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Compile Data Set for Download or QSAR

Found 236 hits with Last Name = 'bruno' and Initial = 'i'   
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
Voltage-dependent L-type calcium channel subunit alpha-1C/alpha-1D/alpha-1F/alpha-1S


(Mus musculus)		BDBM50478489
PNG
(CRAMBESCIDIN 816 HYDROCHLORIDE | Crambescidin 816 ...)
Show SMILES [Cl-].[H][C@@]12CC[C@]3(O)[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@@]4(CCC[C@@H](C)O4)NC(N[C@]4(C1)CCC=C[C@H](CC)O4)=[N+]23 |r,c:54,t:60|
Show InChI InChI=1S/C45H80N6O7.ClH/c1-3-38-22-16-17-26-43(58-38)33-36-24-28-45(55)40(44(27-19-21-35(2)57-44)49-42(48-43)51(36)45)41(54)56-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-39(53)50(31-20-29-46)34-37(52)25-30-47;/h16,22,35-38,40,52,55H,3-15,17-21,23-34,46-47H2,1-2H3,(H,48,49);1H/t35-,36-,37+,38+,40-,43-,44+,45+;/m1./s1
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n/an/a 0.150n/an/an/an/an/an/a



University of Brussels

Curated by ChEMBL


Assay Description
Antagonist activity at voltage-dependent L-type calcium channel in mouse neurobalstoma-rat glioma NG 108-15 hybrid cells assessed as inhibition of KC...

J Nat Prod 56: 1007-15 (1993)


Article DOI: 10.1021/np50097a004
BindingDB Entry DOI: 10.7270/Q2ZG6W1M
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50317647
PNG
((3S,6S,9S,14aR)-6-((1H-indol-3-yl)methyl)-9-benzyl...)
Show SMILES C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |r|
Show InChI InChI=1S/C35H43N5O6/c1-22(41)31(42)17-7-3-6-15-27-32(43)38-28(20-24-21-36-26-14-9-8-13-25(24)26)33(44)39-29(19-23-11-4-2-5-12-23)35(46)40-18-10-16-30(40)34(45)37-27/h2,4-5,8-9,11-14,21-22,27-30,36,41H,3,6-7,10,15-20H2,1H3,(H,37,45)(H,38,43)(H,39,44)/t22-,27-,28-,29-,30+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC3 expressed in HEK293 cells after 15 mins by fluorescence assay

Bioorg Med Chem 18: 3252-60 (2010)


Article DOI: 10.1016/j.bmc.2010.03.022
BindingDB Entry DOI: 10.7270/Q2BC3ZP6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50317647
PNG
((3S,6S,9S,14aR)-6-((1H-indol-3-yl)methyl)-9-benzyl...)
Show SMILES C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |r|
Show InChI InChI=1S/C35H43N5O6/c1-22(41)31(42)17-7-3-6-15-27-32(43)38-28(20-24-21-36-26-14-9-8-13-25(24)26)33(44)39-29(19-23-11-4-2-5-12-23)35(46)40-18-10-16-30(40)34(45)37-27/h2,4-5,8-9,11-14,21-22,27-30,36,41H,3,6-7,10,15-20H2,1H3,(H,37,45)(H,38,43)(H,39,44)/t22-,27-,28-,29-,30+/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC1 expressed in HEK293 cells after 15 mins by fluorescence assay

Bioorg Med Chem 18: 3252-60 (2010)


Article DOI: 10.1016/j.bmc.2010.03.022
BindingDB Entry DOI: 10.7270/Q2BC3ZP6
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50405790
PNG
(CHEMBL5284121)
Show SMILES CCNc1ccc(cc1[N+]([O-])=O)-c1c(N)nc(N)nc1CC
Show InChI InChI=1S/C14H18N6O2/c1-3-9-12(13(15)19-14(16)18-9)8-5-6-10(17-4-2)11(7-8)20(21)22/h5-7,17H,3-4H2,1-2H3,(H4,15,16,18,19)
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TBA

Assay Description
Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor

Citation and Details
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50540553
PNG
(CHEMBL4644726)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)C(C)(C)Oc1ccc(CCOc2ccc(cc2)\N=N\c2ccccc2)cc1
Show InChI InChI=1S/C31H31N3O5S/c1-23-9-19-29(20-10-23)40(36,37)34-30(35)31(2,3)39-28-15-11-24(12-16-28)21-22-38-27-17-13-26(14-18-27)33-32-25-7-5-4-6-8-25/h4-20H,21-22H2,1-3H3,(H,34,35)/b33-32+
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n/an/a 170n/an/an/an/an/an/a



"G. d'Annunzio" University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactiva...

