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Compile Data Set for Download or QSAR

Found 226 hits with Last Name = 'touaibia' and Initial = 'm'   
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
Aromatase


(Homo sapiens (Human))		BDBM50047260
PNG
(4,4'-((1H-imidazol-1-yl)methylene)dibenzonitrile |...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1ccnc1
Show InChI InChI=1S/C18H12N4/c19-11-14-1-5-16(6-2-14)18(22-10-9-21-13-22)17-7-3-15(12-20)4-8-17/h1-10,13,18H
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n/an/a 4n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis

Eur J Med Chem 46: 4010-24 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.074
BindingDB Entry DOI: 10.7270/Q2C24WTR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50008733
PNG
(1-(4-Cyanobenzyl)-1H-imidazole | 4-((1H-imidazol-1...)
Show SMILES N#Cc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C11H9N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-6,9H,8H2
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n/an/a 7n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis

Eur J Med Chem 46: 4010-24 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.074
BindingDB Entry DOI: 10.7270/Q2C24WTR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50351827
PNG
(CHEMBL224789)
Show SMILES N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1ccnn1
Show InChI InChI=1S/C17H11N5/c18-11-13-1-5-15(6-2-13)17(22-10-9-20-21-22)16-7-3-14(12-19)4-8-16/h1-10,17H
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n/an/a 8n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis

Eur J Med Chem 46: 4010-24 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.074
BindingDB Entry DOI: 10.7270/Q2C24WTR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM13061
PNG
(4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitr...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
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n/an/a 8n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis

Eur J Med Chem 46: 4010-24 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.074
BindingDB Entry DOI: 10.7270/Q2C24WTR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50014788
PNG
(1-Benzhydryl-1H-imidazole | CHEMBL336638)
Show SMILES c1cn(cn1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C16H14N2/c1-3-7-14(8-4-1)16(18-12-11-17-13-18)15-9-5-2-6-10-15/h1-13,16H
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n/an/a 20n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis

Eur J Med Chem 46: 4010-24 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.074
BindingDB Entry DOI: 10.7270/Q2C24WTR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50351855
PNG
(CHEMBL1824769)
Show SMILES N#Cc1ccc(Cn2ccnn2)cc1
Show InChI InChI=1S/C10H8N4/c11-7-9-1-3-10(4-2-9)8-14-6-5-12-13-14/h1-6H,8H2
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n/an/a 100n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis

Eur J Med Chem 46: 4010-24 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.074
BindingDB Entry DOI: 10.7270/Q2C24WTR
More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated


(Homo sapiens (Human))		BDBM23763
PNG
(3-({4-[(4-icosylpiperazin-1-yl)carbonyl]phenyl}met...)
Show SMILES CCCCCCCCCCCCCCCCCCCCN1CCN(CC1)C(=O)c1ccc(Cc2nc(=O)o[nH]2)cc1
Show InChI InChI=1S/C34H56N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-37-25-27-38(28-26-37)33(39)31-22-20-30(21-23-31)29-32-35-34(40)41-36-32/h20-23H,2-19,24-29H2,1H3,(H,35,36,40)
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n/an/a 100n/an/an/an/a7.522



Universite Paris 7-Denis Diderot



Assay Description
PLA2 activity is by using the fluorescent phospholipid analogue, beta-pyC-10-PG as the substrate. The increase in fluorescence (ex @342 nm and em@388...

Bioorg Med Chem 16: 1242-53 (2008)


Article DOI: 10.1016/j.bmc.2007.10.077
BindingDB Entry DOI: 10.7270/Q2J964PK
More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated


(Homo sapiens (Human))		BDBM23764
PNG
(3-({4-[(4-docosylpiperazin-1-yl)carbonyl]phenyl}me...)
Show SMILES CCCCCCCCCCCCCCCCCCCCCCN1CCN(CC1)C(=O)c1ccc(Cc2nc(=O)o[nH]2)cc1
Show InChI InChI=1S/C36H60N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-39-27-29-40(30-28-39)35(41)33-24-22-32(23-25-33)31-34-37-36(42)43-38-34/h22-25H,2-21,26-31H2,1H3,(H,37,38,42)
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n/an/a 100n/an/an/an/a7.522



Universite Paris 7-Denis Diderot



Assay Description
PLA2 activity is by using the fluorescent phospholipid analogue, beta-pyC-10-PG as the substrate. The increase in fluorescence (ex @342 nm and em@388...

