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BDBM50042420 3-{4-Methyl-2-[4-methyl-2-(toluene-4-sulfonylamino)-pentanoylamino]-pentanoylamino}-2-oxo-pentanoic acid ethyl ester::CHEMBL117706::CHEMBL3142935

SMILES: CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1

InChI Key: InChIKey=AWPCEFCYGSDQEV-UHFFFAOYSA-N

Data: 3 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50042420   
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))
BDBM50042420
PNG
(3-{4-Methyl-2-[4-methyl-2-(toluene-4-sulfonylamino...)
Show SMILES CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C26H41N3O7S/c1-8-20(23(30)26(33)36-9-2)27-24(31)21(14-16(3)4)28-25(32)22(15-17(5)6)29-37(34,35)19-12-10-18(7)11-13-19/h10-13,16-17,20-22,29H,8-9,14-15H2,1-7H3,(H,27,31)(H,28,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
260n/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))
BDBM50042420
PNG
(3-{4-Methyl-2-[4-methyl-2-(toluene-4-sulfonylamino...)
Show SMILES CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C26H41N3O7S/c1-8-20(23(30)26(33)36-9-2)27-24(31)21(14-16(3)4)28-25(32)22(15-17(5)6)29-37(34,35)19-12-10-18(7)11-13-19/h10-13,16-17,20-22,29H,8-9,14-15H2,1-7H3,(H,27,31)(H,28,32)
PDB

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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
PubMed
3.30E+4n/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))
BDBM50042420
PNG
(3-{4-Methyl-2-[4-methyl-2-(toluene-4-sulfonylamino...)
Show SMILES CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C26H41N3O7S/c1-8-20(23(30)26(33)36-9-2)27-24(31)21(14-16(3)4)28-25(32)22(15-17(5)6)29-37(34,35)19-12-10-18(7)11-13-19/h10-13,16-17,20-22,29H,8-9,14-15H2,1-7H3,(H,27,31)(H,28,32)
PDB
MMDB

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UniProtKB/SwissProt

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DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
6.90E+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