ACS Med Chem Lett 11: 624-632 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00666
BindingDB Entry DOI: 10.7270/Q2765JW1
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))		BDBM50317647
PNG
((3S,6S,9S,14aR)-6-((1H-indol-3-yl)methyl)-9-benzyl...)
Show SMILES C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |r|
Show InChI InChI=1S/C35H43N5O6/c1-22(41)31(42)17-7-3-6-15-27-32(43)38-28(20-24-21-36-26-14-9-8-13-25(24)26)33(44)39-29(19-23-11-4-2-5-12-23)35(46)40-18-10-16-30(40)34(45)37-27/h2,4-5,8-9,11-14,21-22,27-30,36,41H,3,6-7,10,15-20H2,1H3,(H,37,45)(H,38,43)(H,39,44)/t22-,27-,28-,29-,30+/m0/s1
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n/an/a 179n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC2 expressed in HEK293 cells after 15 mins by fluorescence assay

Bioorg Med Chem 18: 3252-60 (2010)


Article DOI: 10.1016/j.bmc.2010.03.022
BindingDB Entry DOI: 10.7270/Q2BC3ZP6
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50464480
PNG
(CHEMBL4282628)
Show SMILES [O-][N+](=O)c1cc(c(cc1F)-c1ccc(COc2cccc3ccccc23)cc1)[N+]([O-])=O
Show InChI InChI=1S/C23H15FN2O5/c24-20-12-19(21(25(27)28)13-22(20)26(29)30)17-10-8-15(9-11-17)14-31-23-7-3-5-16-4-1-2-6-18(16)23/h1-13H,14H2
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n/an/a 180n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated ...

Eur J Med Chem 143: 1419-1427 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.039
BindingDB Entry DOI: 10.7270/Q2G44SXG
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50405760
PNG
(CHEMBL5284133)
Show SMILES COc1ccccc1CNCCCCCCNCCCCCCCCCCCNCCCCCCNCc1ccccc1OC
Show InChI InChI=1S/C39H68N4O2/c1-44-38-26-16-14-24-36(38)34-42-32-22-12-10-20-30-40-28-18-8-6-4-3-5-7-9-19-29-41-31-21-11-13-23-33-43-35-37-25-15-17-27-39(37)45-2/h14-17,24-27,40-43H,3-13,18-23,28-35H2,1-2H3
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TBA

Assay Description
Antagonist potency against muscarinic receptors was assed by antagonism of carbachol induced inhibition of electrically stimulated guinea pig atria

Citation and Details
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50540555
PNG
(CHEMBL4642691)
Show SMILES CC(C)(Oc1ccc(CCOc2ccc(cc2)\N=N\c2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H28ClN3O5S/c1-30(2,29(35)34-40(36,37)28-18-10-23(31)11-19-28)39-27-14-8-22(9-15-27)20-21-38-26-16-12-25(13-17-26)33-32-24-6-4-3-5-7-24/h3-19H,20-21H2,1-2H3,(H,34,35)/b33-32+
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"G. d'Annunzio" University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactiva...

ACS Med Chem Lett 11: 624-632 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00666
BindingDB Entry DOI: 10.7270/Q2765JW1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50540566
PNG
(CHEMBL4636567)
Show SMILES CC(C)(Oc1ccc(CCOc2ccc(NC(=O)c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H30N2O6S/c1-31(2,30(35)33-40(36,37)28-11-7-4-8-12-28)39-27-17-13-23(14-18-27)21-22-38-26-19-15-25(16-20-26)32-29(34)24-9-5-3-6-10-24/h3-20H,21-22H2,1-2H3,(H,32,34)(H,33,35)
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n/an/a 240n/an/an/an/an/an/a



"G. d'Annunzio" University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactiva...

ACS Med Chem Lett 11: 624-632 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00666
BindingDB Entry DOI: 10.7270/Q2765JW1
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50464484
PNG
(CHEMBL4290910)
Show SMILES [O-][N+](=O)c1cc(c(cc1F)-c1ccc(COc2cccc(c2)C(F)(F)F)cc1)[N+]([O-])=O
Show InChI InChI=1S/C20H12F4N2O5/c21-17-9-16(18(25(27)28)10-19(17)26(29)30)13-6-4-12(5-7-13)11-31-15-3-1-2-14(8-15)20(22,23)24/h1-10H,11H2
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n/an/a 260n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated ...

