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Compile Data Set for Download or QSAR

Found 2509 hits of ic50 for UniProtKB: P25774   
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))		BDBM50602544
PNG
(CHEMBL4594757)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1CCN(C)CC1 |r,t:2|
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n/an/a 0.0150n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM2678
PNG
(US8524710, 79)
Show SMILES FC(F)(F)c1ccc(CNC(=O)c2cnc(nc2N2CC[C@@H](C2)S(=O)(=O)c2ccccc2C(F)(F)F)C#N)cc1 |r|
Show InChI InChI=1S/C25H19F6N5O3S/c26-24(27,28)16-7-5-15(6-8-16)12-34-23(37)18-13-33-21(11-32)35-22(18)36-10-9-17(14-36)40(38,39)20-4-2-1-3-19(20)25(29,30)31/h1-8,13,17H,9-10,12,14H2,(H,34,37)/t17-/m0/s1
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n/an/a 0.0290n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM101469
PNG
(US8524710, 47)
Show SMILES FC(F)(F)c1cc(nc(n1)C#N)N1CC[C@@H](C1)S(=O)(=O)c1ccc(cc1Cl)-n1cccn1 |r|
Show InChI InChI=1S/C19H14ClF3N6O2S/c20-14-8-12(29-6-1-5-25-29)2-3-15(14)32(30,31)13-4-7-28(11-13)18-9-16(19(21,22)23)26-17(10-24)27-18/h1-3,5-6,8-9,13H,4,7,11H2/t13-/m0/s1
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n/an/a 0.0520n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM2718
PNG
(US8524710, 78 | US8524710, 85 | US8524710, 86)
Show SMILES CC(CNC(=O)c1cnc(nc1N1CC[C@@H](C1)S(=O)(=O)c1ccccc1C(F)(F)F)C#N)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H23ClF3N5O3S/c1-16(17-6-8-18(27)9-7-17)13-33-25(36)20-14-32-23(12-31)34-24(20)35-11-10-19(15-35)39(37,38)22-5-3-2-4-21(22)26(28,29)30/h2-9,14,16,19H,10-11,13,15H2,1H3,(H,33,36)/t16?,19-/m0/s1
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n/an/a 0.0560n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM101470
PNG
(US8524710, 48)
Show SMILES FC(F)(F)c1cc(nc(n1)C#N)N1CC[C@@H](C1)S(=O)(=O)c1ccc(cc1Cl)N1CCN(CC1)C1CC1 |r|
Show InChI InChI=1S/C23H24ClF3N6O2S/c24-18-11-16(32-9-7-31(8-10-32)15-1-2-15)3-4-19(18)36(34,35)17-5-6-33(14-17)22-12-20(23(25,26)27)29-21(13-28)30-22/h3-4,11-12,15,17H,1-2,5-10,14H2/t17-/m0/s1
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n/an/a 0.0560n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM2724
PNG
(US8524710, 83)
Show SMILES FC(F)(F)CNC(=O)c1cnc(nc1N1CC[C@@H](C1)S(=O)(=O)c1ccccc1C(F)(F)F)C#N |r|
Show InChI InChI=1S/C19H15F6N5O3S/c20-18(21,22)10-28-17(31)12-8-27-15(7-26)29-16(12)30-6-5-11(9-30)34(32,33)14-4-2-1-3-13(14)19(23,24)25/h1-4,8,11H,5-6,9-10H2,(H,28,31)/t11-/m0/s1
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n/an/a 0.0610n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401763
PNG
(CHEMBL2207565)
Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(CC#N)nn1 |r,wU:7.8,1.0,wD:7.9,4.3,(16.15,-25.06,;15.39,-23.72,;13.86,-23.7,;13.11,-22.38,;13.88,-21.06,;15.41,-21.07,;16.16,-22.4,;13.13,-19.74,;12.34,-21.06,;11.79,-18.97,;10.45,-19.74,;10.45,-21.28,;9.23,-18.8,;7.75,-19.25,;6.87,-17.98,;7.81,-16.75,;9.27,-17.26,;14.34,-18.78,;15.81,-19.19,;16.67,-17.91,;18.21,-17.84,;19.04,-19.14,;19.87,-20.43,;15.7,-16.7,;14.26,-17.25,)|
Show InChI InChI=1S/C18H23N5OS/c1-13-3-5-15(6-4-13)18(2,16-11-23(9-8-19)22-21-16)20-17(24)14-7-10-25-12-14/h7,10-13,15H,3-6,9H2,1-2H3,(H,20,24)/t13-,15-,18-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50121904
PNG
(CHEMBL30401 | [(S)-1-((3S,4R)-2-Oxo-4-phenoxy-azet...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](NC1=O)Oc1ccccc1)OCc1ccccc1
Show InChI InChI=1S/C26H25N3O5/c30-23(28-22-24(31)29-25(22)34-20-14-8-3-9-15-20)21(16-18-10-4-1-5-11-18)27-26(32)33-17-19-12-6-2-7-13-19/h1-15,21-22,25H,16-17H2,(H,27,32)(H,28,30)(H,29,31)/t21-,22+,25+/m0/s1
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n/an/a<0.100n/an/an/an/an/an/a



