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BDBM103358 US8552202, Compound 9

SMILES: Cl[C@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c1cccc(c1)-n1cnnn1)C1CCCCC1

InChI Key: InChIKey=OGRMAGULSQOTTD-IJXRJRJASA-N

Data: 5 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 5 hits for monomerid = 103358   
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))
BDBM103358
PNG
(US8552202, Compound 9)
Show SMILES Cl[C@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c1cccc(c1)-n1cnnn1)C1CCCCC1 |r|
Show InChI InChI=1S/C22H25ClN6O4/c23-16-10-28(19-17(30)11-33-20(16)19)22(32)18(13-5-2-1-3-6-13)25-21(31)14-7-4-8-15(9-14)29-12-24-26-27-29/h4,7-9,12-13,16,18-20H,1-3,5-6,10-11H2,(H,25,31)/t16-,18-,19+,20+/m0/s1
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US Patent
3.60n/an/an/an/an/an/an/an/a



Amura Therapeutics Limited

US Patent


Assay Description
In vitro inhibition assay using cathepsin.


US Patent US8552202 (2013)


BindingDB Entry DOI: 10.7270/Q2S46QJ8
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM103358
PNG
(US8552202, Compound 9)
Show SMILES Cl[C@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c1cccc(c1)-n1cnnn1)C1CCCCC1 |r|
Show InChI InChI=1S/C22H25ClN6O4/c23-16-10-28(19-17(30)11-33-20(16)19)22(32)18(13-5-2-1-3-6-13)25-21(31)14-7-4-8-15(9-14)29-12-24-26-27-29/h4,7-9,12-13,16,18-20H,1-3,5-6,10-11H2,(H,25,31)/t16-,18-,19+,20+/m0/s1
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27n/an/an/an/an/an/an/an/a



Amura Therapeutics Limited

US Patent


Assay Description
In vitro inhibition assay using cathepsin.


US Patent US8552202 (2013)


BindingDB Entry DOI: 10.7270/Q2S46QJ8
More data for this
Ligand-Target Pair
Cathepsin L2


(Homo sapiens (Human))
BDBM103358
PNG
(US8552202, Compound 9)
Show SMILES Cl[C@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c1cccc(c1)-n1cnnn1)C1CCCCC1 |r|
Show InChI InChI=1S/C22H25ClN6O4/c23-16-10-28(19-17(30)11-33-20(16)19)22(32)18(13-5-2-1-3-6-13)25-21(31)14-7-4-8-15(9-14)29-12-24-26-27-29/h4,7-9,12-13,16,18-20H,1-3,5-6,10-11H2,(H,25,31)/t16-,18-,19+,20+/m0/s1
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240n/an/an/an/an/an/an/an/a



Amura Therapeutics Limited

US Patent


Assay Description
In vitro inhibition assay using cathepsin.


US Patent US8552202 (2013)


BindingDB Entry DOI: 10.7270/Q2S46QJ8
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM103358
PNG
(US8552202, Compound 9)
Show SMILES Cl[C@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c1cccc(c1)-n1cnnn1)C1CCCCC1 |r|
Show InChI InChI=1S/C22H25ClN6O4/c23-16-10-28(19-17(30)11-33-20(16)19)22(32)18(13-5-2-1-3-6-13)25-21(31)14-7-4-8-15(9-14)29-12-24-26-27-29/h4,7-9,12-13,16,18-20H,1-3,5-6,10-11H2,(H,25,31)/t16-,18-,19+,20+/m0/s1
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650n/an/an/an/an/an/an/an/a



Amura Therapeutics Limited

US Patent


Assay Description
In vitro inhibition assay using cathepsin.


US Patent US8552202 (2013)


BindingDB Entry DOI: 10.7270/Q2S46QJ8
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM103358
PNG
(US8552202, Compound 9)
Show SMILES Cl[C@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c1cccc(c1)-n1cnnn1)C1CCCCC1 |r|
Show InChI InChI=1S/C22H25ClN6O4/c23-16-10-28(19-17(30)11-33-20(16)19)22(32)18(13-5-2-1-3-6-13)25-21(31)14-7-4-8-15(9-14)29-12-24-26-27-29/h4,7-9,12-13,16,18-20H,1-3,5-6,10-11H2,(H,25,31)/t16-,18-,19+,20+/m0/s1
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US Patent
>1.20E+3n/an/an/an/an/an/an/an/a



Amura Therapeutics Limited

US Patent


Assay Description
In vitro inhibition assay using cathepsin.


US Patent US8552202 (2013)


BindingDB Entry DOI: 10.7270/Q2S46QJ8
More data for this
Ligand-Target Pair