Eur J Med Chem 143: 1419-1427 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.039
BindingDB Entry DOI: 10.7270/Q2G44SXG
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50540554
PNG
(CHEMBL4636810)
Show SMILES COc1ccc(cc1)S(=O)(=O)NC(=O)C(C)(C)Oc1ccc(CCOc2ccc(cc2)\N=N\c2ccccc2)cc1
Show InChI InChI=1S/C31H31N3O6S/c1-31(2,30(35)34-41(36,37)29-19-17-26(38-3)18-20-29)40-28-13-9-23(10-14-28)21-22-39-27-15-11-25(12-16-27)33-32-24-7-5-4-6-8-24/h4-20H,21-22H2,1-3H3,(H,34,35)/b33-32+
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"G. d'Annunzio" University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactiva...

ACS Med Chem Lett 11: 624-632 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00666
BindingDB Entry DOI: 10.7270/Q2765JW1
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50339570
PNG
(4'-(1-Phenylsulfanylmethyl-1H-[1,2,3]triazol-4-yl)...)
Show SMILES Oc1cccc(c1)-c1ccc(cc1)-c1cn(CSc2ccccc2)nn1
Show InChI InChI=1S/C21H17N3OS/c25-19-6-4-5-18(13-19)16-9-11-17(12-10-16)21-14-24(23-22-21)15-26-20-7-2-1-3-8-20/h1-14,25H,15H2
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n/an/a 400n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human neutrophils

J Med Chem 54: 1565-75 (2011)


Article DOI: 10.1021/jm101238d
BindingDB Entry DOI: 10.7270/Q2SN098M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50061980
PNG
(CHEMBL3394323)
Show SMILES CC1=C(C(NC(=O)N1CCC(O)=O)c1ccc(o1)-c1cccc(c1)C(F)(F)F)C(=O)OCc1ccccc1 |t:1|
Show InChI InChI=1S/C27H23F3N2O6/c1-16-23(25(35)37-15-17-6-3-2-4-7-17)24(31-26(36)32(16)13-12-22(33)34)21-11-10-20(38-21)18-8-5-9-19(14-18)27(28,29)30/h2-11,14,24H,12-13,15H2,1H3,(H,31,36)(H,33,34)
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n/an/a 410n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in interleukin-1beta-stimulated human A549 cells microsomal membranes assessed as reduction in PGE2 formation incubated for 15 ...

ACS Med Chem Lett 6: 187-91 (2015)


Article DOI: 10.1021/ml500433j
BindingDB Entry DOI: 10.7270/Q2474CJH
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50464486
PNG
(CHEMBL4293214)
Show SMILES [O-][N+](=O)c1cc(c(cc1F)-c1ccccc1COc1cccc(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C20H12F4N2O5/c21-17-9-16(18(25(27)28)10-19(17)26(29)30)15-7-2-1-4-12(15)11-31-14-6-3-5-13(8-14)20(22,23)24/h1-10H,11H2
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n/an/a 540n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated ...

Eur J Med Chem 143: 1419-1427 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.039
BindingDB Entry DOI: 10.7270/Q2G44SXG
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50339571
PNG
(4-{4-[2'-(Naphthalen-1-yloxymethyl)-biphenyl-4-yl]...)
Show SMILES OC(=O)c1ccc(cc1)S(=O)(=O)n1cc(nn1)-c1ccc(cc1)-c1ccccc1COc1cccc2ccccc12
Show InChI InChI=1S/C32H23N3O5S/c36-32(37)25-16-18-27(19-17-25)41(38,39)35-20-30(33-34-35)24-14-12-23(13-15-24)28-9-3-2-7-26(28)21-40-31-11-5-8-22-6-1-4-10-29(22)31/h1-20H,21H2,(H,36,37)
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University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human neutrophils

J Med Chem 54: 1565-75 (2011)


Article DOI: 10.1021/jm101238d
BindingDB Entry DOI: 10.7270/Q2SN098M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50464479
PNG
(CHEMBL4283041)
Show SMILES [O-][N+](=O)c1cc(c(cc1F)-c1ccc(COc2ccccc2)cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H13FN2O5/c20-17-10-16(18(21(23)24)11-19(17)22(25)26)14-8-6-13(7-9-14)12-27-15-4-2-1-3-5-15/h1-11H,12H2
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University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated ...

Eur J Med Chem 143: 1419-1427 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.039
BindingDB Entry DOI: 10.7270/Q2G44SXG
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50155330
PNG
(CHEMBL3781890)
Show SMILES CC(C)(Oc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C16H16ClNO4S/c1-16(2,22-13-10-8-12(17)9-11-13)15(19)18-23(20,21)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19)
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n/an/a 650n/an/an/an/an/an/a



Universit£"G. d'Annunzio"

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 ...

