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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 250.2
BDBM50359629Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 9 hits in this display   
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
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50359629
PNG
(TROLOX)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O
Show InChI InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
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n/an/a 130n/an/an/an/an/an/a



Institute for Natural Product Research and Infection Biology

Curated by ChEMBL


Assay Description
Inhibition of COX1

Bioorg Med Chem Lett 17: 2558-60 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.008
BindingDB Entry DOI: 10.7270/Q2HD7WHJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50359629
PNG
(TROLOX)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O
Show InChI InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
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n/an/a 150n/an/an/an/an/an/a



Institute for Natural Product Research and Infection Biology

Curated by ChEMBL


Assay Description
Inhibition of COX2

Bioorg Med Chem Lett 17: 2558-60 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.008
BindingDB Entry DOI: 10.7270/Q2HD7WHJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50359629
PNG
(TROLOX)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O
Show InChI InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
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n/an/a 1.31E+4n/an/an/an/an/an/a



National Institute of Pharmaceutical Education and Research (NIPER)

Curated by ChEMBL


Assay Description
Anti-oxidant activity in DPPH radical scavenging assay; n=3-4

Bioorg Med Chem Lett 15: 1793-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.039
BindingDB Entry DOI: 10.7270/Q20V8DJD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50359629
PNG
(TROLOX)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O
Show InChI InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
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n/an/a 1.86E+5n/an/an/an/an/an/a



University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 min...

J Med Chem 58: 8985-9003 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01325
BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50359629
PNG
(TROLOX)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O
Show InChI InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Kyung Hee University Skin Biotechnology Center

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase activity using L-tyrosin as substrate after 20 mins

Bioorg Med Chem Lett 21: 7466-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.122
BindingDB Entry DOI: 10.7270/Q2DR2VZK
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50359629
PNG
(TROLOX)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O
Show InChI InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Institute for Natural Product Research and Infection Biology

Curated by ChEMBL


Assay Description
Inhibition of Xanthine oxidase

Bioorg Med Chem Lett 17: 2558-60 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.008
BindingDB Entry DOI: 10.7270/Q2HD7WHJ
More data for this
Ligand-Target Pair
Dehydrogenase/reductase SDR family member 9


(Homo sapiens (Human))		BDBM50359629
PNG
(TROLOX)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O
Show InChI InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Institute for Natural Product Research and Infection Biology

Curated by ChEMBL


Assay Description
Inhibition of 3alphaHSD

Bioorg Med Chem Lett 17: 2558-60 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.008
BindingDB Entry DOI: 10.7270/Q2HD7WHJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50359629
PNG
(TROLOX)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O
Show InChI InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins...

J Med Chem 58: 8985-9003 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01325
BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50359629
PNG
(TROLOX)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O
Show InChI InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
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n/an/a 4.00E+6n/an/an/an/a8.0n/a



Instituto Superior Técnico



Assay Description
AChE enzymatic activity was measured using an adaptation of the method previously described [Ingkaninan et al., J. Ethnopharmacol., 89:261-264]; 98 &...

J Enzyme Inhib Med Chem 26: 485-97 (2011)


Article DOI: 10.3109/14756366.2010.529806
BindingDB Entry DOI: 10.7270/Q2862FBS
More data for this
Ligand-Target Pair