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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 279.3
BDBM50284797
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Wt: 279.3
BDBM50306886
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 13 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
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50284797
PNG
(7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxo...)
Show SMILES CN1CCc2cc3OCOc3c3-c4ccccc4CC1c23
Show InChI InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
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PubMed
83n/an/an/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Displacement of [3H]-raclopride from D2 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting


Bioorg Med Chem Lett 23: 4824-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.078
BindingDB Entry DOI: 10.7270/Q2BK1G9S
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50284797
PNG
(7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxo...)
Show SMILES CN1CCc2cc3OCOc3c3-c4ccccc4CC1c23
Show InChI InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
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84n/an/an/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Displacement of [3H]-raclopride from D2 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting


Bioorg Med Chem Lett 23: 4824-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.078
BindingDB Entry DOI: 10.7270/Q2BK1G9S
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
BDBM50284797
PNG
(7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxo...)
Show SMILES CN1CCc2cc3OCOc3c3-c4ccccc4CC1c23
Show InChI InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
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324n/an/an/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH23390 from D1 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting


Bioorg Med Chem Lett 23: 4824-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.078
BindingDB Entry DOI: 10.7270/Q2BK1G9S
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
BDBM50284797
PNG
(7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxo...)
Show SMILES CN1CCc2cc3OCOc3c3-c4ccccc4CC1c23
Show InChI InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
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324n/an/an/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH23390 from D1 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting


Bioorg Med Chem Lett 23: 4824-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.078
BindingDB Entry DOI: 10.7270/Q2BK1G9S
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (Human))
BDBM50284797
PNG
(7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxo...)
Show SMILES CN1CCc2cc3OCOc3c3-c4ccccc4CC1c23
Show InChI InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
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PCBioAssay
n/an/a 2.73E+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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q25M647F
More data for this
Ligand-Target Pair
Methyl-CpG-binding domain protein 2


(Homo sapiens (Human))
BDBM50284797
PNG
(7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxo...)
Show SMILES CN1CCc2cc3OCOc3c3-c4ccccc4CC1c23
Show InChI InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
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n/an/a 4.70E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q20K2778
More data for this
Ligand-Target Pair
Apoptotic protease-activating factor 1


(Homo sapiens (Human))
BDBM50284797
PNG
(7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxo...)
Show SMILES CN1CCc2cc3OCOc3c3-c4ccccc4CC1c23
Show InChI InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
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n/an/a 1.02E+4n/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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2JS9NZB
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50284797
PNG
(7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxo...)
Show SMILES CN1CCc2cc3OCOc3c3-c4ccccc4CC1c23
Show InChI InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
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n/an/a 1.50E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50306886
PNG
(CHEMBL602275 | Roemerine-HBr)
Show SMILES CN1CCc2cc3OCOc3c3-c4ccccc4C[C@@H]1c23 |r|
Show InChI InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Apoptotic protease-activating factor 1


(Homo sapiens (Human))
BDBM50284797
PNG
(7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxo...)
Show SMILES CN1CCc2cc3OCOc3c3-c4ccccc4CC1c23
Show InChI InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
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n/an/a>1.00E+5n/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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2F18X8S
More data for this
Ligand-Target Pair
Protein tyrosine phosphatase receptor type C-associated protein


(Homo sapiens (Human))
BDBM50284797
PNG
(7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxo...)
Show SMILES CN1CCc2cc3OCOc3c3-c4ccccc4CC1c23
Show InChI InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
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n/an/a 1.07E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant CD45 protein tyrosine phosphatase


Bioorg Med Chem Lett 5: 1519-1522 (1995)


Article DOI: 10.1016/0960-894X(95)00250-W
BindingDB Entry DOI: 10.7270/Q2V69K2S
More data for this
Ligand-Target Pair
POsterior Segregation


(Caenorhabditis elegans)
BDBM50284797
PNG
(7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxo...)
Show SMILES CN1CCc2cc3OCOc3c3-c4ccccc4CC1c23
Show InChI InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
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n/an/an/an/a 1.68E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Broad Institute: MLPCN maternal gene expression Project ID: 2024 Keywords: Zinc finger, C. elegans, maternal gene expression, RNA-protein interac...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q28G8J4C
More data for this
Ligand-Target Pair
Zinc finger protein mex-5


(Caenorhabditis elegans)
BDBM50284797
PNG
(7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxo...)
Show SMILES CN1CCc2cc3OCOc3c3-c4ccccc4CC1c23
Show InChI InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
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n/an/an/an/a 2.15E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Broad Institute: MLPCN maternal gene expression Project ID: 2024 Keywords: Zinc finger, C. elegans, maternal gene expression, RNA-protein interac...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2D798VP
More data for this
Ligand-Target Pair