Eur J Med Chem 114: 191-200 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.064
BindingDB Entry DOI: 10.7270/Q2H9972K
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50386165
PNG
(CHEMBL2042365)
Show SMILES Nc1cc(ccc1Cn1cc(nn1)-c1ccc(cc1)-c1ccccc1COc1cc(ccc1Cl)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C30H22ClF3N4O3/c31-25-12-11-23(30(32,33)34)14-28(25)41-17-22-3-1-2-4-24(22)18-5-7-19(8-6-18)27-16-38(37-36-27)15-21-10-9-20(29(39)40)13-26(21)35/h1-14,16H,15,17,35H2,(H,39,40)
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n/an/a 680n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addit...

Eur J Med Chem 54: 311-23 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.014
BindingDB Entry DOI: 10.7270/Q21J9BTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50155326
PNG
(CHEMBL3780463)
Show SMILES CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C19H19ClN2O4S3/c1-3-4-17(28-19-21-15-11-12(20)5-10-16(15)27-19)18(23)22-29(24,25)14-8-6-13(26-2)7-9-14/h5-11,17H,3-4H2,1-2H3,(H,22,23)
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n/an/a 680n/an/an/an/an/an/a



Universit£"G. d'Annunzio"

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 ...

Eur J Med Chem 114: 191-200 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.064
BindingDB Entry DOI: 10.7270/Q2H9972K
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50539779
PNG
(CHEMBL4647475)
Show SMILES OCc1cccc(c1)-c1ccc2nc(NC(=O)c3ccccc3Br)sc2c1
Show InChI InChI=1S/C21H15BrN2O2S/c22-17-7-2-1-6-16(17)20(26)24-21-23-18-9-8-15(11-19(18)27-21)14-5-3-4-13(10-14)12-25/h1-11,25H,12H2,(H,23,24,26)
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n/an/a 700n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 release using PGH2 as substrate preincubated for 15 mins foll...

ACS Med Chem Lett 11: 783-789 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00618
BindingDB Entry DOI: 10.7270/Q2Z32361
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50155332
PNG
(CHEMBL3781465)
Show SMILES CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H25ClN2O5S/c1-25(2,24(30)28-34(31,32)22-6-4-3-5-7-22)33-21-14-8-18(9-15-21)16-17-27-23(29)19-10-12-20(26)13-11-19/h3-15H,16-17H2,1-2H3,(H,27,29)(H,28,30)
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n/an/a 800n/an/an/an/an/an/a



Universit£"G. d'Annunzio"

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 ...

Eur J Med Chem 114: 191-200 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.064
BindingDB Entry DOI: 10.7270/Q2H9972K
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50339571
PNG
(4-{4-[2'-(Naphthalen-1-yloxymethyl)-biphenyl-4-yl]...)
Show SMILES OC(=O)c1ccc(cc1)S(=O)(=O)n1cc(nn1)-c1ccc(cc1)-c1ccccc1COc1cccc2ccccc12
Show InChI InChI=1S/C32H23N3O5S/c36-32(37)25-16-18-27(19-17-25)41(38,39)35-20-30(33-34-35)24-14-12-23(13-15-24)28-9-3-2-7-26(28)21-40-31-11-5-8-22-6-1-4-10-29(22)31/h1-20H,21H2,(H,36,37)
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n/an/a 800n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-lipooxygenase expressed in Escherichia coli MV1190 by cell free assay

J Med Chem 54: 1565-75 (2011)


Article DOI: 10.1021/jm101238d
BindingDB Entry DOI: 10.7270/Q2SN098M
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50155329
PNG
(CHEMBL3779912)
Show SMILES [O-][N+](=O)c1ccc(cc1)S(=O)(=O)NC(=O)C(Sc1nc2cc(Cl)ccc2s1)c1ccccc1
Show InChI InChI=1S/C21H14ClN3O5S3/c22-14-6-11-18-17(12-14)23-21(31-18)32-19(13-4-2-1-3-5-13)20(26)24-33(29,30)16-9-7-15(8-10-16)25(27)28/h1-12,19H,(H,24,26)
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n/an/a 820n/an/an/an/an/an/a



Universit£"G. d'Annunzio"

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 ...

Eur J Med Chem 114: 191-200 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.064
BindingDB Entry DOI: 10.7270/Q2H9972K
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50155324
PNG
(CHEMBL3780894)
Show SMILES CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C18H16ClN3O5S3/c1-2-3-16(29-18-20-14-10-11(19)4-9-15(14)28-18)17(23)21-30(26,27)13-7-5-12(6-8-13)22(24)25/h4-10,16H,2-3H2,1H3,(H,21,23)
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n/an/a 850n/an/an/an/an/an/a



Universit£"G. d'Annunzio"

Curated by ChEMBL


Assay Description
Antagonist activity at PPARalpha (unknown origin) expressed in HEK293A cells assessed as inhibition of GW7647-induced transactivation after 16 to 18 ...

