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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 424.4
BDBM50511333

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
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50511333
PNG
(CHEMBL4548077)
Show SMILES Fc1ccccc1CCNC(=O)Cc1ccc(Oc2nc3ccccc3s2)cc1F
Show InChI InChI=1S/C23H18F2N2O2S/c24-18-6-2-1-5-15(18)11-12-26-22(28)13-16-9-10-17(14-19(16)25)29-23-27-20-7-3-4-8-21(20)30-23/h1-10,14H,11-13H2,(H,26,28)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 600n/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as ...


ACS Med Chem Lett 11: 298-302 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00330
BindingDB Entry DOI: 10.7270/Q2M3303Q
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50511333
PNG
(CHEMBL4548077)
Show SMILES Fc1ccccc1CCNC(=O)Cc1ccc(Oc2nc3ccccc3s2)cc1F
Show InChI InChI=1S/C23H18F2N2O2S/c24-18-6-2-1-5-15(18)11-12-26-22(28)13-16-9-10-17(14-19(16)25)29-23-27-20-7-3-4-8-21(20)30-23/h1-10,14H,11-13H2,(H,26,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.80E+3n/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of (His)6 tagged human recombinant LTA4H expressed in Escherichia coli BL21(DE3) using non-fluorescent L-arginine-7-amino-4-methylcoumarin...


ACS Med Chem Lett 11: 298-302 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00330
BindingDB Entry DOI: 10.7270/Q2M3303Q
More data for this
Ligand-Target Pair