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Compile Data Set for Download or QSAR

Found 15 hits of ic50 for monomerid = 50084655   
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
Cathepsin K


(Homo sapiens (Human))
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibiory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 275-8 (2003)


BindingDB Entry DOI: 10.7270/Q2GM86PN
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity against human cathepsin K


Bioorg Med Chem Lett 14: 719-22 (2004)


BindingDB Entry DOI: 10.7270/Q2QV3KX1
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity evaluated against recombinant human calpain 1


Bioorg Med Chem Lett 7: 539-544 (1997)


Article DOI: 10.1016/S0960-894X(97)00063-2
BindingDB Entry DOI: 10.7270/Q2W37WBM
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against Calpain 1 in platelets.


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis


Eur J Med Chem 157: 946-959 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 72n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.06.008
BindingDB Entry DOI: 10.7270/Q2736VMH
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 297n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescenc...


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.06.008
BindingDB Entry DOI: 10.7270/Q2736VMH
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory activity against calpain.


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 2.43E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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PubMed
n/an/a 4.81E+3n/an/an/an/an/an/a



A*STAR



Assay Description
The assays are from references cited in this article.


Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



A*STAR



Assay Description
SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl...


Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 1.07E+4n/an/an/an/an/an/a



A*STAR



Assay Description
The assays are from references cited in this article.


Bioorg Med Chem Lett 48: 128263 (2021)


Article DOI: 10.1016/j.bmcl.2021.128263
BindingDB Entry DOI: 10.7270/Q27084H6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 1.07E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115860
BindingDB Entry DOI: 10.7270/Q2154N01
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a 1.07E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2020.115860
BindingDB Entry DOI: 10.7270/Q2154N01
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated fo...


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.06.008
BindingDB Entry DOI: 10.7270/Q2736VMH
More data for this
Ligand-Target Pair