Eur J Med Chem 114: 191-200 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.064
BindingDB Entry DOI: 10.7270/Q2H9972K
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50339572
PNG
(4'-(1-Phenylsulfanylmethyl-1H-[1,2,3]triazol-4-yl)...)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1cn(CSc2ccccc2)nn1
Show InChI InChI=1S/C21H17N3OS/c25-19-12-10-17(11-13-19)16-6-8-18(9-7-16)21-14-24(23-22-21)15-26-20-4-2-1-3-5-20/h1-14,25H,15H2
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n/an/a 900n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human neutrophils

J Med Chem 54: 1565-75 (2011)


Article DOI: 10.1021/jm101238d
BindingDB Entry DOI: 10.7270/Q2SN098M
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50386165
PNG
(CHEMBL2042365)
Show SMILES Nc1cc(ccc1Cn1cc(nn1)-c1ccc(cc1)-c1ccccc1COc1cc(ccc1Cl)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C30H22ClF3N4O3/c31-25-12-11-23(30(32,33)34)14-28(25)41-17-22-3-1-2-4-24(22)18-5-7-19(8-6-18)27-16-38(37-36-27)15-21-10-9-20(29(39)40)13-26(21)35/h1-14,16H,15,17,35H2,(H,39,40)
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n/an/a 900n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after...

Eur J Med Chem 54: 311-23 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.014
BindingDB Entry DOI: 10.7270/Q21J9BTR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50390010
PNG
(CHEMBL2071516)
Show SMILES OC1OC(=O)C(Br)=C1c1ccc(cc1)C(=O)Nc1ccccc1 |c:6|
Show InChI InChI=1S/C17H12BrNO4/c18-14-13(16(21)23-17(14)22)10-6-8-11(9-7-10)15(20)19-12-4-2-1-3-5-12/h1-9,16,21H,(H,19,20)
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n/an/a 900n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1-mediated PGE2 formation in IL-1beta-stimulated human A549 cells preincubated for 10 mins measured after 1 min by RP-HPLC analys...

Bioorg Med Chem 20: 5012-6 (2012)


Article DOI: 10.1016/j.bmc.2012.06.032
BindingDB Entry DOI: 10.7270/Q2GF0VKD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50386164
PNG
(CHEMBL2042366)
Show SMILES OC(=O)c1ccc(Cn2cc(nn2)-c2ccc(cc2)-c2ccccc2COc2cc(ccc2Cl)C(F)(F)F)cc1
Show InChI InChI=1S/C30H21ClF3N3O3/c31-26-14-13-24(30(32,33)34)15-28(26)40-18-23-3-1-2-4-25(23)20-9-11-21(12-10-20)27-17-37(36-35-27)16-19-5-7-22(8-6-19)29(38)39/h1-15,17H,16,18H2,(H,38,39)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addit...

Eur J Med Chem 54: 311-23 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.014
BindingDB Entry DOI: 10.7270/Q21J9BTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50540556
PNG
(CHEMBL4636520)
Show SMILES CC(C)(Oc1ccc(CCOc2ccc(cc2)\N=N\c2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C30H28N4O7S/c1-30(2,29(35)33-42(38,39)28-18-12-25(13-19-28)34(36)37)41-27-14-8-22(9-15-27)20-21-40-26-16-10-24(11-17-26)32-31-23-6-4-3-5-7-23/h3-19H,20-21H2,1-2H3,(H,33,35)/b32-31+
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n/an/a 1.10E+3n/an/an/an/an/an/a



"G. d'Annunzio" University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactiva...

ACS Med Chem Lett 11: 624-632 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00666
BindingDB Entry DOI: 10.7270/Q2765JW1
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50386154
PNG
(CHEMBL2042361)
Show SMILES OC(=O)c1ccc(Cn2cc(nn2)-c2ccc(cc2)-c2ccccc2COc2cc(ccc2Cl)C(F)(F)F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C30H20ClF3N4O5/c31-25-12-11-23(30(32,33)34)14-28(25)43-17-22-3-1-2-4-24(22)18-5-7-19(8-6-18)26-16-37(36-35-26)15-21-10-9-20(29(39)40)13-27(21)38(41)42/h1-14,16H,15,17H2,(H,39,40)
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell assessed as inhibition of PGE2 production preincubated for 15 mins before substrate addit...