Bioorg Med Chem 16: 1242-53 (2008)


Article DOI: 10.1016/j.bmc.2007.10.077
BindingDB Entry DOI: 10.7270/Q2J964PK
More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated


(Homo sapiens (Human))		BDBM50206910
PNG
((+/-)-1-O-(4-cyanomethylphenyl)-3-O-[4-(4,5-dihydr...)
Show SMILES CCCCCCCCCCCCCCCCCCOC(COCc1ccc(cc1)C#N)COc1ccc(Cc2nc(=O)o[nH]2)cc1
Show InChI InChI=1S/C38H55N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-44-36(30-43-29-34-20-18-33(28-39)19-21-34)31-45-35-24-22-32(23-25-35)27-37-40-38(42)46-41-37/h18-25,36H,2-17,26-27,29-31H2,1H3,(H,40,41,42)
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n/an/a 150n/an/an/an/an/an/a



Université Paris7-Denis Diderot

Curated by ChEMBL


Assay Description
Inhibition of human group IIA PLA2 by fluorimetric assay

J Med Chem 50: 1618-26 (2007)


Article DOI: 10.1021/jm060082n
BindingDB Entry DOI: 10.7270/Q2TQ6174
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM7887
PNG
(1-Benzylimidazole (BI) | 1-benzyl-1H-imidazole | 1...)
Show SMILES C(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
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n/an/a 150n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis

Eur J Med Chem 46: 4010-24 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.074
BindingDB Entry DOI: 10.7270/Q2C24WTR
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50351859
PNG
(CHEMBL1825020)
Show SMILES N#Cc1ccc(Cn2cncn2)cc1
Show InChI InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2
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n/an/a 150n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis

Eur J Med Chem 46: 4010-24 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.074
BindingDB Entry DOI: 10.7270/Q2C24WTR
More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated


(Homo sapiens (Human))		BDBM50055371
PNG
((3-aminooxalyl-1-biphenyl-2-ylmethyl-2-methyl-1H-i...)
Show SMILES Cc1c(C(=O)C(N)=O)c2c(OCC(O)=O)cccc2n1Cc1ccccc1-c1ccccc1
Show InChI InChI=1S/C26H22N2O5/c1-16-23(25(31)26(27)32)24-20(12-7-13-21(24)33-15-22(29)30)28(16)14-18-10-5-6-11-19(18)17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H2,27,32)(H,29,30)
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n/an/a 180n/an/an/an/an/an/a



Université Paris7-Denis Diderot

Curated by ChEMBL


Assay Description
Inhibition of human group IIA PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay

J Med Chem 50: 1618-26 (2007)


Article DOI: 10.1021/jm060082n
BindingDB Entry DOI: 10.7270/Q2TQ6174
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583291
PNG
(CHEMBL5085074)
Show SMILES COc1cc(\C=C\C(=O)OCCc2cccc(c2)C(F)(F)F)cc(OC)c1O
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TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583293
PNG
(CHEMBL5088008)
Show SMILES COc1cc(\C=C\C(=O)OCCc2cccc(C)c2)cc(OC)c1O
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TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583295
PNG
(CHEMBL5093372)
Show SMILES COc1cccc(CCOC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)c1
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TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583289
PNG
(CHEMBL5080803)
Show SMILES COc1cc(\C=C\C(=O)OCCc2cccc(F)c2)cc(OC)c1O
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TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583290
PNG
(CHEMBL5088166)
Show SMILES COc1cc(\C=C\C(=O)OCCc2ccccc2F)cc(OC)c1O
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TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583294
PNG
(CHEMBL5072274)
Show SMILES COc1cc(\C=C\C(=O)OCCc2ccccc2C)cc(OC)c1O
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TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583296
PNG
(CHEMBL5085633)
Show SMILES COc1cc(\C=C\C(=O)OCCc2ccccc2OC)cc(OC)c1O
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TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583302
PNG
(CHEMBL5071392)
Show SMILES COc1cc(\C=C\C(=O)OCCc2ccccc2)cc(OC)c1OC(C)=O
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TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583308
PNG
(CHEMBL5089203)
Show SMILES COc1cc(\C=C\c2nc(CCc3ccccc3)no2)cc(OC)c1O
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TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Phospholipase A2 group V


