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BDBM50042412 CHEMBL420872::[1-(1-Benzyl-2-ethylcarbamoyl-2-oxo-ethylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester

SMILES: CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1

InChI Key: InChIKey=WJDCRUSBRSNMME-UHFFFAOYSA-N

Data: 7 KI

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50042412   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042412
PNG
(CHEMBL420872 | [1-(1-Benzyl-2-ethylcarbamoyl-2-oxo...)
Show SMILES CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-27-25(32)23(30)21(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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Article
PubMed
0.0390n/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)

More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50042412
PNG
(CHEMBL420872 | [1-(1-Benzyl-2-ethylcarbamoyl-2-oxo...)
Show SMILES CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-27-25(32)23(30)21(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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PubMed
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)

More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50042412
PNG
(CHEMBL420872 | [1-(1-Benzyl-2-ethylcarbamoyl-2-oxo...)
Show SMILES CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-27-25(32)23(30)21(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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6n/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)

More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042412
PNG
(CHEMBL420872 | [1-(1-Benzyl-2-ethylcarbamoyl-2-oxo...)
Show SMILES CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-27-25(32)23(30)21(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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39n/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 2 at pH 8.0


Citation and Details
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens-Homo sapiens (Human))
BDBM50042412
PNG
(CHEMBL420872 | [1-(1-Benzyl-2-ethylcarbamoyl-2-oxo...)
Show SMILES CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-27-25(32)23(30)21(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.


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin B


(Bos taurus (bovine))
BDBM50042412
PNG
(CHEMBL420872 | [1-(1-Benzyl-2-ethylcarbamoyl-2-oxo...)
Show SMILES CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-27-25(32)23(30)21(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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6.00E+3n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50042412
PNG
(CHEMBL420872 | [1-(1-Benzyl-2-ethylcarbamoyl-2-oxo...)
Show SMILES CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-4-27-25(32)23(30)21(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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4.50E+4n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair