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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 444.5
BDBM50396068

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

Found 3 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
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50396068
PNG
(CHEMBL2170363)
Show SMILES CCCC\C(=C/c1cccc(OCCc2ccccc2)c1OCCc1ccccc1)C(O)=O
Show InChI InChI=1S/C29H32O4/c1-2-3-15-26(29(30)31)22-25-16-10-17-27(32-20-18-23-11-6-4-7-12-23)28(25)33-21-19-24-13-8-5-9-14-24/h4-14,16-17,22H,2-3,15,18-21H2,1H3,(H,30,31)/b26-22+
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n/an/a 800n/an/an/an/an/an/a



ZAFES/LiFF/Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge


J Med Chem 54: 4490-507 (2011)


Article DOI: 10.1021/jm200092b
BindingDB Entry DOI: 10.7270/Q2XG9S8B
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50396068
PNG
(CHEMBL2170363)
Show SMILES CCCC\C(=C/c1cccc(OCCc2ccccc2)c1OCCc1ccccc1)C(O)=O
Show InChI InChI=1S/C29H32O4/c1-2-3-15-26(29(30)31)22-25-16-10-17-27(32-20-18-23-11-6-4-7-12-23)28(25)33-21-19-24-13-8-5-9-14-24/h4-14,16-17,22H,2-3,15,18-21H2,1H3,(H,30,31)/b26-22+
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antibodypedia
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n/an/a 1.10E+3n/an/an/an/an/an/a



ZAFES/LiFF/Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC an...


J Med Chem 54: 4490-507 (2011)


Article DOI: 10.1021/jm200092b
BindingDB Entry DOI: 10.7270/Q2XG9S8B
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50396068
PNG
(CHEMBL2170363)
Show SMILES CCCC\C(=C/c1cccc(OCCc2ccccc2)c1OCCc1ccccc1)C(O)=O
Show InChI InChI=1S/C29H32O4/c1-2-3-15-26(29(30)31)22-25-16-10-17-27(32-20-18-23-11-6-4-7-12-23)28(25)33-21-19-24-13-8-5-9-14-24/h4-14,16-17,22H,2-3,15,18-21H2,1H3,(H,30,31)/b26-22+
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n/an/a>1.00E+4n/an/an/an/an/an/a



ZAFES/LiFF/Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis


J Med Chem 54: 4490-507 (2011)


Article DOI: 10.1021/jm200092b
BindingDB Entry DOI: 10.7270/Q2XG9S8B
More data for this
Ligand-Target Pair