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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 449.4
BDBM50511335

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))
BDBM50511335
PNG
(CHEMBL4439245)
Show SMILES Fc1ccc2c(CNC(=O)Cc3ccc(Oc4nc5ccccc5s4)cc3F)c[nH]c2c1
Show InChI InChI=1S/C24H17F2N3O2S/c25-16-6-8-18-15(12-27-21(18)10-16)13-28-23(30)9-14-5-7-17(11-19(14)26)31-24-29-20-3-1-2-4-22(20)32-24/h1-8,10-12,27H,9,13H2,(H,28,30)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 900n/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
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50511335
PNG
(CHEMBL4439245)
Show SMILES Fc1ccc2c(CNC(=O)Cc3ccc(Oc4nc5ccccc5s4)cc3F)c[nH]c2c1
Show InChI InChI=1S/C24H17F2N3O2S/c25-16-6-8-18-15(12-27-21(18)10-16)13-28-23(30)9-14-5-7-17(11-19(14)26)31-24-29-20-3-1-2-4-22(20)32-24/h1-8,10-12,27H,9,13H2,(H,28,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.60E+3n/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