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BDBM50042428 CHEMBL116863::[3-Methyl-1-(1-propylaminooxalyl-propylcarbamoyl)-butyl]-carbamic acid benzyl ester

SMILES: CCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1

InChI Key: InChIKey=VAHBSYHWRRVRNN-UHFFFAOYSA-N

Data: 4 KI

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50042428   
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))
BDBM50042428
PNG
(CHEMBL116863 | [3-Methyl-1-(1-propylaminooxalyl-pr...)
Show SMILES CCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C22H33N3O5/c1-5-12-23-21(28)19(26)17(6-2)24-20(27)18(13-15(3)4)25-22(29)30-14-16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)
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UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.25n/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


(Bos taurus (bovine))
BDBM50042428
PNG
(CHEMBL116863 | [3-Methyl-1-(1-propylaminooxalyl-pr...)
Show SMILES CCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C22H33N3O5/c1-5-12-23-21(28)19(26)17(6-2)24-20(27)18(13-15(3)4)25-22(29)30-14-16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)
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8n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of bovine 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))
BDBM50042428
PNG
(CHEMBL116863 | [3-Methyl-1-(1-propylaminooxalyl-pr...)
Show SMILES CCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C22H33N3O5/c1-5-12-23-21(28)19(26)17(6-2)24-20(27)18(13-15(3)4)25-22(29)30-14-16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)
PDB
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KEGG

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antibodypedia
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PC cid
PC sid
UniChem
PubMed
250n/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
Cathepsin B


(Bos taurus (bovine))
BDBM50042428
PNG
(CHEMBL116863 | [3-Methyl-1-(1-propylaminooxalyl-pr...)
Show SMILES CCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C22H33N3O5/c1-5-12-23-21(28)19(26)17(6-2)24-20(27)18(13-15(3)4)25-22(29)30-14-16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3,(H,23,28)(H,24,27)(H,25,29)
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8.00E+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