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BDBM50053839 CHEMBL339174::{1-[1-Benzyl-2-(2-hydroxy-2-pentafluorophenyl-ethylcarbamoyl)-2-oxo-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester

SMILES: CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1c(F)c(F)c(F)c(F)c1F

InChI Key: InChIKey=IAIIFNKYOCEUDZ-UHFFFAOYSA-N

Data: 3 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50053839   
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))
BDBM50053839
PNG
(CHEMBL339174 | {1-[1-Benzyl-2-(2-hydroxy-2-pentafl...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C32H32F5N3O6/c1-17(2)13-21(40-32(45)46-16-19-11-7-4-8-12-19)30(43)39-20(14-18-9-5-3-6-10-18)29(42)31(44)38-15-22(41)23-24(33)26(35)28(37)27(36)25(23)34/h3-12,17,20-22,41H,13-16H2,1-2H3,(H,38,44)(H,39,43)(H,40,45)
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PC sid
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0.210n/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))
BDBM50053839
PNG
(CHEMBL339174 | {1-[1-Benzyl-2-(2-hydroxy-2-pentafl...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C32H32F5N3O6/c1-17(2)13-21(40-32(45)46-16-19-11-7-4-8-12-19)30(43)39-20(14-18-9-5-3-6-10-18)29(42)31(44)38-15-22(41)23-24(33)26(35)28(37)27(36)25(23)34/h3-12,17,20-22,41H,13-16H2,1-2H3,(H,38,44)(H,39,43)(H,40,45)
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0.350n/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))
BDBM50053839
PNG
(CHEMBL339174 | {1-[1-Benzyl-2-(2-hydroxy-2-pentafl...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C32H32F5N3O6/c1-17(2)13-21(40-32(45)46-16-19-11-7-4-8-12-19)30(43)39-20(14-18-9-5-3-6-10-18)29(42)31(44)38-15-22(41)23-24(33)26(35)28(37)27(36)25(23)34/h3-12,17,20-22,41H,13-16H2,1-2H3,(H,38,44)(H,39,43)(H,40,45)
PDB
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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
0.700n/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