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BDBM50053815 CHEMBL134142::{3-Methyl-1-[1-(pyridin-4-ylmethyl)-aminooxalyl]-propylcarbamoyl}-butyl)-carbamic acid benzyl ester

SMILES: CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccncc1

InChI Key: InChIKey=OVROCRRDOHIOQB-UHFFFAOYSA-N

Data: 3 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50053815   
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))
BDBM50053815
PNG
(CHEMBL134142 | {3-Methyl-1-[1-(pyridin-4-ylmethyl)...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccncc1
Show InChI InChI=1S/C25H32N4O5/c1-4-20(22(30)24(32)27-15-18-10-12-26-13-11-18)28-23(31)21(14-17(2)3)29-25(33)34-16-19-8-6-5-7-9-19/h5-13,17,20-21H,4,14-16H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.110n/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
Calpain1/2


(Homo sapiens (Human))
BDBM50053815
PNG
(CHEMBL134142 | {3-Methyl-1-[1-(pyridin-4-ylmethyl)...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccncc1
Show InChI InChI=1S/C25H32N4O5/c1-4-20(22(30)24(32)27-15-18-10-12-26-13-11-18)28-23(31)21(14-17(2)3)29-25(33)34-16-19-8-6-5-7-9-19/h5-13,17,20-21H,4,14-16H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
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PC sid
UniChem
Article
PubMed
1.10n/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
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50053815
PNG
(CHEMBL134142 | {3-Methyl-1-[1-(pyridin-4-ylmethyl)...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccncc1
Show InChI InChI=1S/C25H32N4O5/c1-4-20(22(30)24(32)27-15-18-10-12-26-13-11-18)28-23(31)21(14-17(2)3)29-25(33)34-16-19-8-6-5-7-9-19/h5-13,17,20-21H,4,14-16H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
PDB
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antibodypedia
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PC sid
UniChem
Article
PubMed
6.40n/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