(Homo sapiens (Human))		BDBM50055371
PNG
((3-aminooxalyl-1-biphenyl-2-ylmethyl-2-methyl-1H-i...)
Show SMILES Cc1c(C(=O)C(N)=O)c2c(OCC(O)=O)cccc2n1Cc1ccccc1-c1ccccc1
Show InChI InChI=1S/C26H22N2O5/c1-16-23(25(31)26(27)32)24-20(12-7-13-21(24)33-15-22(29)30)28(16)14-18-10-5-6-11-19(18)17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H2,27,32)(H,29,30)
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n/an/a 270n/an/an/an/an/an/a



Université Paris7-Denis Diderot

Curated by ChEMBL


Assay Description
Inhibition of human group V PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay

J Med Chem 50: 1618-26 (2007)


Article DOI: 10.1021/jm060082n
BindingDB Entry DOI: 10.7270/Q2TQ6174
More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated


(Homo sapiens (Human))		BDBM50206911
PNG
((+/+)-1-O-decyl-3-O-[4-(4,5-dihydro-5-oxo-1,2,4-4H...)
Show SMILES CCCCCCCCCCCCCCOC(COCCCCCCCCCC)COc1ccc(cc1)-c1nc(=O)o[nH]1
Show InChI InChI=1S/C35H60N2O5/c1-3-5-7-9-11-13-14-15-16-18-20-22-28-40-33(29-39-27-21-19-17-12-10-8-6-4-2)30-41-32-25-23-31(24-26-32)34-36-35(38)42-37-34/h23-26,33H,3-22,27-30H2,1-2H3,(H,36,37,38)
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n/an/a 280n/an/an/an/an/an/a



Université Paris7-Denis Diderot

Curated by ChEMBL


Assay Description
Inhibition of human group IIA PLA2 by fluorimetric assay

J Med Chem 50: 1618-26 (2007)


Article DOI: 10.1021/jm060082n
BindingDB Entry DOI: 10.7270/Q2TQ6174
More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated


(Homo sapiens (Human))		BDBM50206913
PNG
((+/-)-3-O-[4-(4,5-dihydro-5-oxo-1,2,4-4H-oxadiazol...)
Show SMILES CCCCCCCCCCCCCCOC(COC(c1ccccc1)c1ccccc1)COc1ccc(cc1)-c1nc(=O)o[nH]1
Show InChI InChI=1S/C38H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-19-28-42-35(29-43-34-26-24-33(25-27-34)37-39-38(41)45-40-37)30-44-36(31-20-15-13-16-21-31)32-22-17-14-18-23-32/h13-18,20-27,35-36H,2-12,19,28-30H2,1H3,(H,39,40,41)
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n/an/a 280n/an/an/an/an/an/a



Université Paris7-Denis Diderot

Curated by ChEMBL


Assay Description
Inhibition of human group IIA PLA2 by fluorimetric assay

J Med Chem 50: 1618-26 (2007)


Article DOI: 10.1021/jm060082n
BindingDB Entry DOI: 10.7270/Q2TQ6174
More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated


(Homo sapiens (Human))		BDBM50206912
PNG
((+/-)-3-O-[4-(4,5-dihydro-5-oxo-1,2,4-4H-oxadiazol...)
Show SMILES CCCCCCCCCCCCCCOC(COCCCCc1ccccc1)COc1ccc(cc1)-c1nc(=O)o[nH]1
Show InChI InChI=1S/C35H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-17-27-40-33(28-39-26-18-16-21-30-19-14-13-15-20-30)29-41-32-24-22-31(23-25-32)34-36-35(38)42-37-34/h13-15,19-20,22-25,33H,2-12,16-18,21,26-29H2,1H3,(H,36,37,38)
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n/an/a 290n/an/an/an/an/an/a



