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BDBM50044080 2-Amino-5-[1-(3,5-di-tert-butyl-4-hydroxy-phenyl)-meth-(Z)-ylidene]-thiazol-4-one; compound with methanesulfonic acid::CHEMBL109745::CHEMBL196996::CHEMBL275835::Darbufelone mesylate

SMILES: CC(C)(C)c1cc(C=C2SC(N)=NC2=O)cc(c1O)C(C)(C)C

InChI Key: InChIKey=AKTXOQVMWSFEBQ-UHFFFAOYSA-N

Data: 7 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50044080   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50044080
PNG
(2-Amino-5-[1-(3,5-di-tert-butyl-4-hydroxy-phenyl)-...)
Show SMILES CC(C)(C)c1cc(C=C2SC(N)=NC2=O)cc(c1O)C(C)(C)C |w:7.6,c:11|
Show InChI InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)
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PubMed
n/an/a 770n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calciumionophore A-23,187


J Med Chem 37: 322-8 (1994)


BindingDB Entry DOI: 10.7270/Q28C9V9P
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50044080
PNG
(2-Amino-5-[1-(3,5-di-tert-butyl-4-hydroxy-phenyl)-...)
Show SMILES CC(C)(C)c1cc(C=C2SC(N)=NC2=O)cc(c1O)C(C)(C)C |w:7.6,c:11|
Show InChI InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)
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antibodypedia
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PC sid
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Article
PubMed
n/an/a 600n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma


J Med Chem 42: 1151-60 (1999)


Article DOI: 10.1021/jm9805081
BindingDB Entry DOI: 10.7270/Q24X56Z3
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50044080
PNG
(2-Amino-5-[1-(3,5-di-tert-butyl-4-hydroxy-phenyl)-...)
Show SMILES CC(C)(C)c1cc(C=C2SC(N)=NC2=O)cc(c1O)C(C)(C)C |w:7.6,c:11|
Show InChI InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)
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n/an/a 69n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell lines.


J Med Chem 42: 1151-60 (1999)


Article DOI: 10.1021/jm9805081
BindingDB Entry DOI: 10.7270/Q24X56Z3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50044080
PNG
(2-Amino-5-[1-(3,5-di-tert-butyl-4-hydroxy-phenyl)-...)
Show SMILES CC(C)(C)c1cc(C=C2SC(N)=NC2=O)cc(c1O)C(C)(C)C |w:7.6,c:11|
Show InChI InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)
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n/an/a 770n/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against arachidonate 5-lipoxygenase


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Cyclooxygenase-1


(Oryctolagus cuniculus)
BDBM50044080
PNG
(2-Amino-5-[1-(3,5-di-tert-butyl-4-hydroxy-phenyl)-...)
Show SMILES CC(C)(C)c1cc(C=C2SC(N)=NC2=O)cc(c1O)C(C)(C)C |w:7.6,c:11|
Show InChI InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)
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PubMed
n/an/a 3.76E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of c...


Bioorg Med Chem Lett 20: 7349-53 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.056
BindingDB Entry DOI: 10.7270/Q21836QQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Oryctolagus cuniculus)
BDBM50044080
PNG
(2-Amino-5-[1-(3,5-di-tert-butyl-4-hydroxy-phenyl)-...)
Show SMILES CC(C)(C)c1cc(C=C2SC(N)=NC2=O)cc(c1O)C(C)(C)C |w:7.6,c:11|
Show InChI InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)
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n/an/a 110n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs in by HPLC presence of c...


Bioorg Med Chem Lett 20: 7349-53 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.056
BindingDB Entry DOI: 10.7270/Q21836QQ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50044080
PNG
(2-Amino-5-[1-(3,5-di-tert-butyl-4-hydroxy-phenyl)-...)
Show SMILES CC(C)(C)c1cc(C=C2SC(N)=NC2=O)cc(c1O)C(C)(C)C |w:7.6,c:11|
Show InChI InChI=1S/C18H24N2O2S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13/h7-9,21H,1-6H3,(H2,19,20,22)
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antibodypedia
antibodypedia
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Article
PubMed
n/an/a 390n/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against prostaglandin G/H synthase


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair