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BDBM50121030 CHEMBL115734::[(S)-1-((5S,6S)-7-Oxo-4-oxa-1-aza-bicyclo[3.2.0]hept-6-ylcarbamoyl)-2-phenyl-propyl]-carbamic acid benzyl ester

SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@@H]2OCCN2C1=O)OCc1ccccc1

InChI Key: InChIKey=VYRSXJDNPISAMG-UEXGIBASSA-N

Data: 4 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50121030   
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))
BDBM50121030
PNG
(CHEMBL115734 | [(S)-1-((5S,6S)-7-Oxo-4-oxa-1-aza-b...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@@H]2OCCN2C1=O)OCc1ccccc1
Show InChI InChI=1S/C22H23N3O5/c26-19(24-18-20(27)25-11-12-29-21(18)25)17(13-15-7-3-1-4-8-15)23-22(28)30-14-16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2,(H,23,28)(H,24,26)/t17-,18+,21-/m0/s1
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PubMed
n/an/a 77n/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 (B and K)


(Homo sapiens (Human))
BDBM50121030
PNG
(CHEMBL115734 | [(S)-1-((5S,6S)-7-Oxo-4-oxa-1-aza-b...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@@H]2OCCN2C1=O)OCc1ccccc1
Show InChI InChI=1S/C22H23N3O5/c26-19(24-18-20(27)25-11-12-29-21(18)25)17(13-15-7-3-1-4-8-15)23-22(28)30-14-16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2,(H,23,28)(H,24,26)/t17-,18+,21-/m0/s1
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n/an/a 1.22E+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 K


(Homo sapiens (Human))
BDBM50121030
PNG
(CHEMBL115734 | [(S)-1-((5S,6S)-7-Oxo-4-oxa-1-aza-b...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@@H]2OCCN2C1=O)OCc1ccccc1
Show InChI InChI=1S/C22H23N3O5/c26-19(24-18-20(27)25-11-12-29-21(18)25)17(13-15-7-3-1-4-8-15)23-22(28)30-14-16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2,(H,23,28)(H,24,26)/t17-,18+,21-/m0/s1
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UniChem

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PubMed
n/an/a 5n/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 L


(Rattus norvegicus)
BDBM50121030
PNG
(CHEMBL115734 | [(S)-1-((5S,6S)-7-Oxo-4-oxa-1-aza-b...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@@H]2OCCN2C1=O)OCc1ccccc1
Show InChI InChI=1S/C22H23N3O5/c26-19(24-18-20(27)25-11-12-29-21(18)25)17(13-15-7-3-1-4-8-15)23-22(28)30-14-16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2,(H,23,28)(H,24,26)/t17-,18+,21-/m0/s1
Reactome pathway
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PC cid
PC sid
UniChem

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PubMed
n/an/a 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 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