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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 357.2
BDBM41940
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 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))
BDBM41940
PNG
(4-[2,4-bis(chloranyl)phenoxy]-N-(cyclohexylmethyli...)
Show SMILES Clc1ccc(OCCCC(=O)NN=CC2CCCCC2)c(Cl)c1 |w:12.11|
Show InChI InChI=1S/C17H22Cl2N2O2/c18-14-8-9-16(15(19)11-14)23-10-4-7-17(22)21-20-12-13-5-2-1-3-6-13/h8-9,11-13H,1-7,10H2,(H,21,22)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 24.4n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM41940
PNG
(4-[2,4-bis(chloranyl)phenoxy]-N-(cyclohexylmethyli...)
Show SMILES Clc1ccc(OCCCC(=O)NN=CC2CCCCC2)c(Cl)c1 |w:12.11|
Show InChI InChI=1S/C17H22Cl2N2O2/c18-14-8-9-16(15(19)11-14)23-10-4-7-17(22)21-20-12-13-5-2-1-3-6-13/h8-9,11-13H,1-7,10H2,(H,21,22)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 6.39E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM41940
PNG
(4-[2,4-bis(chloranyl)phenoxy]-N-(cyclohexylmethyli...)
Show SMILES Clc1ccc(OCCCC(=O)NN=CC2CCCCC2)c(Cl)c1 |w:12.11|
Show InChI InChI=1S/C17H22Cl2N2O2/c18-14-8-9-16(15(19)11-14)23-10-4-7-17(22)21-20-12-13-5-2-1-3-6-13/h8-9,11-13H,1-7,10H2,(H,21,22)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 6.39E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM41940
PNG
(4-[2,4-bis(chloranyl)phenoxy]-N-(cyclohexylmethyli...)
Show SMILES Clc1ccc(OCCCC(=O)NN=CC2CCCCC2)c(Cl)c1 |w:12.11|
Show InChI InChI=1S/C17H22Cl2N2O2/c18-14-8-9-16(15(19)11-14)23-10-4-7-17(22)21-20-12-13-5-2-1-3-6-13/h8-9,11-13H,1-7,10H2,(H,21,22)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair