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BDBM50042393 CHEMBL432443::[1-(1-Benzyl-2-butylcarbamoyl-2-oxo-ethylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester

SMILES: CCCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1

InChI Key: InChIKey=VLHHFIURJMMQSU-UHFFFAOYSA-N

Data: 3 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50042393   
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))
BDBM50042393
PNG
(CHEMBL432443 | [1-(1-Benzyl-2-butylcarbamoyl-2-oxo...)
Show SMILES CCCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H37N3O5/c1-4-5-16-29-27(34)25(32)23(18-21-12-8-6-9-13-21)30-26(33)24(17-20(2)3)31-28(35)36-19-22-14-10-7-11-15-22/h6-15,20,23-24H,4-5,16-19H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
28n/an/an/an/an/an/a8.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0


J Med Chem 36: 3472-80 (1993)


BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50042393
PNG
(CHEMBL432443 | [1-(1-Benzyl-2-butylcarbamoyl-2-oxo...)
Show SMILES CCCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H37N3O5/c1-4-5-16-29-27(34)25(32)23(18-21-12-8-6-9-13-21)30-26(33)24(17-20(2)3)31-28(35)36-19-22-14-10-7-11-15-22/h6-15,20,23-24H,4-5,16-19H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)
PDB

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UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
500n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0.


J Med Chem 36: 3472-80 (1993)


BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Cathepsin B


(Bos taurus (bovine))
BDBM50042393
PNG
(CHEMBL432443 | [1-(1-Benzyl-2-butylcarbamoyl-2-oxo...)
Show SMILES CCCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H37N3O5/c1-4-5-16-29-27(34)25(32)23(18-21-12-8-6-9-13-21)30-26(33)24(17-20(2)3)31-28(35)36-19-22-14-10-7-11-15-22/h6-15,20,23-24H,4-5,16-19H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)
PDB
MMDB

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UniProtKB/SwissProt

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem
PubMed
3.00E+3n/an/an/an/an/an/a5.2n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of alpha-keto esters towards cathepsin B at pH 5.2


J Med Chem 36: 3472-80 (1993)


BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair