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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Bifunctional epoxide hydrolase 2' and Ligand = 'BDBM50143928'   
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


(Mus musculus (Mouse))
BDBM50143928
PNG
(4-(3-adamantan-1-yl-ureido)-butyric acid methyl es...)
Show SMILES COC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:18:13:20:17.19.16,18:17:20:13.12.14,THB:12:11:13.14.18:16,12:13:11.19.20:16|
Show InChI InChI=1S/C16H26N2O3/c1-21-14(19)3-2-4-17-15(20)18-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,2-10H2,1H3,(H2,17,18,20)
PDB

UniProtKB/SwissProt

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PC sid
UniChem

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Article
PubMed
n/an/a 100n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)


J Med Chem 47: 2110-22 (2004)


Article DOI: 10.1021/jm030514j
BindingDB Entry DOI: 10.7270/Q29Z94BM
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50143928
PNG
(4-(3-adamantan-1-yl-ureido)-butyric acid methyl es...)
Show SMILES COC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:18:13:20:17.19.16,18:17:20:13.12.14,THB:12:11:13.14.18:16,12:13:11.19.20:16|
Show InChI InChI=1S/C16H26N2O3/c1-21-14(19)3-2-4-17-15(20)18-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,2-10H2,1H3,(H2,17,18,20)
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 100n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant soluble Epoxide hydrolase


Bioorg Med Chem Lett 16: 5439-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.073
BindingDB Entry DOI: 10.7270/Q2183643
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50143928
PNG
(4-(3-adamantan-1-yl-ureido)-butyric acid methyl es...)
Show SMILES COC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:18:13:20:17.19.16,18:17:20:13.12.14,THB:12:11:13.14.18:16,12:13:11.19.20:16|
Show InChI InChI=1S/C16H26N2O3/c1-21-14(19)3-2-4-17-15(20)18-16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,2-10H2,1H3,(H2,17,18,20)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



University of California-Davis

Curated by ChEMBL


Assay Description
Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)


J Med Chem 47: 2110-22 (2004)


Article DOI: 10.1021/jm030514j
BindingDB Entry DOI: 10.7270/Q29Z94BM
More data for this
Ligand-Target Pair