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BDBM50053859 CHEMBL133106::{1-[1-(5-Hydroxy-pentylaminooxalyl)-propylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester

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

InChI Key: InChIKey=OWMWWYSNZALAER-UHFFFAOYSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50053859   
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))
BDBM50053859
PNG
(CHEMBL133106 | {1-[1-(5-Hydroxy-pentylaminooxalyl)...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCCCO
Show InChI InChI=1S/C24H37N3O6/c1-4-19(21(29)23(31)25-13-9-6-10-14-28)26-22(30)20(15-17(2)3)27-24(32)33-16-18-11-7-5-8-12-18/h5,7-8,11-12,17,19-20,28H,4,6,9-10,13-16H2,1-3H3,(H,25,31)(H,26,30)(H,27,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0510n/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 and K)


(Homo sapiens (Human))
BDBM50053859
PNG
(CHEMBL133106 | {1-[1-(5-Hydroxy-pentylaminooxalyl)...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCCCO
Show InChI InChI=1S/C24H37N3O6/c1-4-19(21(29)23(31)25-13-9-6-10-14-28)26-22(30)20(15-17(2)3)27-24(32)33-16-18-11-7-5-8-12-18/h5,7-8,11-12,17,19-20,28H,4,6,9-10,13-16H2,1-3H3,(H,25,31)(H,26,30)(H,27,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.280n/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
Calpain1/2


(Homo sapiens (Human))
BDBM50053859
PNG
(CHEMBL133106 | {1-[1-(5-Hydroxy-pentylaminooxalyl)...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCCCO
Show InChI InChI=1S/C24H37N3O6/c1-4-19(21(29)23(31)25-13-9-6-10-14-28)26-22(30)20(15-17(2)3)27-24(32)33-16-18-11-7-5-8-12-18/h5,7-8,11-12,17,19-20,28H,4,6,9-10,13-16H2,1-3H3,(H,25,31)(H,26,30)(H,27,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.5n/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