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BDBM50053806 CHEMBL129831::{1-[1-(2-Hydroxy-2-pentafluorophenyl-ethylaminooxalyl)-propylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester

SMILES: CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1c(F)c(F)c(F)c(F)c1F

InChI Key: InChIKey=WYYJIPJWAOEKRW-UHFFFAOYSA-N

Data: 3 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50053806   
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
Calpain1/2


(Homo sapiens (Human))
BDBM50053806
PNG
(CHEMBL129831 | {1-[1-(2-Hydroxy-2-pentafluoropheny...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C27H30F5N3O6/c1-4-15(24(37)26(39)33-11-17(36)18-19(28)21(30)23(32)22(31)20(18)29)34-25(38)16(10-13(2)3)35-27(40)41-12-14-8-6-5-7-9-14/h5-9,13,15-17,36H,4,10-12H2,1-3H3,(H,33,39)(H,34,38)(H,35,40)
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PC cid
PC sid
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Article
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0.0500n/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


(Bos taurus (bovine))
BDBM50053806
PNG
(CHEMBL129831 | {1-[1-(2-Hydroxy-2-pentafluoropheny...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C27H30F5N3O6/c1-4-15(24(37)26(39)33-11-17(36)18-19(28)21(30)23(32)22(31)20(18)29)34-25(38)16(10-13(2)3)35-27(40)41-12-14-8-6-5-7-9-14/h5-9,13,15-17,36H,4,10-12H2,1-3H3,(H,33,39)(H,34,38)(H,35,40)
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PubMed
0.150n/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))
BDBM50053806
PNG
(CHEMBL129831 | {1-[1-(2-Hydroxy-2-pentafluoropheny...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C27H30F5N3O6/c1-4-15(24(37)26(39)33-11-17(36)18-19(28)21(30)23(32)22(31)20(18)29)34-25(38)16(10-13(2)3)35-27(40)41-12-14-8-6-5-7-9-14/h5-9,13,15-17,36H,4,10-12H2,1-3H3,(H,33,39)(H,34,38)(H,35,40)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.200n/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