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BDBM50042422 CHEMBL117888::{1-[1-(Cyclohexylmethyl-aminooxalyl)-propylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester

SMILES: CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1CCCCC1

InChI Key: InChIKey=YXADZLOTFPFSML-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 = 50042422   
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))
BDBM50042422
PNG
(CHEMBL117888 | {1-[1-(Cyclohexylmethyl-aminooxalyl...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C26H39N3O5/c1-4-21(23(30)25(32)27-16-19-11-7-5-8-12-19)28-24(31)22(15-18(2)3)29-26(33)34-17-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-22H,4-5,7-8,11-12,15-17H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0440n/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))
BDBM50042422
PNG
(CHEMBL117888 | {1-[1-(Cyclohexylmethyl-aminooxalyl...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C26H39N3O5/c1-4-21(23(30)25(32)27-16-19-11-7-5-8-12-19)28-24(31)22(15-18(2)3)29-26(33)34-17-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-22H,4-5,7-8,11-12,15-17H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
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PC sid
UniChem
Article
PubMed
0.680n/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
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042422
PNG
(CHEMBL117888 | {1-[1-(Cyclohexylmethyl-aminooxalyl...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C26H39N3O5/c1-4-21(23(30)25(32)27-16-19-11-7-5-8-12-19)28-24(31)22(15-18(2)3)29-26(33)34-17-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-22H,4-5,7-8,11-12,15-17H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
PDB
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KEGG

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B.MOAD
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PC cid
PC sid
UniChem
PubMed
44n/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))
BDBM50042422
PNG
(CHEMBL117888 | {1-[1-(Cyclohexylmethyl-aminooxalyl...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C26H39N3O5/c1-4-21(23(30)25(32)27-16-19-11-7-5-8-12-19)28-24(31)22(15-18(2)3)29-26(33)34-17-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-22H,4-5,7-8,11-12,15-17H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
PDB

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680n/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