Université Paris7-Denis Diderot

Curated by ChEMBL


Assay Description
Inhibition of human group IIA PLA2 by fluorimetric assay

J Med Chem 50: 1618-26 (2007)


Article DOI: 10.1021/jm060082n
BindingDB Entry DOI: 10.7270/Q2TQ6174
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583288
PNG
(CHEMBL4794186)
Show SMILES COc1cc(\C=C\C(=O)OCCc2ccccc2)cc(OC)c1O
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n/an/a 300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583307
PNG
(CHEMBL5072348)
Show SMILES COc1cc(\C=C\c2nc(Cc3ccccc3)no2)cc(OC)c1O
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n/an/a 300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50029225
PNG
((E)-3-(2,5-Dihydroxy-phenyl)-acrylic acid phenethy...)
Show SMILES Oc1ccc(O)c(\C=C\C(=O)OCCc2ccccc2)c1
Show InChI InChI=1S/C17H16O4/c18-15-7-8-16(19)14(12-15)6-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-6+
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n/an/a 330n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of 5-LO in human PMNL cells assessed as reduction in leukotriene formation preincubated for 5 mins followed by thapsigargin stimulation me...

Eur J Med Chem 179: 347-357 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.060
BindingDB Entry DOI: 10.7270/Q2125X31
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50029225
PNG
((E)-3-(2,5-Dihydroxy-phenyl)-acrylic acid phenethy...)
Show SMILES Oc1ccc(O)c(\C=C\C(=O)OCCc2ccccc2)c1
Show InChI InChI=1S/C17H16O4/c18-15-7-8-16(19)14(12-15)6-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-6+
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n/an/a 330n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of 5-LO in human PMNL cells assessed as reduction in leukotriene formation preincubated for 5 mins followed by thapsigargin stimulation me...

Eur J Med Chem 179: 347-357 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.060
BindingDB Entry DOI: 10.7270/Q2125X31
More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated


(Homo sapiens (Human))		BDBM50206905
PNG
((S)-3-(4-(2-(tetradecyloxy)-3-(trityloxy)propoxy)p...)
Show SMILES CCCCCCCCCCCCCCO[C@@H](COc1ccc(cc1)-c1nc(=O)o[nH]1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C44H54N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-22-33-48-41(34-49-40-31-29-36(30-32-40)42-45-43(47)51-46-42)35-50-44(37-23-16-13-17-24-37,38-25-18-14-19-26-38)39-27-20-15-21-28-39/h13-21,23-32,41H,2-12,22,33-35H2,1H3,(H,45,46,47)/t41-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



Université Paris7-Denis Diderot

Curated by ChEMBL


Assay Description
Inhibition of human group IIA PLA2 by fluorimetric assay

J Med Chem 50: 1618-26 (2007)


Article DOI: 10.1021/jm060082n
BindingDB Entry DOI: 10.7270/Q2TQ6174
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583298
PNG
(CHEMBL4759754)
Show SMILES COc1cc(\C=C\C(=O)OCCCc2ccccc2)cc(OC)c1O
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n/an/a 340n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583292
PNG
(CHEMBL5073724)
Show SMILES COc1cc(\C=C\C(=O)OCCc2ccccc2C(F)(F)F)cc(OC)c1O
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n/an/a 350n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583303
PNG
(CHEMBL5092055)
Show SMILES COc1cc(\C=C\C(=O)CCc2ccccc2)cc(OC)c1O
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n/an/a 410n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583304
PNG
(CHEMBL5077729)
Show SMILES COc1cc(CCC(=O)CCc2ccccc2)cc(OC)c1O
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n/an/a 420n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated


(Homo sapiens (Human))		BDBM23771
PNG
((3-{[1-benzyl-3-(carbamoylmethyl)-2-ethyl-1H-indol...)
Show SMILES CCc1c(CC(N)=O)c2cc(OCCCP(O)(O)=O)ccc2n1Cc1ccccc1
Show InChI InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)
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n/an/a 470n/an/an/an/a7.522



Universite Paris 7-Denis Diderot



Assay Description
PLA2 activity is by using the fluorescent phospholipid analogue, beta-pyC-10-PG as the substrate. The increase in fluorescence (ex @342 nm and em@388...

