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BDBM50053847 (1-{1-[2-(1H-Indol-3-yl)-ethylaminooxalyl]-propylcarbamoyl}-3-methyl-butyl)-carbamic acid benzyl ester::CHEMBL131540

SMILES: CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1c[nH]c2ccccc12

InChI Key: InChIKey=WNSZSZRXSNLYSL-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 = 50053847   
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
Cathepsin B


(Bos taurus (bovine))
BDBM50053847
PNG
((1-{1-[2-(1H-Indol-3-yl)-ethylaminooxalyl]-propylc...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C29H36N4O5/c1-4-23(26(34)28(36)30-15-14-21-17-31-24-13-9-8-12-22(21)24)32-27(35)25(16-19(2)3)33-29(37)38-18-20-10-6-5-7-11-20/h5-13,17,19,23,25,31H,4,14-16,18H2,1-3H3,(H,30,36)(H,32,35)(H,33,37)
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0310n/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))
BDBM50053847
PNG
((1-{1-[2-(1H-Indol-3-yl)-ethylaminooxalyl]-propylc...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C29H36N4O5/c1-4-23(26(34)28(36)30-15-14-21-17-31-24-13-9-8-12-22(21)24)32-27(35)25(16-19(2)3)33-29(37)38-18-20-10-6-5-7-11-20/h5-13,17,19,23,25,31H,4,14-16,18H2,1-3H3,(H,30,36)(H,32,35)(H,33,37)
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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
0.0500n/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))
BDBM50053847
PNG
((1-{1-[2-(1H-Indol-3-yl)-ethylaminooxalyl]-propylc...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C29H36N4O5/c1-4-23(26(34)28(36)30-15-14-21-17-31-24-13-9-8-12-22(21)24)32-27(35)25(16-19(2)3)33-29(37)38-18-20-10-6-5-7-11-20/h5-13,17,19,23,25,31H,4,14-16,18H2,1-3H3,(H,30,36)(H,32,35)(H,33,37)
PDB
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.300n/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