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Compile Data Set for Download or QSAR
maximum 50k data
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
(change energy unit to
kcal/mol
)
Found
29
hits in this display
Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
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Affinity Data
Ki: 0.230nM ΔG°: -55.0kJ/mole
pH: 7.5 T: 2°C
Assay Description:
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...
More data for this Ligand-Target Pair
Target Info
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Target
Caspase-1
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
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Affinity Data
Ki: 18nM ΔG°: -44.2kJ/mole
pH: 7.5 T: 2°C
Assay Description:
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...
More data for this Ligand-Target Pair
Target Info
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Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
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Copy InChI
Affinity Data
Ki: 77nM
Assay Description:
Enzyme activities with or without inhibitors were measured using a fluorescence assay. The formation of the cleavage product AFC was monitored for 90...
More data for this Ligand-Target Pair
Target Info
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Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
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Affinity Data
IC50: 0.200nM
Assay Description:
Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substra...
More data for this Ligand-Target Pair
Target Info
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Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
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Copy InChI
Affinity Data
IC50: 1.60nM
Assay Description:
Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release
More data for this Ligand-Target Pair
Target Info
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Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
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Copy InChI
Affinity Data
IC50: 1.70nM
Assay Description:
Inhibition of His-tagged human recombinant caspase 3 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AM...
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
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Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
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Affinity Data
IC50: 2.20nM
Assay Description:
Inhibition of human caspase 3 by fluorometric assay
More data for this Ligand-Target Pair
Target Info
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Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
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Copy InChI
Affinity Data
IC50: 2.20nM
Assay Description:
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
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KEGG
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Target
Caspase-7
(Homo sapiens (Human))
Washington University
Curated by
ChEMBL
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
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Affinity Data
IC50: 2.90nM
Assay Description:
Inhibition of caspase 7 by fluorometric assay
More data for this Ligand-Target Pair
Target Info
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3D Structure (crystal)
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Target
Caspase-7
(Homo sapiens (Human))
Washington University
Curated by
ChEMBL
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
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Copy InChI
Affinity Data
IC50: 2.95nM
Assay Description:
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
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KEGG
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3D Structure (crystal)
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Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 3.10nM
pH: 7.5 T: 2°C
Assay Description:
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
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KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
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Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 3.80nM
pH: 7.4 T: 2°C
Assay Description:
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
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KEGG
UniProtKB/SwissProt
B.MOAD
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Target
Caspase-7
(Homo sapiens (Human))
Washington University
Curated by
ChEMBL
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
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Copy InChI
Affinity Data
IC50: 8.5nM
Assay Description:
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
NCI pathway
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KEGG
UniProtKB/SwissProt
B.MOAD
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PDB
3D Structure (crystal)
Copy BDB DOI
Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 21nM
pH: 7.5 T: 2°C
Assay Description:
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
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KEGG
UniProtKB/SwissProt
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Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 27nM
pH: 7.0 T: 2°C
Assay Description:
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
Ligand Info
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ChEBI
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In Depth
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Article
PubMed
Copy BDB DOI
Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 27nM
Assay Description:
Inhibition of caspase-3 (unknown origin)
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
Ligand Info
Purchase
ChEBI
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In Depth
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PubMed
Copy BDB DOI
Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 27nM
pH: 7.0 T: 2°C
Assay Description:
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
Ligand Info
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ChEBI
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In Depth
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Article
PubMed
Copy BDB DOI
Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 43.9nM
pH: 7.0 T: 2°C
Assay Description:
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
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KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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Copy BDB DOI
Target
Caspase-7
(Homo sapiens (Human))
Washington University
Curated by
ChEMBL
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 59.1nM
Assay Description:
Inhibition of human recombinant caspase 7 assessed as fluorescent 7-amido-4-methylcoumarin release
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
NCI pathway
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KEGG
UniProtKB/SwissProt
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ChEBI
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PDB
3D Structure (crystal)
Copy BDB DOI
Target
Caspase-7
(Homo sapiens (Human))
Washington University
Curated by
ChEMBL
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 60nM
Assay Description:
Inhibition of His-tagged human recombinant caspase 7 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AM...
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
Ligand Info
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ChEBI
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In Depth
Details
Article
PubMed
PDB
3D Structure (crystal)
Copy BDB DOI
Target
Caspase-3
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 76nM
Assay Description:
Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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ChEBI
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In Depth
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Article
PubMed
Copy BDB DOI
Target
Caspase-7
(Homo sapiens (Human))
Washington University
Curated by
ChEMBL
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 87nM
Assay Description:
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
Ligand Info
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ChEBI
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PDB
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In Depth
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Article
PubMed
PDB
3D Structure (crystal)
Copy BDB DOI
Target
Caspase-7
(Homo sapiens (Human))
Washington University
Curated by
ChEMBL
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 87nM
Assay Description:
Inhibition of caspase-7 (unknown origin)
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
Ligand Info
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ChEBI
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PubMed
PDB
3D Structure (crystal)
Copy BDB DOI
Target
Caspase-8
(Homo sapiens (Human))
TBA
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
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Affinity Data
IC50: 130nM
Assay Description:
Inhibition of caspase-8 (unknown origin)
More data for this Ligand-Target Pair
Target Info
PDB
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KEGG
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Target
Caspase-8
(Homo sapiens (Human))
TBA
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 130nM
Assay Description:
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
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Target
Caspase-7
(Homo sapiens (Human))
Washington University
Curated by
ChEMBL
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 155nM
Assay Description:
Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
NCI pathway
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KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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ChEBI
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PDB
3D Structure (crystal)
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Target
Caspase-1
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
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Affinity Data
IC50: 190nM
Assay Description:
Inhibition of caspase-1 (unknown origin)
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
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KEGG
UniProtKB/SwissProt
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DrugBank
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Target
Caspase-1
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Copy SMILES
Copy InChI
Affinity Data
IC50: 190nM
Assay Description:
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...
More data for this Ligand-Target Pair
Target Info
PDB
MMDB
NCI pathway
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KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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Target
Caspase-1
(Homo sapiens (Human))
Merck Research Laboratories
Ligand
BDBM10246
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
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Affinity Data
IC50: 7.00E+4nM
Assay Description:
Amidolytic activity of THP.1 cell lysate against IL-1 beta converting enzyme using C1-Asp-AMC as a substrate
Checked by Author
More data for this Ligand-Target Pair
Target Info
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