Bioorg Med Chem 16: 1242-53 (2008)


Article DOI: 10.1016/j.bmc.2007.10.077
BindingDB Entry DOI: 10.7270/Q2J964PK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Phospholipase A2, membrane associated


(Homo sapiens (Human))		BDBM23771
PNG
((3-{[1-benzyl-3-(carbamoylmethyl)-2-ethyl-1H-indol...)
Show SMILES CCc1c(CC(N)=O)c2cc(OCCCP(O)(O)=O)ccc2n1Cc1ccccc1
Show InChI InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)
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n/an/a 470n/an/an/an/an/an/a



Université Paris7-Denis Diderot

Curated by ChEMBL


Assay Description
Inhibition of human group IIA PLA2 by fluorimetric assay

J Med Chem 50: 1618-26 (2007)


Article DOI: 10.1021/jm060082n
BindingDB Entry DOI: 10.7270/Q2TQ6174
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50530377
PNG
(CHEMBL4579523)
Show SMILES Oc1ccc(O)c(\C=C\C(=O)CCc2ccccc2)c1
Show InChI InChI=1S/C17H16O3/c18-15(8-6-13-4-2-1-3-5-13)9-7-14-12-16(19)10-11-17(14)20/h1-5,7,9-12,19-20H,6,8H2/b9-7+
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n/an/a 530n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of 5-LO in human PMNL cells assessed as reduction in leukotriene formation preincubated for 5 mins followed by thapsigargin stimulation me...

Eur J Med Chem 179: 347-357 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.060
BindingDB Entry DOI: 10.7270/Q2125X31
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50530377
PNG
(CHEMBL4579523)
Show SMILES Oc1ccc(O)c(\C=C\C(=O)CCc2ccccc2)c1
Show InChI InChI=1S/C17H16O3/c18-15(8-6-13-4-2-1-3-5-13)9-7-14-12-16(19)10-11-17(14)20/h1-5,7,9-12,19-20H,6,8H2/b9-7+
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n/an/a 530n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of 5-LO in human PMNL cells assessed as reduction in leukotriene formation preincubated for 5 mins followed by thapsigargin stimulation me...

Eur J Med Chem 179: 347-357 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.060
BindingDB Entry DOI: 10.7270/Q2125X31
More data for this
Ligand-Target Pair
Phospholipase A2 group V


(Homo sapiens (Human))		BDBM50206911
PNG
((+/+)-1-O-decyl-3-O-[4-(4,5-dihydro-5-oxo-1,2,4-4H...)
Show SMILES CCCCCCCCCCCCCCOC(COCCCCCCCCCC)COc1ccc(cc1)-c1nc(=O)o[nH]1
Show InChI InChI=1S/C35H60N2O5/c1-3-5-7-9-11-13-14-15-16-18-20-22-28-40-33(29-39-27-21-19-17-12-10-8-6-4-2)30-41-32-25-23-31(24-26-32)34-36-35(38)42-37-34/h23-26,33H,3-22,27-30H2,1-2H3,(H,36,37,38)
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n/an/a 550n/an/an/an/an/an/a



Université Paris7-Denis Diderot

Curated by ChEMBL


Assay Description
Inhibition of human group V PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay

J Med Chem 50: 1618-26 (2007)


Article DOI: 10.1021/jm060082n
BindingDB Entry DOI: 10.7270/Q2TQ6174
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583306
PNG
(CHEMBL5084797)
Show SMILES COc1cc(\C=C\COCCCc2ccccc2)cc(OC)c1O
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n/an/a 560n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583301
PNG
(CHEMBL5078319)
Show SMILES COc1cc(CCC(=O)OCCc2ccccc2)cc(OC)c1O
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n/an/a 590n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Phospholipase A2 group V


(Homo sapiens (Human))		BDBM50206920
PNG
((+/-)-3-O-[4-(4,5-dihydro-5-oxo-1,2,4-4H-oxadiazol...)
Show SMILES CCCCCCCCCCCCCCOC(COc1ccc(cc1)-c1nc(=O)o[nH]1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C44H54N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-22-33-48-41(34-49-40-31-29-36(30-32-40)42-45-43(47)51-46-42)35-50-44(37-23-16-13-17-24-37,38-25-18-14-19-26-38)39-27-20-15-21-28-39/h13-21,23-32,41H,2-12,22,33-35H2,1H3,(H,45,46,47)
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n/an/a 660n/an/an/an/an/an/a



Université Paris7-Denis Diderot

Curated by ChEMBL


Assay Description
Inhibition of human group V PLA2 in [3H]oleate-labeled Escherichia coli membrane by radiometric assay

J Med Chem 50: 1618-26 (2007)


Article DOI: 10.1021/jm060082n
BindingDB Entry DOI: 10.7270/Q2TQ6174
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50277011
PNG
((2E,2'E)-(1,1'-(2,2-bis((4-(((E)-3-(3,4-dihydroxyp...)
Show SMILES Oc1ccc(\C=C\C(=O)OCc2cn(CC(Cn3cc(COC(=O)\C=C\c4ccc(O)c(O)c4)nn3)(Cn3cc(COC(=O)\C=C\c4ccc(O)c(O)c4)nn3)Cn3cc(COC(=O)\C=C\c4ccc(O)c(O)c4)nn3)nn2)cc1O
Show InChI InChI=1S/C53H48N12O16/c66-41-9-1-33(17-45(41)70)5-13-49(74)78-25-37-21-62(58-54-37)29-53(30-63-22-38(55-59-63)26-79-50(75)14-6-34-2-10-42(67)46(71)18-34,31-64-23-39(56-60-64)27-80-51(76)15-7-35-3-11-43(68)47(72)19-35)32-65-24-40(57-61-65)28-81-52(77)16-8-36-4-12-44(69)48(73)20-36/h1-24,66-73H,25-32H2/b13-5+,14-6+,15-7+,16-8+
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n/an/a 660n/an/an/an/an/an/a



Université de Moncton

Curated by ChEMBL


Assay Description
Inhibition of human 5LOX expressed in HEK293 cells

Bioorg Med Chem Lett 19: 1118-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.108
BindingDB Entry DOI: 10.7270/Q21R6QCD
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50276981
PNG
((E)-2-(4-(cinnamoyloxymethyl)-1H-1,2,3-triazol-1-y...)
Show SMILES Oc1ccc(\C=C\C(=O)OCCn2cc(COC(=O)\C=C\c3ccccc3)nn2)cc1O
Show InChI InChI=1S/C23H21N3O6/c27-20-9-6-18(14-21(20)28)8-11-22(29)31-13-12-26-15-19(24-25-26)16-32-23(30)10-7-17-4-2-1-3-5-17/h1-11,14-15,27-28H,12-13,16H2/b10-7+,11-8+
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n/an/a 680n/an/an/an/an/an/a



Université de Moncton

Curated by ChEMBL


Assay Description
Inhibition of human 5LOX expressed in HEK293 cells

Bioorg Med Chem Lett 19: 1118-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.108
BindingDB Entry DOI: 10.7270/Q21R6QCD
More data for this
Ligand-Target Pair
Patatin-like phospholipase domain-containing protein 2


(Homo sapiens (Human))		BDBM50185419
PNG
(CHEMBL3823931)
Show SMILES CN(C)C(=O)Nc1cccc(c1)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C17H21N3O/c1-19(2)16-10-8-13(9-11-16)14-6-5-7-15(12-14)18-17(21)20(3)4/h5-12H,1-4H3,(H,18,21)
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n/an/a 700n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of ATGL (unknown origin) overexpressed in Escherichia coli XL-1 cells using [9,10-3H(N)]triolein as substrate incubated for 60 mins by liq...

Eur J Med Chem 118: 290-8 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.021
BindingDB Entry DOI: 10.7270/Q20V8FQ2
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50583297
PNG
(CHEMBL5084822)
Show SMILES CCCOC(=O)\C=C\c1cc(OC)c(O)c(OC)c1
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n/an/a 710n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsi...

