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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 467.4
BDBM50541958

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
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50541958
PNG
(CHEMBL4649795)
Show SMILES CCOP(=O)(OCC)c1ccc(NC(=O)CCc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C26H30NO5P/c1-3-31-33(29,32-4-2)25-17-13-23(14-18-25)27-26(28)19-12-21-10-15-24(16-11-21)30-20-22-8-6-5-7-9-22/h5-11,13-18H,3-4,12,19-20H2,1-2H3,(H,27,28)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



Goethe-University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length C-terminal His6-tagged LTA4H expressed in Escherichia coli BL21 DE3 cells assessed as reduction in amino-...


ACS Med Chem Lett 11: 1244-1249 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00102
BindingDB Entry DOI: 10.7270/Q2FB56H6
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50541958
PNG
(CHEMBL4649795)
Show SMILES CCOP(=O)(OCC)c1ccc(NC(=O)CCc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C26H30NO5P/c1-3-31-33(29,32-4-2)25-17-13-23(14-18-25)27-26(28)19-12-21-10-15-24(16-11-21)30-20-22-8-6-5-7-9-22/h5-11,13-18H,3-4,12,19-20H2,1-2H3,(H,27,28)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.70E+3n/an/an/an/an/an/a



Goethe-University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length sEH (1 to 555 residues) expressed in Escherichia coli BL21 DE3 cells assessed as reduction in 6-methoxyna...


ACS Med Chem Lett 11: 1244-1249 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00102
BindingDB Entry DOI: 10.7270/Q2FB56H6
More data for this
Ligand-Target Pair