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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 670.6
BDBM122503

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin S


(Homo sapiens (Human))
BDBM122503
PNG
(US8729061, 33)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1Cl)C(=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C33H33Cl2N3O6S/c1-2-26(29(39)31(41)36-19-21-8-4-3-5-9-21)37-30(40)27-18-24(45(43,44)28-11-7-6-10-25(28)35)20-38(27)32(42)33(16-17-33)22-12-14-23(34)15-13-22/h3-15,24,26-27H,2,16-20H2,1H3,(H,36,41)(H,37,40)/t24-,26+,27+/m1/s1
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US Patent
n/an/a 1.11n/an/an/an/a6.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore wh...


US Patent US8729061 (2014)


BindingDB Entry DOI: 10.7270/Q2MS3RF6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM122503
PNG
(US8729061, 33)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1Cl)C(=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C33H33Cl2N3O6S/c1-2-26(29(39)31(41)36-19-21-8-4-3-5-9-21)37-30(40)27-18-24(45(43,44)28-11-7-6-10-25(28)35)20-38(27)32(42)33(16-17-33)22-12-14-23(34)15-13-22/h3-15,24,26-27H,2,16-20H2,1H3,(H,36,41)(H,37,40)/t24-,26+,27+/m1/s1
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US Patent
n/an/a 13.6n/an/an/an/a6.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore wh...


US Patent US8729061 (2014)


BindingDB Entry DOI: 10.7270/Q2MS3RF6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM122503
PNG
(US8729061, 33)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1Cl)C(=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C33H33Cl2N3O6S/c1-2-26(29(39)31(41)36-19-21-8-4-3-5-9-21)37-30(40)27-18-24(45(43,44)28-11-7-6-10-25(28)35)20-38(27)32(42)33(16-17-33)22-12-14-23(34)15-13-22/h3-15,24,26-27H,2,16-20H2,1H3,(H,36,41)(H,37,40)/t24-,26+,27+/m1/s1
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US Patent
n/an/a 52.9n/an/an/an/a6.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore wh...


US Patent US8729061 (2014)


BindingDB Entry DOI: 10.7270/Q2MS3RF6
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM122503
PNG
(US8729061, 33)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1Cl)C(=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C33H33Cl2N3O6S/c1-2-26(29(39)31(41)36-19-21-8-4-3-5-9-21)37-30(40)27-18-24(45(43,44)28-11-7-6-10-25(28)35)20-38(27)32(42)33(16-17-33)22-12-14-23(34)15-13-22/h3-15,24,26-27H,2,16-20H2,1H3,(H,36,41)(H,37,40)/t24-,26+,27+/m1/s1
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PC sid
UniChem

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US Patent
n/an/a 77n/an/an/an/a6.5n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore wh...


US Patent US8729061 (2014)


BindingDB Entry DOI: 10.7270/Q2MS3RF6
More data for this
Ligand-Target Pair