Citation and Details

Article DOI: 10.1021/acs.jnatprod.1c00982
BindingDB Entry DOI: 10.7270/Q2W099TK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50277009
PNG
((E)-(1-(2-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)...)
Show SMILES Oc1ccc(\C=C\C(=O)OCCn2cc(COC(=O)\C=C\c3ccc(O)c(O)c3)nn2)cc1O
Show InChI InChI=1S/C23H21N3O8/c27-18-5-1-15(11-20(18)29)3-7-22(31)33-10-9-26-13-17(24-25-26)14-34-23(32)8-4-16-2-6-19(28)21(30)12-16/h1-8,11-13,27-30H,9-10,14H2/b7-3+,8-4+
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n/an/a 740n/an/an/an/an/an/a



Université de Moncton

Curated by ChEMBL


Assay Description
Inhibition of human 5LOX expressed in HEK293 cells

Bioorg Med Chem Lett 19: 1118-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.108
BindingDB Entry DOI: 10.7270/Q21R6QCD
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50277010
PNG
((2E,2'E)-(1,1'-(2-((4-(((E)-3-(3,4-dihydroxyphenyl...)
Show SMILES OCC(Cn1cc(COC(=O)\C=C\c2ccc(O)c(O)c2)nn1)(Cn1cc(COC(=O)\C=C\c2ccc(O)c(O)c2)nn1)Cn1cc(COC(=O)\C=C\c2ccc(O)c(O)c2)nn1
Show InChI InChI=1S/C41H39N9O13/c51-25-41(22-48-16-29(42-45-48)19-61-38(58)10-4-26-1-7-32(52)35(55)13-26,23-49-17-30(43-46-49)20-62-39(59)11-5-27-2-8-33(53)36(56)14-27)24-50-18-31(44-47-50)21-63-40(60)12-6-28-3-9-34(54)37(57)15-28/h1-18,51-57H,19-25H2/b10-4+,11-5+,12-6+
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n/an/a 790n/an/an/an/an/an/a



Université de Moncton

Curated by ChEMBL


Assay Description
Inhibition of human 5LOX expressed in HEK293 cells

Bioorg Med Chem Lett 19: 1118-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.108
BindingDB Entry DOI: 10.7270/Q21R6QCD
More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated


(Homo sapiens (Human))		BDBM23762
PNG
(3-({4-[(4-octadecylpiperazin-1-yl)carbonyl]phenyl}...)
Show SMILES CCCCCCCCCCCCCCCCCCN1CCN(CC1)C(=O)c1ccc(Cc2nc(=O)o[nH]2)cc1
Show InChI InChI=1S/C32H52N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-35-23-25-36(26-24-35)31(37)29-20-18-28(19-21-29)27-30-33-32(38)39-34-30/h18-21H,2-17,22-27H2,1H3,(H,33,34,38)
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n/an/a 800n/an/an/an/a7.522



Universite Paris 7-Denis Diderot



Assay Description
PLA2 activity is by using the fluorescent phospholipid analogue, beta-pyC-10-PG as the substrate. The increase in fluorescence (ex @342 nm and em@388...

Bioorg Med Chem 16: 1242-53 (2008)


Article DOI: 10.1016/j.bmc.2007.10.077
BindingDB Entry DOI: 10.7270/Q2J964PK
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50530376
PNG
(CHEMBL4582170)
Show SMILES Oc1cccc(\C=C\C(=O)OCCc2ccccc2)c1O
Show InChI InChI=1S/C17H16O4/c18-15-8-4-7-14(17(15)20)9-10-16(19)21-12-11-13-5-2-1-3-6-13/h1-10,18,20H,11-12H2/b10-9+
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n/an/a 890n/an/an/an/an/an/a



Universit£ de Moncton

Curated by ChEMBL


Assay Description
Inhibition of 5-LO in human PMNL cells assessed as reduction in leukotriene formation preincubated for 5 mins followed by thapsigargin stimulation me...

Eur J Med Chem 179: 347-357 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.060
BindingDB Entry DOI: 10.7270/Q2125X31
More data for this
Ligand-Target Pair
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