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PDB code 3KOO

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 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

  (555/555 = 100%)
(Homo sapiens (Human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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PubMed
n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


Bioorg Med Chem Lett 20: 571-5 (2010)

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

  (555/555 = 100%)
(Homo sapiens (Human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
PDB

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UniProtKB/SwissProt

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GoogleScholar
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PubMed
n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid a...


Bioorg Med Chem Lett 20: 571-5 (2010)

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

  (555/555 = 100%)
(Homo sapiens (Human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
PDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
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PubMed
n/an/a 18n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)

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

  (555/555 = 100%)
(Homo sapiens (Human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
PDB

KEGG

UniProtKB/SwissProt

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

Patents

PDB
Article
PubMed
n/an/a 63n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase assessed as [2-3H]-trans-1,3-diphenyl propylene oxide hydrolysis by cellular assay


Bioorg Med Chem Lett 20: 3703-7 (2010)

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