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PubMed code 11086714

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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
Calpain small subunit 1


(Sus scrofa)
BDBM50093805
PNG
(CHEMBL416281 | [(S)-1-((S)-1-Benzyl-2-oxo-2-phenet...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C32H37N3O5/c1-23(2)20-28(35-32(39)40-22-26-16-10-5-11-17-26)30(37)34-27(21-25-14-8-4-9-15-25)29(36)31(38)33-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t27-,28-/m0/s1
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70n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of Calpain 1 from porcine erythrocytes


Bioorg Med Chem Lett 10: 2497-500 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S4Z
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50093805
PNG
(CHEMBL416281 | [(S)-1-((S)-1-Benzyl-2-oxo-2-phenet...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C32H37N3O5/c1-23(2)20-28(35-32(39)40-22-26-16-10-5-11-17-26)30(37)34-27(21-25-14-8-4-9-15-25)29(36)31(38)33-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t27-,28-/m0/s1
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300n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of cathepsin B from human liver


Bioorg Med Chem Lett 10: 2497-500 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S4Z
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50093803
PNG
(CHEMBL316201 | [(1S,2S)-1-((S)-1-Benzyl-2-oxo-2-ph...)
Show SMILES CC(C)[C@@H]1C[C@@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C33H37N3O5/c1-23(2)27-21-33(27,36-32(40)41-22-26-16-10-5-11-17-26)31(39)35-28(20-25-14-8-4-9-15-25)29(37)30(38)34-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)/t27-,28-,33-/m0/s1
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750n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of Calpain 1 from porcine erythrocytes


Bioorg Med Chem Lett 10: 2497-500 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S4Z
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50093804
PNG
(CHEMBL84246 | [(1R,2R)-1-((S)-1-Benzyl-2-oxo-2-phe...)
Show SMILES CC(C)[C@H]1C[C@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C33H37N3O5/c1-23(2)27-21-33(27,36-32(40)41-22-26-16-10-5-11-17-26)31(39)35-28(20-25-14-8-4-9-15-25)29(37)30(38)34-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)/t27-,28+,33-/m1/s1
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1.26E+3n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of cathepsin B from human liver


Bioorg Med Chem Lett 10: 2497-500 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S4Z
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50093802
PNG
(CHEMBL82887 | [(1R,2S)-1-((S)-1-Benzyl-2-oxo-2-phe...)
Show SMILES CC(C)[C@@H]1C[C@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C33H37N3O5/c1-23(2)27-21-33(27,36-32(40)41-22-26-16-10-5-11-17-26)31(39)35-28(20-25-14-8-4-9-15-25)29(37)30(38)34-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)/t27-,28-,33+/m0/s1
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4.56E+3n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of cathepsin B from human liver


Bioorg Med Chem Lett 10: 2497-500 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S4Z
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50093806
PNG
(CHEMBL445563 | [(1S,2R)-1-((S)-1-Benzyl-2-oxo-2-ph...)
Show SMILES CC(C)[C@H]1C[C@@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C33H37N3O5/c1-23(2)27-21-33(27,36-32(40)41-22-26-16-10-5-11-17-26)31(39)35-28(20-25-14-8-4-9-15-25)29(37)30(38)34-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)/t27-,28+,33+/m1/s1
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5.05E+3n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of cathepsin B from human liver


Bioorg Med Chem Lett 10: 2497-500 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S4Z
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50093804
PNG
(CHEMBL84246 | [(1R,2R)-1-((S)-1-Benzyl-2-oxo-2-phe...)
Show SMILES CC(C)[C@H]1C[C@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C33H37N3O5/c1-23(2)27-21-33(27,36-32(40)41-22-26-16-10-5-11-17-26)31(39)35-28(20-25-14-8-4-9-15-25)29(37)30(38)34-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)/t27-,28+,33-/m1/s1
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6.15E+3n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of Calpain 1 from porcine erythrocytes


Bioorg Med Chem Lett 10: 2497-500 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S4Z
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50093803
PNG
(CHEMBL316201 | [(1S,2S)-1-((S)-1-Benzyl-2-oxo-2-ph...)
Show SMILES CC(C)[C@@H]1C[C@@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C33H37N3O5/c1-23(2)27-21-33(27,36-32(40)41-22-26-16-10-5-11-17-26)31(39)35-28(20-25-14-8-4-9-15-25)29(37)30(38)34-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)/t27-,28-,33-/m0/s1
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6.78E+3n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of cathepsin B from human liver


Bioorg Med Chem Lett 10: 2497-500 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S4Z
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50093806
PNG
(CHEMBL445563 | [(1S,2R)-1-((S)-1-Benzyl-2-oxo-2-ph...)
Show SMILES CC(C)[C@H]1C[C@@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C33H37N3O5/c1-23(2)27-21-33(27,36-32(40)41-22-26-16-10-5-11-17-26)31(39)35-28(20-25-14-8-4-9-15-25)29(37)30(38)34-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)/t27-,28+,33+/m1/s1
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1.11E+4n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of Calpain 1 from porcine erythrocytes


Bioorg Med Chem Lett 10: 2497-500 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S4Z
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)
BDBM50093802
PNG
(CHEMBL82887 | [(1R,2S)-1-((S)-1-Benzyl-2-oxo-2-phe...)
Show SMILES CC(C)[C@@H]1C[C@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C33H37N3O5/c1-23(2)27-21-33(27,36-32(40)41-22-26-16-10-5-11-17-26)31(39)35-28(20-25-14-8-4-9-15-25)29(37)30(38)34-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)/t27-,28-,33+/m0/s1
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4.00E+4n/an/an/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of Calpain 1 from porcine erythrocytes


Bioorg Med Chem Lett 10: 2497-500 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S4Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%