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BDBM50042424 3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-2-oxo-heptanoic acid ethyl ester::CHEMBL116358

SMILES: CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC

InChI Key: InChIKey=YKHIXAGPCBUIAJ-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50042424   
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))
BDBM50042424
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
Show InChI InChI=1S/C23H34N2O6/c1-5-7-13-18(20(26)22(28)30-6-2)24-21(27)19(14-16(3)4)25-23(29)31-15-17-11-9-8-10-12-17/h8-12,16,18-19H,5-7,13-15H2,1-4H3,(H,24,27)(H,25,29)
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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
180n/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))
BDBM50042424
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
Show InChI InChI=1S/C23H34N2O6/c1-5-7-13-18(20(26)22(28)30-6-2)24-21(27)19(14-16(3)4)25-23(29)31-15-17-11-9-8-10-12-17/h8-12,16,18-19H,5-7,13-15H2,1-4H3,(H,24,27)(H,25,29)
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PC sid
UniChem
PubMed
7.00E+3n/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))
BDBM50042424
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
Show InChI InChI=1S/C23H34N2O6/c1-5-7-13-18(20(26)22(28)30-6-2)24-21(27)19(14-16(3)4)25-23(29)31-15-17-11-9-8-10-12-17/h8-12,16,18-19H,5-7,13-15H2,1-4H3,(H,24,27)(H,25,29)
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2.00E+4n/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
3D
3D Structure (docked)
Papain


(Carica papaya)
BDBM50042424
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
Show InChI InChI=1S/C23H34N2O6/c1-5-7-13-18(20(26)22(28)30-6-2)24-21(27)19(14-16(3)4)25-23(29)31-15-17-11-9-8-10-12-17/h8-12,16,18-19H,5-7,13-15H2,1-4H3,(H,24,27)(H,25,29)
PDB
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PubMed
1.90E+5n/an/an/an/an/an/a6.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-ketoesters towards papain at pH 6.0


J Med Chem 36: 3472-80 (1993)


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