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BDBM50053803 CHEMBL134121::{1-[1-(2-Hydroxy-ethylaminooxalyl)-propylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester

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

InChI Key: InChIKey=LBWUIVAFNQOLOB-UHFFFAOYSA-N

Data: 3 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50053803   
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))
BDBM50053803
PNG
(CHEMBL134121 | {1-[1-(2-Hydroxy-ethylaminooxalyl)-...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCO
Show InChI InChI=1S/C21H31N3O6/c1-4-16(18(26)20(28)22-10-11-25)23-19(27)17(12-14(2)3)24-21(29)30-13-15-8-6-5-7-9-15/h5-9,14,16-17,25H,4,10-13H2,1-3H3,(H,22,28)(H,23,27)(H,24,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.0780n/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))
BDBM50053803
PNG
(CHEMBL134121 | {1-[1-(2-Hydroxy-ethylaminooxalyl)-...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCO
Show InChI InChI=1S/C21H31N3O6/c1-4-16(18(26)20(28)22-10-11-25)23-19(27)17(12-14(2)3)24-21(29)30-13-15-8-6-5-7-9-15/h5-9,14,16-17,25H,4,10-13H2,1-3H3,(H,22,28)(H,23,27)(H,24,29)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.800n/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))
BDBM50053803
PNG
(CHEMBL134121 | {1-[1-(2-Hydroxy-ethylaminooxalyl)-...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCO
Show InChI InChI=1S/C21H31N3O6/c1-4-16(18(26)20(28)22-10-11-25)23-19(27)17(12-14(2)3)24-21(29)30-13-15-8-6-5-7-9-15/h5-9,14,16-17,25H,4,10-13H2,1-3H3,(H,22,28)(H,23,27)(H,24,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
4.5n/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