Eur J Med Chem 54: 311-23 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.014
BindingDB Entry DOI: 10.7270/Q21J9BTR
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50386163
PNG
(CHEMBL2042367)
Show SMILES OC(=O)c1ccc(cc1)S(=O)(=O)n1cc(nn1)-c1ccc(cc1)-c1ccccc1COc1cc(ccc1Cl)C(F)(F)F
Show InChI InChI=1S/C29H19ClF3N3O5S/c30-25-14-11-22(29(31,32)33)15-27(25)41-17-21-3-1-2-4-24(21)18-5-7-19(8-6-18)26-16-36(35-34-26)42(39,40)23-12-9-20(10-13-23)28(37)38/h1-16H,17H2,(H,37,38)
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC m...

Eur J Med Chem 54: 311-23 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.014
BindingDB Entry DOI: 10.7270/Q21J9BTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50540552
PNG
(CHEMBL4636990)
Show SMILES CC(C)(Oc1ccc(CCOc2ccc(cc2)\N=N\c2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H29N3O5S/c1-30(2,29(34)33-39(35,36)28-11-7-4-8-12-28)38-27-17-13-23(14-18-27)21-22-37-26-19-15-25(16-20-26)32-31-24-9-5-3-6-10-24/h3-20H,21-22H2,1-2H3,(H,33,34)/b32-31+
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"G. d'Annunzio" University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactiva...

ACS Med Chem Lett 11: 624-632 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00666
BindingDB Entry DOI: 10.7270/Q2765JW1
More data for this
Ligand-Target Pair
Lysine-specific demethylase 6B


(Homo sapiens (Human))		BDBM50535443
PNG
(CHEMBL4591907)
Show SMILES Oc1ccc(O)c(c1)-c1nc2ccccc2o1
Show InChI InChI=1S/C13H9NO3/c15-8-5-6-11(16)9(7-8)13-14-10-3-1-2-4-12(10)17-13/h1-7,15-16H
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n/an/a 1.20E+3n/an/an/an/an/an/a



Institute of Biomolecular Chemistry (ICB)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human JMJD3 expressed in baculovirus infected Sf9 cells using biotinylated histone H3 peptide as substrate incubated for 15...

ACS Med Chem Lett 10: 601-605 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00589
BindingDB Entry DOI: 10.7270/Q2GF0Z01
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1F


(Mus musculus)		BDBM50101817
PNG
(Adalat | Adalat Cc | Afeditab Cr | BAY-A-1040 | CH...)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC |c:4,9|
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Brussels

Curated by ChEMBL


Assay Description
Antagonist activity at voltage-dependent L-type calcium channel in mouse neurobalstoma-rat glioma NG 108-15 hybrid cells assessed as inhibition of KC...

J Nat Prod 56: 1007-15 (1993)


Article DOI: 10.1021/np50097a004
BindingDB Entry DOI: 10.7270/Q2ZG6W1M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50539778
PNG
(CHEMBL4636106)
Show SMILES OCc1cccc(c1)-c1ccc2nc(NC(=O)c3ccc(F)cc3Cl)sc2c1
Show InChI InChI=1S/C21H14ClFN2O2S/c22-17-10-15(23)5-6-16(17)20(27)25-21-24-18-7-4-14(9-19(18)28-21)13-3-1-2-12(8-13)11-26/h1-10,26H,11H2,(H,24,25,27)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 release using PGH2 as substrate preincubated for 15 mins foll...

ACS Med Chem Lett 11: 783-789 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00618
BindingDB Entry DOI: 10.7270/Q2Z32361
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50061981
PNG
(CHEMBL3394322)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(o1)-c1cccc(c1)C(F)(F)F)C(=O)OCc1ccccc1 |t:1|
Show InChI InChI=1S/C24H19F3N2O4/c1-14-20(22(30)32-13-15-6-3-2-4-7-15)21(29-23(31)28-14)19-11-10-18(33-19)16-8-5-9-17(12-16)24(25,26)27/h2-12,21H,13H2,1H3,(H2,28,29,31)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in interleukin-1beta-stimulated human A549 cells microsomal membranes assessed as reduction in PGE2 formation incubated for 15 ...

ACS Med Chem Lett 6: 187-91 (2015)


Article DOI: 10.1021/ml500433j
BindingDB Entry DOI: 10.7270/Q2474CJH
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50386164
PNG
(CHEMBL2042366)
Show SMILES OC(=O)c1ccc(Cn2cc(nn2)-c2ccc(cc2)-c2ccccc2COc2cc(ccc2Cl)C(F)(F)F)cc1
Show InChI InChI=1S/C30H21ClF3N3O3/c31-26-14-13-24(30(32,33)34)15-28(26)40-18-23-3-1-2-4-25(23)20-9-11-21(12-10-20)27-17-37(36-35-27)16-19-5-7-22(8-6-19)29(38)39/h1-15,17H,16,18H2,(H,38,39)
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n/an/a 1.47E+3n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after...

