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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 720.6
BDBM122522

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))
BDBM122522
PNG
(US8729061, 52)
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)NCc1cccc2ccccc12 |r|
Show InChI InChI=1S/C37H35Cl2N3O6S/c1-2-30(33(43)35(45)40-21-24-10-7-9-23-8-3-4-11-28(23)24)41-34(44)31-20-27(49(47,48)32-13-6-5-12-29(32)39)22-42(31)36(46)37(18-19-37)25-14-16-26(38)17-15-25/h3-17,27,30-31H,2,18-22H2,1H3,(H,40,45)(H,41,44)/t27-,30+,31+/m1/s1
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US Patent
n/an/a 1.96n/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))
BDBM122522
PNG
(US8729061, 52)
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)NCc1cccc2ccccc12 |r|
Show InChI InChI=1S/C37H35Cl2N3O6S/c1-2-30(33(43)35(45)40-21-24-10-7-9-23-8-3-4-11-28(23)24)41-34(44)31-20-27(49(47,48)32-13-6-5-12-29(32)39)22-42(31)36(46)37(18-19-37)25-14-16-26(38)17-15-25/h3-17,27,30-31H,2,18-22H2,1H3,(H,40,45)(H,41,44)/t27-,30+,31+/m1/s1
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US Patent
n/an/a 9.40n/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))
BDBM122522
PNG
(US8729061, 52)
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)NCc1cccc2ccccc12 |r|
Show InChI InChI=1S/C37H35Cl2N3O6S/c1-2-30(33(43)35(45)40-21-24-10-7-9-23-8-3-4-11-28(23)24)41-34(44)31-20-27(49(47,48)32-13-6-5-12-29(32)39)22-42(31)36(46)37(18-19-37)25-14-16-26(38)17-15-25/h3-17,27,30-31H,2,18-22H2,1H3,(H,40,45)(H,41,44)/t27-,30+,31+/m1/s1
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US Patent
n/an/a 317n/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))
BDBM122522
PNG
(US8729061, 52)
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)NCc1cccc2ccccc12 |r|
Show InChI InChI=1S/C37H35Cl2N3O6S/c1-2-30(33(43)35(45)40-21-24-10-7-9-23-8-3-4-11-28(23)24)41-34(44)31-20-27(49(47,48)32-13-6-5-12-29(32)39)22-42(31)36(46)37(18-19-37)25-14-16-26(38)17-15-25/h3-17,27,30-31H,2,18-22H2,1H3,(H,40,45)(H,41,44)/t27-,30+,31+/m1/s1
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PC sid
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US Patent
n/an/a 386n/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