21/h3-7,9,11-13,15-16,25-30,32-35H,2,8,10,14,17H2,1H3/t25?,26-,27+,28+,29?,30+/m0/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



Merck Frosst Centre For Therapeutic Research

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against LTB4 in human PMN


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%