Eur J Med Chem 54: 311-23 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.014
BindingDB Entry DOI: 10.7270/Q21J9BTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50540557
PNG
(CHEMBL4642679)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)C(C)(C)Oc1ccc(CCOc2ccc(cc2)\N=N\c2ccccc2)cc1
Show InChI InChI=1S/C32H32N4O6S/c1-23(37)33-25-13-19-30(20-14-25)43(39,40)36-31(38)32(2,3)42-29-15-9-24(10-16-29)21-22-41-28-17-11-27(12-18-28)35-34-26-7-5-4-6-8-26/h4-20H,21-22H2,1-3H3,(H,33,37)(H,36,38)/b35-34+
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n/an/a 1.50E+3n/an/an/an/an/an/a



"G. d'Annunzio" University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactiva...

ACS Med Chem Lett 11: 624-632 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00666
BindingDB Entry DOI: 10.7270/Q2765JW1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50540571
PNG
(CHEMBL4632967)
Show SMILES CC(C)(Oc1ccc(CCOc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H31N3O6S/c1-31(2,29(35)34-41(37,38)28-11-7-4-8-12-28)40-27-17-13-23(14-18-27)21-22-39-26-19-15-25(16-20-26)33-30(36)32-24-9-5-3-6-10-24/h3-20H,21-22H2,1-2H3,(H,34,35)(H2,32,33,36)
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n/an/a 1.52E+3n/an/an/an/an/an/a



"G. d'Annunzio" University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactiva...

ACS Med Chem Lett 11: 624-632 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00666
BindingDB Entry DOI: 10.7270/Q2765JW1
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50464485
PNG
(CHEMBL4279158)
Show SMILES COCCc1ccc(OCc2ccc(cc2)-c2cc(F)c(cc2[N+]([O-])=O)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H19FN2O6/c1-30-11-10-15-4-8-18(9-5-15)31-14-16-2-6-17(7-3-16)19-12-20(23)22(25(28)29)13-21(19)24(26)27/h2-9,12-13H,10-11,14H2,1H3
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n/an/a 1.64E+3n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated ...

Eur J Med Chem 143: 1419-1427 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.039
BindingDB Entry DOI: 10.7270/Q2G44SXG
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50540568
PNG
(CHEMBL4634884)
Show SMILES CCCCNC(=O)C(C)(C)Oc1ccc(CCOc2ccc(NC(=O)Nc3ccccc3)cc2)cc1
Show InChI InChI=1S/C29H35N3O4/c1-4-5-20-30-27(33)29(2,3)36-26-15-11-22(12-16-26)19-21-35-25-17-13-24(14-18-25)32-28(34)31-23-9-7-6-8-10-23/h6-18H,4-5,19-21H2,1-3H3,(H,30,33)(H2,31,32,34)
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n/an/a 1.70E+3n/an/an/an/an/an/a



"G. d'Annunzio" University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactiva...

ACS Med Chem Lett 11: 624-632 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00666
BindingDB Entry DOI: 10.7270/Q2765JW1
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50339573
PNG
(4'-[1-(2-o-Tolyl-ethyl)-1H-[1,2,3]triazol-4-yl]-bi...)
Show SMILES Cc1ccccc1CCn1cc(nn1)-c1ccc(cc1)-c1ccc(N)cc1
Show InChI InChI=1S/C23H22N4/c1-17-4-2-3-5-18(17)14-15-27-16-23(25-26-27)21-8-6-19(7-9-21)20-10-12-22(24)13-11-20/h2-13,16H,14-15,24H2,1H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human neutrophils

J Med Chem 54: 1565-75 (2011)


Article DOI: 10.1021/jm101238d
BindingDB Entry DOI: 10.7270/Q2SN098M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50405791
PNG
(CHEMBL5285589)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(N2CCNCC2)c(c1)N=[N+]=[N-]
Show InChI InChI=1S/C16H21N9/c1-2-11-14(15(17)22-16(18)21-11)10-3-4-13(12(9-10)23-24-19)25-7-5-20-6-8-25/h3-4,9,20H,2,5-8H2,1H3,(H4,17,18,21,22)
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n/an/a 1.70E+3n/an/an/an/an/an/a


TBA

Assay Description
Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor

Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))		BDBM50539781
PNG
(CHEMBL4647634)
Show SMILES NC(=O)c1cccc(c1)-c1ccc2sc(NC(=O)c3ccc(F)cc3C(F)(F)F)nc2c1
Show InChI InChI=1S/C22H13F4N3O2S/c23-14-5-6-15(16(10-14)22(24,25)26)20(31)29-21-28-17-9-12(4-7-18(17)32-21)11-2-1-3-13(8-11)19(27)30/h1-10H,(H2,27,30)(H,28,29,31)
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 release using PGH2 as substrate preincubated for 15 mins foll...

