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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 442.4
BDBM50511338

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))
BDBM50511338
PNG
(CHEMBL4537609)
Show SMILES Fc1ccc(CCNC(=O)Cc2ccc(Oc3nc4cc(F)ccc4s3)cc2F)cc1
Show InChI InChI=1S/C23H17F3N2O2S/c24-16-4-1-14(2-5-16)9-10-27-22(29)11-15-3-7-18(13-19(15)26)30-23-28-20-12-17(25)6-8-21(20)31-23/h1-8,12-13H,9-11H2,(H,27,29)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.25E+4n/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))
BDBM50511338
PNG
(CHEMBL4537609)
Show SMILES Fc1ccc(CCNC(=O)Cc2ccc(Oc3nc4cc(F)ccc4s3)cc2F)cc1
Show InChI InChI=1S/C23H17F3N2O2S/c24-16-4-1-14(2-5-16)9-10-27-22(29)11-15-3-7-18(13-19(15)26)30-23-28-20-12-17(25)6-8-21(20)31-23/h1-8,12-13H,9-11H2,(H,27,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/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