currently NAEJA Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin S

Bioorg Med Chem Lett 13: 139-41 (2002)


BindingDB Entry DOI: 10.7270/Q27W6BJB
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401764
PNG
(CHEMBL2207564)
Show SMILES C[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:9.10,22.24,wD:9.11,19.21,1.0,(18.92,-16.58,;18.21,-17.95,;19.04,-19.25,;19.87,-20.55,;16.66,-18.02,;15.81,-19.31,;14.34,-18.89,;14.26,-17.36,;15.7,-16.81,;13.13,-19.85,;12.34,-21.18,;11.79,-19.08,;10.45,-19.85,;10.45,-21.4,;9.23,-18.92,;7.75,-19.36,;6.87,-18.09,;7.81,-16.86,;9.27,-17.38,;13.88,-21.18,;13.11,-22.5,;13.86,-23.82,;15.39,-23.83,;16.15,-25.17,;16.16,-22.51,;15.41,-21.18,)|
Show InChI InChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13-,14-,16-,19+/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM2726
PNG
(US8524710, 50)
Show SMILES FC(F)(F)c1cc(nc(n1)C#N)N1CC[C@@H](C1)S(=O)(=O)c1ccc(cc1Cl)-n1ccnc1 |r|
Show InChI InChI=1S/C19H14ClF3N6O2S/c20-14-7-12(29-6-4-25-11-29)1-2-15(14)32(30,31)13-3-5-28(10-13)18-8-16(19(21,22)23)26-17(9-24)27-18/h1-2,4,6-8,11,13H,3,5,10H2/t13-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM101473
PNG
(US8524710, 51)
Show SMILES COCCOc1ccc(c(Cl)c1)S(=O)(=O)[C@H]1CCN(C1)c1cc(nc(n1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C19H18ClF3N4O4S/c1-30-6-7-31-12-2-3-15(14(20)8-12)32(28,29)13-4-5-27(11-13)18-9-16(19(21,22)23)25-17(10-24)26-18/h2-3,8-9,13H,4-7,11H2,1H3/t13-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19731
PNG
(2-Cyano-pyrimidine, 16a | 2-cyano-4-(cyclohexylami...)
Show SMILES O=C(NCCc1ccccc1)c1cnc(nc1NC1CCCCC1)C#N
Show InChI InChI=1S/C20H23N5O/c21-13-18-23-14-17(19(25-18)24-16-9-5-2-6-10-16)20(26)22-12-11-15-7-3-1-4-8-15/h1,3-4,7-8,14,16H,2,5-6,9-12H2,(H,22,26)(H,23,24,25)
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n/an/a 0.130n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...

J Med Chem 50: 591-4 (2007)


