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BDBM50042857 CHEMBL3354494

SMILES: COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N

InChI Key: InChIKey=WCQQOAFZCDVMEP-UHFFFAOYSA-N

Data: 5 IC50

PDB links: 1 PDB ID matches this monomer.

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 5 hits for monomerid = 50042857   
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))
BDBM50042857
PNG
(CHEMBL3354494)
Show SMILES COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin S using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50042857
PNG
(CHEMBL3354494)
Show SMILES COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
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n/an/a 5.60E+3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin L using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50042857
PNG
(CHEMBL3354494)
Show SMILES COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
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n/an/a 8.10E+3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin B using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50042857
PNG
(CHEMBL3354494)
Show SMILES COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
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n/an/a 6.60E+4n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin C using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50042857
PNG
(CHEMBL3354494)
Show SMILES COc1ccc(cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(n1)C#N
Show InChI InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
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PubMed
n/an/a 9.50E+3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Cathepsin K using fluorogenic peptide substrate


Bioorg Med Chem Lett 25: 438-43 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.057
BindingDB Entry DOI: 10.7270/Q20G3MSB
More data for this
Ligand-Target Pair