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Compile Data Set for Download or QSAR

Found 7 hits of ki for monomerid = 50042427   
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
Calpain1/2


(Homo sapiens (Human))
BDBM50042427
PNG
(CHEMBL118025 | [1-(1-Benzylaminooxalyl-propylcarba...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-21(23(30)25(32)27-16-19-11-7-5-8-12-19)28-24(31)22(15-18(2)3)29-26(33)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
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0.200n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of the cysteine protease human Calpain 1


J Med Chem 39: 4089-98 (1996)


Article DOI: 10.1021/jm950541c
BindingDB Entry DOI: 10.7270/Q2TX3DGR
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042427
PNG
(CHEMBL118025 | [1-(1-Benzylaminooxalyl-propylcarba...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-21(23(30)25(32)27-16-19-11-7-5-8-12-19)28-24(31)22(15-18(2)3)29-26(33)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
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0.350n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Cysteine protease Calpain 2


J Med Chem 39: 4089-98 (1996)


Article DOI: 10.1021/jm950541c
BindingDB Entry DOI: 10.7270/Q2TX3DGR
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50042427
PNG
(CHEMBL118025 | [1-(1-Benzylaminooxalyl-propylcarba...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-21(23(30)25(32)27-16-19-11-7-5-8-12-19)28-24(31)22(15-18(2)3)29-26(33)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
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2n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


J Med Chem 39: 4089-98 (1996)


Article DOI: 10.1021/jm950541c
BindingDB Entry DOI: 10.7270/Q2TX3DGR
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042427
PNG
(CHEMBL118025 | [1-(1-Benzylaminooxalyl-propylcarba...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-21(23(30)25(32)27-16-19-11-7-5-8-12-19)28-24(31)22(15-18(2)3)29-26(33)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
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22n/an/an/an/an/an/a8.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0


J Med Chem 36: 3472-80 (1993)


BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50042427
PNG
(CHEMBL118025 | [1-(1-Benzylaminooxalyl-propylcarba...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-21(23(30)25(32)27-16-19-11-7-5-8-12-19)28-24(31)22(15-18(2)3)29-26(33)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
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200n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0.


J Med Chem 36: 3472-80 (1993)


BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Cathepsin B


(Bos taurus (bovine))
BDBM50042427
PNG
(CHEMBL118025 | [1-(1-Benzylaminooxalyl-propylcarba...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-21(23(30)25(32)27-16-19-11-7-5-8-12-19)28-24(31)22(15-18(2)3)29-26(33)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
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1.30E+3n/an/an/an/an/an/a5.2n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of alpha-keto esters towards cathepsin B at pH 5.2


J Med Chem 36: 3472-80 (1993)


BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Papain


(Carica papaya)
BDBM50042427
PNG
(CHEMBL118025 | [1-(1-Benzylaminooxalyl-propylcarba...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-21(23(30)25(32)27-16-19-11-7-5-8-12-19)28-24(31)22(15-18(2)3)29-26(33)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
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3.80E+4n/an/an/an/an/an/a6.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-ketoesters towards papain at pH 6.0


J Med Chem 36: 3472-80 (1993)


BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair