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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 263.2
BDBM10220
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 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
Caspase-8


(Homo sapiens (Human))
BDBM10220
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-...)
Show SMILES OC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C12H9NO4S/c14-12(15)7-6-18-11(13-7)10-5-16-8-3-1-2-4-9(8)17-10/h1-4,6,10H,5H2,(H,14,15)
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MMDB

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Article
PubMed
n/an/a 7.50E+4n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10220
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-...)
Show SMILES OC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C12H9NO4S/c14-12(15)7-6-18-11(13-7)10-5-16-8-3-1-2-4-9(8)17-10/h1-4,6,10H,5H2,(H,14,15)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.70E+5n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10220
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-...)
Show SMILES OC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C12H9NO4S/c14-12(15)7-6-18-11(13-7)10-5-16-8-3-1-2-4-9(8)17-10/h1-4,6,10H,5H2,(H,14,15)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>2.00E+5n/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair