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BDBM50121031 CHEMBL419772::[(S)-2-Methyl-1-((5R,6S)-7-oxo-4-oxa-1-aza-bicyclo[3.2.0]hept-6-ylcarbamoyl)-propyl]-carbamic acid benzyl ester

SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1[C@H]2OCCN2C1=O

InChI Key: InChIKey=OEGLOMHKABJFTM-JJRVBVJISA-N

Data: 4 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50121031   
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
Cathepsin S


(Homo sapiens (Human))
BDBM50121031
PNG
(CHEMBL419772 | [(S)-2-Methyl-1-((5R,6S)-7-oxo-4-ox...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1[C@H]2OCCN2C1=O
Show InChI InChI=1S/C18H23N3O5/c1-11(2)13(20-18(24)26-10-12-6-4-3-5-7-12)15(22)19-14-16(23)21-8-9-25-17(14)21/h3-7,11,13-14,17H,8-10H2,1-2H3,(H,19,22)(H,20,24)/t13-,14+,17+/m0/s1
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 260n/an/an/an/an/an/a



currently NAEJA Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
In vitro Inhibitory activity of the compound was determined against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC


Bioorg Med Chem Lett 12: 3413-5 (2002)


BindingDB Entry DOI: 10.7270/Q2CR5SQF
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50121031
PNG
(CHEMBL419772 | [(S)-2-Methyl-1-((5R,6S)-7-oxo-4-ox...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1[C@H]2OCCN2C1=O
Show InChI InChI=1S/C18H23N3O5/c1-11(2)13(20-18(24)26-10-12-6-4-3-5-7-12)15(22)19-14-16(23)21-8-9-25-17(14)21/h3-7,11,13-14,17H,8-10H2,1-2H3,(H,19,22)(H,20,24)/t13-,14+,17+/m0/s1
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DrugBank
antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 100n/an/an/an/an/an/a



currently NAEJA Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
In vitro Inhibitory activity of the compound was determined against Cathepsin K cysteine protease by using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 12: 3413-5 (2002)


BindingDB Entry DOI: 10.7270/Q2CR5SQF
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50121031
PNG
(CHEMBL419772 | [(S)-2-Methyl-1-((5R,6S)-7-oxo-4-ox...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1[C@H]2OCCN2C1=O
Show InChI InChI=1S/C18H23N3O5/c1-11(2)13(20-18(24)26-10-12-6-4-3-5-7-12)15(22)19-14-16(23)21-8-9-25-17(14)21/h3-7,11,13-14,17H,8-10H2,1-2H3,(H,19,22)(H,20,24)/t13-,14+,17+/m0/s1
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PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



currently NAEJA Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
In vitro Inhibitory activity of the compound was determined against Cathepsin B cysteine protease by using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 12: 3413-5 (2002)


BindingDB Entry DOI: 10.7270/Q2CR5SQF
More data for this
Ligand-Target Pair
Cathepsin L


(Rattus norvegicus)
BDBM50121031
PNG
(CHEMBL419772 | [(S)-2-Methyl-1-((5R,6S)-7-oxo-4-ox...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1[C@H]2OCCN2C1=O
Show InChI InChI=1S/C18H23N3O5/c1-11(2)13(20-18(24)26-10-12-6-4-3-5-7-12)15(22)19-14-16(23)21-8-9-25-17(14)21/h3-7,11,13-14,17H,8-10H2,1-2H3,(H,19,22)(H,20,24)/t13-,14+,17+/m0/s1
Reactome pathway
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UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 600n/an/an/an/an/an/a



currently NAEJA Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
In vitro Inhibitory activity of the compound was determined against Cathepsin L cysteine protease by using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 12: 3413-5 (2002)


BindingDB Entry DOI: 10.7270/Q2CR5SQF
More data for this
Ligand-Target Pair