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PDB code 5AM1

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
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
Epoxide hydratase

  (548/548 = 100%)
(Homo sapiens (Human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 3398-404 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase

  (548/548 = 100%)
(Homo sapiens (Human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 3398-404 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase

  (548/548 = 100%)
(Homo sapiens (Human))
BDBM50268380
PNG
((+/-)-4-oxo-N-((tans)-2-phenylcyclopropyl)spiro[ch...)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(=O)c1ccccc1O2
Show InChI InChI=1S/C23H24N2O3/c26-20-15-23(28-21-9-5-4-8-17(20)21)10-12-25(13-11-23)22(27)24-19-14-18(19)16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,24,27)/t18-,19+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production


Bioorg Med Chem Lett 19: 3398-404 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output