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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 276.2
BDBM50300351
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 7 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
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50300351
PNG
((1-(6-(2,5-dioxo-2H-pyrrol-1(5H)-yl)-hexyl)-1H-mal...)
Show SMILES O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O |c:2,17|
Show InChI InChI=1S/C14H16N2O4/c17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20/h5-8H,1-4,9-10H2
PDB
MMDB

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Article
PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



Louvain Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]2-OG from human MGL by liquid scintillation counting


J Med Chem 52: 7410-20 (2009)


Article DOI: 10.1021/jm900461w
BindingDB Entry DOI: 10.7270/Q2TM7B59
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM50300351
PNG
((1-(6-(2,5-dioxo-2H-pyrrol-1(5H)-yl)-hexyl)-1H-mal...)
Show SMILES O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O |c:2,17|
Show InChI InChI=1S/C14H16N2O4/c17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20/h5-8H,1-4,9-10H2
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PCBioAssay
n/an/a 4.86E+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)
BDBM50300351
PNG
((1-(6-(2,5-dioxo-2H-pyrrol-1(5H)-yl)-hexyl)-1H-mal...)
Show SMILES O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O |c:2,17|
Show InChI InChI=1S/C14H16N2O4/c17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20/h5-8H,1-4,9-10H2
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PCBioAssay
n/an/a 4.86E+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))
BDBM50300351
PNG
((1-(6-(2,5-dioxo-2H-pyrrol-1(5H)-yl)-hexyl)-1H-mal...)
Show SMILES O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O |c:2,17|
Show InChI InChI=1S/C14H16N2O4/c17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20/h5-8H,1-4,9-10H2
PDB

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n/an/a 5.08E+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/Q2NK3CGB
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens (Human))
BDBM50300351
PNG
((1-(6-(2,5-dioxo-2H-pyrrol-1(5H)-yl)-hexyl)-1H-mal...)
Show SMILES O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O |c:2,17|
Show InChI InChI=1S/C14H16N2O4/c17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20/h5-8H,1-4,9-10H2
PDB

KEGG

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antibodypedia
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CHEMBL
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PC sid
UniChem

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PCBioAssay
n/an/a 6.23E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TQ5ZZB
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))
BDBM50300351
PNG
((1-(6-(2,5-dioxo-2H-pyrrol-1(5H)-yl)-hexyl)-1H-mal...)
Show SMILES O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O |c:2,17|
Show InChI InChI=1S/C14H16N2O4/c17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20/h5-8H,1-4,9-10H2
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PCBioAssay
n/an/a 9.79E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2348HSG
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50300351
PNG
((1-(6-(2,5-dioxo-2H-pyrrol-1(5H)-yl)-hexyl)-1H-mal...)
Show SMILES O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O |c:2,17|
Show InChI InChI=1S/C14H16N2O4/c17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20/h5-8H,1-4,9-10H2
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.82E+4n/an/an/an/an/an/a



Louvain Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting


J Med Chem 52: 7410-20 (2009)


Article DOI: 10.1021/jm900461w
BindingDB Entry DOI: 10.7270/Q2TM7B59
More data for this
Ligand-Target Pair