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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 443.5
BDBM50468868

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

Found 2 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))
BDBM50468868
PNG
(CHEMBL4290525)
Show SMILES OC(=O)c1ccc(cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H21NO4S/c28-26(29)23-11-15-24(16-12-23)27(19-20-7-3-1-4-8-20)32(30,31)25-17-13-22(14-18-25)21-9-5-2-6-10-21/h1-18H,19H2,(H,28,29)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.30E+3n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate assessed as reduction in 5-LO product formation preincubated for 15 mins ...


Eur J Med Chem 156: 815-830 (2018)


Article DOI: 10.1016/j.ejmech.2018.07.031
BindingDB Entry DOI: 10.7270/Q2M61NXM
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50468868
PNG
(CHEMBL4290525)
Show SMILES OC(=O)c1ccc(cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H21NO4S/c28-26(29)23-11-15-24(16-12-23)27(19-20-7-3-1-4-8-20)32(30,31)25-17-13-22(14-18-25)21-9-5-2-6-10-21/h1-18H,19H2,(H,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins fol...


Eur J Med Chem 156: 815-830 (2018)


Article DOI: 10.1016/j.ejmech.2018.07.031
BindingDB Entry DOI: 10.7270/Q2M61NXM
More data for this
Ligand-Target Pair