Article DOI: 10.1021/jm0613525
BindingDB Entry DOI: 10.7270/Q22805X5
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM101466
PNG
(US8524710, 44)
Show SMILES CC(C)(C)N1CCN(CC1)c1ccc(c(Cl)c1)S(=O)(=O)[C@H]1CCN(C1)c1cc(nc(n1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C24H28ClF3N6O2S/c1-23(2,3)34-10-8-32(9-11-34)16-4-5-19(18(25)12-16)37(35,36)17-6-7-33(15-17)22-13-20(24(26,27)28)30-21(14-29)31-22/h4-5,12-13,17H,6-11,15H2,1-3H3/t17-/m0/s1
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n/an/a 0.150n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM2736
PNG
(US8524710, 80)
Show SMILES FC(F)(F)c1ccc(CNC(=O)c2cnc(nc2N2CC[C@@H](C2)S(=O)(=O)c2cccc(Cl)c2Cl)C#N)cc1 |r|
Show InChI InChI=1S/C24H18Cl2F3N5O3S/c25-18-2-1-3-19(21(18)26)38(36,37)16-8-9-34(13-16)22-17(12-31-20(10-30)33-22)23(35)32-11-14-4-6-15(7-5-14)24(27,28)29/h1-7,12,16H,8-9,11,13H2,(H,32,35)/t16-/m0/s1
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n/an/a 0.155n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM101462
PNG
(US8524710, 40)
Show SMILES FC(F)(F)c1cc(nc(n1)C#N)N1CC[C@@H](C1)S(=O)(=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C17H12F6N4O2S/c18-16(19,20)11-3-1-2-4-12(11)30(28,29)10-5-6-27(9-10)15-7-13(17(21,22)23)25-14(8-24)26-15/h1-4,7,10H,5-6,9H2/t10-/m0/s1
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n/an/a 0.167n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19511
PNG
((2R)-3-[(3-bromobenzene)sulfonyl]-N-(1-cyanocyclop...)
Show SMILES FC(F)(F)[C@@H](N[C@@H](CS(=O)(=O)c1cccc(Br)c1)C(=O)NC1(CC1)C#N)c1ccccc1 |r|
Show InChI InChI=1S/C21H19BrF3N3O3S/c22-15-7-4-8-16(11-15)32(30,31)12-17(19(29)28-20(13-26)9-10-20)27-18(21(23,24)25)14-5-2-1-3-6-14/h1-8,11,17-18,27H,9-10,12H2,(H,28,29)/t17-,18-/m0/s1
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n/an/a 0.200n/an/an/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 ...

Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19514
PNG
((2R)-N-(1-cyanocyclopropyl)-3-[(3,4-dichlorobenzen...)
Show SMILES FC(F)(F)[C@@H](N[C@@H](CS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NC1(CC1)C#N)c1ccccc1 |r|
Show InChI InChI=1S/C21H18Cl2F3N3O3S/c22-15-7-6-14(10-16(15)23)33(31,32)11-17(19(30)29-20(12-27)8-9-20)28-18(21(24,25)26)13-4-2-1-3-5-13/h1-7,10,17-18,28H,8-9,11H2,(H,29,30)/t17-,18-/m0/s1
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n/an/a 0.200n/an/an/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 ...

Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19515
PNG
((2R)-N-(1-cyanocyclopropyl)-3-[(3,4-dichlorobenzen...)
Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NC1(CC1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C21H17Cl2F4N3O3S/c22-15-6-5-14(9-16(15)23)34(32,33)10-17(19(31)30-20(11-28)7-8-20)29-18(21(25,26)27)12-1-3-13(24)4-2-12/h1-6,9,17-18,29H,7-8,10H2,(H,30,31)/t17-,18-/m0/s1
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n/an/a 0.200n/an/an/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 ...

Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM101460
PNG
(US8524710, 38)
Show SMILES FC(F)(F)c1ccccc1S(=O)(=O)[C@H]1CCN(C1)c1nc(nc2CCCc12)C#N |r|
Show InChI InChI=1S/C19H17F3N4O2S/c20-19(21,22)14-5-1-2-7-16(14)29(27,28)12-8-9-26(11-12)18-13-4-3-6-15(13)24-17(10-23)25-18/h1-2,5,7,12H,3-4,6,8-9,11H2/t12-/m0/s1
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n/an/a 0.205n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19783
PNG
((2S)-3,3-dimethyl-1-{3-[4-(trifluoromethyl)phenyl]...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cn1ccc(n1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1 |r|
Show InChI InChI=1S/C27H33F3N6O4/c1-5-6-7-20(23(37)24(38)33-22-12-14-31-34-22)32-25(39)40-21(26(2,3)4)16-36-15-13-19(35-36)17-8-10-18(11-9-17)27(28,29)30/h8-15,20-21H,5-7,16H2,1-4H3,(H,32,39)(H2,31,33,34,38)/t20-,21+/m0/s1
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n/an/a 0.210n/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...

Bioorg Med Chem Lett 17: 22-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.102
BindingDB Entry DOI: 10.7270/Q2NZ85XC
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50602545
PNG
(CHEMBL4596647)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|
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n/an/a 0.224n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19733
PNG
(2-Cyano-pyrimidine, 16c | 2-cyano-4-(cyclohexylami...)
Show SMILES COc1cccc(CCNC(=O)c2cnc(nc2NC2CCCCC2)C#N)c1
Show InChI InChI=1S/C21H25N5O2/c1-28-17-9-5-6-15(12-17)10-11-23-21(27)18-14-24-19(13-22)26-20(18)25-16-7-3-2-4-8-16/h5-6,9,12,14,16H,2-4,7-8,10-11H2,1H3,(H,23,27)(H,24,25,26)
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n/an/a 0.230n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...

J Med Chem 50: 591-4 (2007)


Article DOI: 10.1021/jm0613525
BindingDB Entry DOI: 10.7270/Q22805X5
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM122478
PNG
(US8729061, 8)
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)NC1CC1 |r|
Show InChI InChI=1S/C29H31Cl2N3O6S/c1-2-22(25(35)27(37)32-19-11-12-19)33-26(36)23-15-20(41(39,40)24-6-4-3-5-21(24)31)16-34(23)28(38)29(13-14-29)17-7-9-18(30)10-8-17/h3-10,19-20,22-23H,2,11-16H2,1H3,(H,32,37)(H,33,36)/t20-,22+,23+/m1/s1
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n/an/a 0.296n/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 S


(Homo sapiens (Human))		BDBM129710
PNG
(US8802665, 43)
Show SMILES Clc1cccc(c1)S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)N1CCCCC1)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C24H29ClN4O4S/c25-17-5-4-6-18(13-17)34(32,33)19-14-20(21(30)27-23(16-26)7-8-23)29(15-19)22(31)24(9-10-24)28-11-2-1-3-12-28/h4-6,13,19-20H,1-3,7-12,14-15H2,(H,27,30)/t19-,20+/m1/s1
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n/an/a 0.300n/an/an/an/a6.5n/a



Genentech, 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 US8802665 (2014)


BindingDB Entry DOI: 10.7270/Q2K64GR4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19510
PNG
((2R)-3-[(4-bromobenzene)sulfonyl]-N-(1-cyanocyclop...)
Show SMILES FC(F)(F)[C@@H](N[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)NC1(CC1)C#N)c1ccccc1 |r|
Show InChI InChI=1S/C21H19BrF3N3O3S/c22-15-6-8-16(9-7-15)32(30,31)12-17(19(29)28-20(13-26)10-11-20)27-18(21(23,24)25)14-4-2-1-3-5-14/h1-9,17-18,27H,10-12H2,(H,28,29)/t17-,18-/m0/s1
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n/an/a 0.300n/an/an/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 ...

Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50401766
PNG
(CHEMBL2207562)
Show SMILES CCCC[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:12.13,25.27,wD:12.14,22.24,4.6,(20.99,-15.82,;19.45,-15.89,;18.74,-17.26,;17.2,-17.33,;16.49,-18.7,;17.32,-20,;18.15,-21.29,;14.95,-18.77,;14.09,-20.05,;12.62,-19.64,;12.54,-18.1,;13.98,-17.56,;11.41,-20.6,;10.62,-21.92,;10.07,-19.83,;8.74,-20.6,;8.74,-22.14,;7.51,-19.66,;6.04,-20.11,;5.16,-18.84,;6.09,-17.61,;7.55,-18.12,;12.17,-21.92,;11.39,-23.24,;12.14,-24.56,;13.67,-24.57,;14.43,-25.92,;14.44,-23.26,;13.69,-21.93,)|
Show InChI InChI=1S/C22H31N5OS/c1-4-5-6-19(13-23)27-14-20(25-26-27)22(3,18-9-7-16(2)8-10-18)24-21(28)17-11-12-29-15-17/h11-12,14-16,18-19H,4-10H2,1-3H3,(H,24,28)/t16-,18-,19-,22+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM129694
PNG
(US8802665, 27)
Show SMILES Clc1ccccc1S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)N1CCSCC1)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C23H27ClN4O4S2/c24-17-3-1-2-4-19(17)34(31,32)16-13-18(20(29)26-22(15-25)5-6-22)28(14-16)21(30)23(7-8-23)27-9-11-33-12-10-27/h1-4,16,18H,5-14H2,(H,26,29)/t16-,18+/m1/s1
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n/an/a 0.300n/an/an/an/a6.5n/a



