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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM19856'   
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))
BDBM19856
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)/t23-/s2
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1.70E+3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19856
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)/t23-/s2
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n/an/a 2.01E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19856
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)/t23-/s2
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n/an/a 2.01E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin S from human


Bioorg Med Chem Lett 15: 4741-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.071
BindingDB Entry DOI: 10.7270/Q20001NJ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19856
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)/t23-/s2
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n/an/a 2.01E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin S


Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19856
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)/t23-/s2
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n/an/a 2.00E+4n/a 1.34E+3n/an/a6.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 48: 7535-43 (2005)


Article DOI: 10.1021/jm0504961
BindingDB Entry DOI: 10.7270/Q28S4N63
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM19856
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)/t23-/s2
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n/an/a 3.41E+4n/a 740n/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 48: 7535-43 (2005)


Article DOI: 10.1021/jm0504961
BindingDB Entry DOI: 10.7270/Q28S4N63
More data for this
Ligand-Target Pair