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BDBM50084684 CHEMBL333627::{3-Methyl-1-[1-(3-morpholin-4-yl-propylaminooxalyl)-propylcarbamoyl]-butyl}-carbamic acid benzyl ester

SMILES: CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1

InChI Key: InChIKey=TZVQRMYLYQNBOA-VXKWHMMOSA-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 = 50084684   
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


(Sus scrofa)
BDBM50084684
PNG
(CHEMBL333627 | {3-Methyl-1-[1-(3-morpholin-4-yl-pr...)
Show SMILES CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C26H40N4O6/c1-4-21(23(31)25(33)27-11-8-12-30-13-15-35-16-14-30)28-24(32)22(17-19(2)3)29-26(34)36-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-22H,4,8,11-18H2,1-3H3,(H,27,33)(H,28,32)(H,29,34)/t21-,22-/m0/s1
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
41n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine kidney calpain 2


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM50084684
PNG
(CHEMBL333627 | {3-Methyl-1-[1-(3-morpholin-4-yl-pr...)
Show SMILES CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C26H40N4O6/c1-4-21(23(31)25(33)27-11-8-12-30-13-15-35-16-14-30)28-24(32)22(17-19(2)3)29-26(34)36-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-22H,4,8,11-18H2,1-3H3,(H,27,33)(H,28,32)(H,29,34)/t21-,22-/m0/s1
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UniChem
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150n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine erythrocyte calpain 1


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50084684
PNG
(CHEMBL333627 | {3-Methyl-1-[1-(3-morpholin-4-yl-pr...)
Show SMILES CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C26H40N4O6/c1-4-21(23(31)25(33)27-11-8-12-30-13-15-35-16-14-30)28-24(32)22(17-19(2)3)29-26(34)36-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-22H,4,8,11-18H2,1-3H3,(H,27,33)(H,28,32)(H,29,34)/t21-,22-/m0/s1
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UniChem
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PubMed
6.90E+3n/an/an/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 53: 6326-36 (2010)


Article DOI: 10.1021/jm901221v
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50084684
PNG
(CHEMBL333627 | {3-Methyl-1-[1-(3-morpholin-4-yl-pr...)
Show SMILES CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C26H40N4O6/c1-4-21(23(31)25(33)27-11-8-12-30-13-15-35-16-14-30)28-24(32)22(17-19(2)3)29-26(34)36-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-22H,4,8,11-18H2,1-3H3,(H,27,33)(H,28,32)(H,29,34)/t21-,22-/m0/s1
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4.10E+4n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The binding affinity against calpain.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair