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BDBM50042411 CHEMBL331850::[1-(1-Benzyl-2-oxo-2-phenethylcarbamoyl-ethylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester

SMILES: CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1

InChI Key: InChIKey=BQWHGKILBWBBEZ-UHFFFAOYSA-N

Data: 7 KI

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

Found 7 hits for monomerid = 50042411   
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))
BDBM50042411
PNG
(CHEMBL331850 | [1-(1-Benzyl-2-oxo-2-phenethylcarba...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(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)
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Article
PubMed
0.0240n/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))
BDBM50042411
PNG
(CHEMBL331850 | [1-(1-Benzyl-2-oxo-2-phenethylcarba...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(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)
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PubMed
0.0520n/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)
BDBM50042411
PNG
(CHEMBL331850 | [1-(1-Benzyl-2-oxo-2-phenethylcarba...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(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)
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9.30n/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 Cathepsin B


J Med Chem 39: 4089-98 (1996)

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


(Homo sapiens (Human))
BDBM50042411
PNG
(CHEMBL331850 | [1-(1-Benzyl-2-oxo-2-phenethylcarba...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(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)
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24n/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))
BDBM50042411
PNG
(CHEMBL331850 | [1-(1-Benzyl-2-oxo-2-phenethylcarba...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(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)
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52n/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))
BDBM50042411
PNG
(CHEMBL331850 | [1-(1-Benzyl-2-oxo-2-phenethylcarba...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(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)
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9.30E+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)
BDBM50042411
PNG
(CHEMBL331850 | [1-(1-Benzyl-2-oxo-2-phenethylcarba...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(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)
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1.00E+5n/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