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BDBM50121044 CHEMBL116041::[(S)-2-(3-Fluoro-phenyl)-1-((5S,6R)-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]hept-6-ylcarbamoyl)-ethyl]-carbamic acid benzyl ester

SMILES: Fc1cccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@H]2[C@H]3N(CCS3(=O)=O)C2=O)c1

InChI Key: InChIKey=FNEUKBQFZSGMQF-UEXGIBASSA-N

Data: 4 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50121044   
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 K


(Homo sapiens (Human))
BDBM50121044
PNG
(CHEMBL116041 | [(S)-2-(3-Fluoro-phenyl)-1-((5S,6R)...)
Show SMILES Fc1cccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@H]2[C@H]3N(CCS3(=O)=O)C2=O)c1
Show InChI InChI=1S/C22H22FN3O6S/c23-16-8-4-7-15(11-16)12-17(24-22(29)32-13-14-5-2-1-3-6-14)19(27)25-18-20(28)26-9-10-33(30,31)21(18)26/h1-8,11,17-18,21H,9-10,12-13H2,(H,24,29)(H,25,27)/t17-,18+,21-/m0/s1
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Article
PubMed
n/an/a 6n/an/an/an/an/an/a



currently NAEJA Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease


Bioorg Med Chem Lett 12: 3417-9 (2002)


Article DOI: 10.1016/s0960-894x(02)00766-7
BindingDB Entry DOI: 10.7270/Q280520T
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50121044
PNG
(CHEMBL116041 | [(S)-2-(3-Fluoro-phenyl)-1-((5S,6R)...)
Show SMILES Fc1cccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@H]2[C@H]3N(CCS3(=O)=O)C2=O)c1
Show InChI InChI=1S/C22H22FN3O6S/c23-16-8-4-7-15(11-16)12-17(24-22(29)32-13-14-5-2-1-3-6-14)19(27)25-18-20(28)26-9-10-33(30,31)21(18)26/h1-8,11,17-18,21H,9-10,12-13H2,(H,24,29)(H,25,27)/t17-,18+,21-/m0/s1
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PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



currently NAEJA Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of Cbz-Phe-Arg-AMC against Cathepsin B cysteine protease


Bioorg Med Chem Lett 12: 3417-9 (2002)


Article DOI: 10.1016/s0960-894x(02)00766-7
BindingDB Entry DOI: 10.7270/Q280520T
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121044
PNG
(CHEMBL116041 | [(S)-2-(3-Fluoro-phenyl)-1-((5S,6R)...)
Show SMILES Fc1cccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@H]2[C@H]3N(CCS3(=O)=O)C2=O)c1
Show InChI InChI=1S/C22H22FN3O6S/c23-16-8-4-7-15(11-16)12-17(24-22(29)32-13-14-5-2-1-3-6-14)19(27)25-18-20(28)26-9-10-33(30,31)21(18)26/h1-8,11,17-18,21H,9-10,12-13H2,(H,24,29)(H,25,27)/t17-,18+,21-/m0/s1
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UniChem

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Article
PubMed
n/an/a 8n/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: 3417-9 (2002)


Article DOI: 10.1016/s0960-894x(02)00766-7
BindingDB Entry DOI: 10.7270/Q280520T
More data for this
Ligand-Target Pair
Cathepsin L


(Rattus norvegicus)
BDBM50121044
PNG
(CHEMBL116041 | [(S)-2-(3-Fluoro-phenyl)-1-((5S,6R)...)
Show SMILES Fc1cccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@H]2[C@H]3N(CCS3(=O)=O)C2=O)c1
Show InChI InChI=1S/C22H22FN3O6S/c23-16-8-4-7-15(11-16)12-17(24-22(29)32-13-14-5-2-1-3-6-14)19(27)25-18-20(28)26-9-10-33(30,31)21(18)26/h1-8,11,17-18,21H,9-10,12-13H2,(H,24,29)(H,25,27)/t17-,18+,21-/m0/s1
Reactome pathway
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GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



currently NAEJA Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin L cysteine protease


Bioorg Med Chem Lett 12: 3417-9 (2002)


Article DOI: 10.1016/s0960-894x(02)00766-7
BindingDB Entry DOI: 10.7270/Q280520T
More data for this
Ligand-Target Pair