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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 448.6
BDBM50541953

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))
BDBM50541953
PNG
(CHEMBL4644372)
Show SMILES O=C(CCc1ccc(OCc2ccccc2)cc1)NCC1CCN(Cc2cccs2)CC1
Show InChI InChI=1S/C27H32N2O2S/c30-27(28-19-23-14-16-29(17-15-23)20-26-7-4-18-32-26)13-10-22-8-11-25(12-9-22)31-21-24-5-2-1-3-6-24/h1-9,11-12,18,23H,10,13-17,19-21H2,(H,28,30)
PDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 500n/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
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50541953
PNG
(CHEMBL4644372)
Show SMILES O=C(CCc1ccc(OCc2ccccc2)cc1)NCC1CCN(Cc2cccs2)CC1
Show InChI InChI=1S/C27H32N2O2S/c30-27(28-19-23-14-16-29(17-15-23)20-26-7-4-18-32-26)13-10-22-8-11-25(12-9-22)31-21-24-5-2-1-3-6-24/h1-9,11-12,18,23H,10,13-17,19-21H2,(H,28,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 750n/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