ACS Med Chem Lett 11: 783-789 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00618
BindingDB Entry DOI: 10.7270/Q2Z32361
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50386163
PNG
(CHEMBL2042367)
Show SMILES OC(=O)c1ccc(cc1)S(=O)(=O)n1cc(nn1)-c1ccc(cc1)-c1ccccc1COc1cc(ccc1Cl)C(F)(F)F
Show InChI InChI=1S/C29H19ClF3N3O5S/c30-25-14-11-22(29(31,32)33)15-27(25)41-17-21-3-1-2-4-24(21)18-5-7-19(8-6-18)26-16-36(35-34-26)42(39,40)23-12-9-20(10-13-23)28(37)38/h1-16H,17H2,(H,37,38)
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n/an/a 1.96E+3n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after...

Eur J Med Chem 54: 311-23 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.014
BindingDB Entry DOI: 10.7270/Q21J9BTR
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50317649
PNG
(6-((3S,6S,9S,14aR)-6-((1H-indol-3-yl)methyl)-9-ben...)
Show SMILES ONC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O |r|
Show InChI InChI=1S/C33H40N6O6/c40-29(38-45)16-6-2-5-14-25-30(41)36-26(19-22-20-34-24-13-8-7-12-23(22)24)31(42)37-27(18-21-10-3-1-4-11-21)33(44)39-17-9-15-28(39)32(43)35-25/h1,3-4,7-8,10-13,20,25-28,34,45H,2,5-6,9,14-19H2,(H,35,43)(H,36,41)(H,37,42)(H,38,40)/t25-,26-,27-,28+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Universit£ degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of full length HDAC6 expressed in HEK293 cells after 15 mins by fluorescence assay

Bioorg Med Chem 18: 3252-60 (2010)


Article DOI: 10.1016/j.bmc.2010.03.022
BindingDB Entry DOI: 10.7270/Q2BC3ZP6
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50386164
PNG
(CHEMBL2042366)
Show SMILES OC(=O)c1ccc(Cn2cc(nn2)-c2ccc(cc2)-c2ccccc2COc2cc(ccc2Cl)C(F)(F)F)cc1
Show InChI InChI=1S/C30H21ClF3N3O3/c31-26-14-13-24(30(32,33)34)15-28(26)40-18-23-3-1-2-4-25(23)20-9-11-21(12-10-20)27-17-37(36-35-27)16-19-5-7-22(8-6-19)29(38)39/h1-15,17H,16,18H2,(H,38,39)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC m...

Eur J Med Chem 54: 311-23 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.014
BindingDB Entry DOI: 10.7270/Q21J9BTR
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50386154
PNG
(CHEMBL2042361)
Show SMILES OC(=O)c1ccc(Cn2cc(nn2)-c2ccc(cc2)-c2ccccc2COc2cc(ccc2Cl)C(F)(F)F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C30H20ClF3N4O5/c31-25-12-11-23(30(32,33)34)14-28(25)43-17-22-3-1-2-4-24(22)18-5-7-19(8-6-18)26-16-37(36-35-26)15-21-10-9-20(29(39)40)13-27(21)38(41)42/h1-14,16H,15,17H2,(H,39,40)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-lipoxygenase in cell-free system preincubated for 10 mins before substrate arachidonic acid addition measured after...

Eur J Med Chem 54: 311-23 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.014
BindingDB Entry DOI: 10.7270/Q21J9BTR
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50386165
PNG
(CHEMBL2042365)
Show SMILES Nc1cc(ccc1Cn1cc(nn1)-c1ccc(cc1)-c1ccccc1COc1cc(ccc1Cl)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C30H22ClF3N4O3/c31-25-12-11-23(30(32,33)34)14-28(25)41-17-22-3-1-2-4-24(22)18-5-7-19(8-6-18)27-16-38(37-36-27)15-21-10-9-20(29(39)40)13-26(21)35/h1-14,16H,15,17,35H2,(H,39,40)
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Salerno

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC m...

Eur J Med Chem 54: 311-23 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.014
BindingDB Entry DOI: 10.7270/Q21J9BTR
More data for this
Ligand-Target Pair
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