Genentech, 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 US8802665 (2014)


BindingDB Entry DOI: 10.7270/Q2K64GR4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19504
PNG
((2R)-N-(1-cyanocyclopropyl)-3-{[(2,3-difluoropheny...)
Show SMILES Fc1cccc(CS(=O)(=O)C[C@H](N[C@@H](c2ccccc2)C(F)(F)F)C(=O)NC2(CC2)C#N)c1F |r|
Show InChI InChI=1S/C22H20F5N3O3S/c23-16-8-4-7-15(18(16)24)11-34(32,33)12-17(20(31)30-21(13-28)9-10-21)29-19(22(25,26)27)14-5-2-1-3-6-14/h1-8,17,19,29H,9-12H2,(H,30,31)/t17-,19-/m0/s1
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n/an/a 0.300n/an/an/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 ...

Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19505
PNG
((2R)-N-(1-cyanocyclopropyl)-3-{[(2,3-difluoropheny...)
Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)Cc1cccc(F)c1F)C(=O)NC1(CC1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C22H19F6N3O3S/c23-15-6-4-13(5-7-15)19(22(26,27)28)30-17(20(32)31-21(12-29)8-9-21)11-35(33,34)10-14-2-1-3-16(24)18(14)25/h1-7,17,19,30H,8-11H2,(H,31,32)/t17-,19-/m0/s1
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n/an/a 0.300n/an/an/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 ...

Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50602542
PNG
(CHEMBL4594870)
Show SMILES COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCN(C)CC1 |r,t:2|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM2738
PNG
(US8524710, 87)
Show SMILES FC(F)(F)c1ccccc1S(=O)(=O)[C@H]1CCN(C1)c1nc(ncc1C(=O)NCC1(CC1)c1ccc(Cl)cc1)C#N |r|
Show InChI InChI=1S/C27H23ClF3N5O3S/c28-18-7-5-17(6-8-18)26(10-11-26)16-34-25(37)20-14-33-23(13-32)35-24(20)36-12-9-19(15-36)40(38,39)22-4-2-1-3-21(22)27(29,30)31/h1-8,14,19H,9-12,15-16H2,(H,34,37)/t19-/m0/s1
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n/an/a 0.305n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM101437
PNG
(US8524710, 14)
Show SMILES FC(F)(F)c1ccccc1S(=O)(=O)[C@H]1CCN(C1)c1ccnc(n1)C#N |r|
Show InChI InChI=1S/C16H13F3N4O2S/c17-16(18,19)12-3-1-2-4-13(12)26(24,25)11-6-8-23(10-11)15-5-7-21-14(9-20)22-15/h1-5,7,11H,6,8,10H2/t11-/m0/s1
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n/an/a 0.310n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM3521
PNG
(US8524710, 84)
Show SMILES FC(F)(F)CNC(=O)c1cnc(nc1N1CC[C@@H](C1)S(=O)(=O)c1cccc(Cl)c1Cl)C#N |r|
Show InChI InChI=1S/C18H14Cl2F3N5O3S/c19-12-2-1-3-13(15(12)20)32(30,31)10-4-5-28(8-10)16-11(7-25-14(6-24)27-16)17(29)26-9-18(21,22)23/h1-3,7,10H,4-5,8-9H2,(H,26,29)/t10-/m0/s1
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n/an/a 0.320n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM240629
PNG
(US9409882, 34)
Show SMILES Cc1ncccc1-c1ccc(c(Cl)c1)S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)c1ncc(Cl)cc1F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C30H26Cl2FN5O4S/c1-17-21(3-2-10-35-17)18-4-5-25(22(32)11-18)43(41,42)20-13-24(27(39)37-29(16-34)6-7-29)38(15-20)28(40)30(8-9-30)26-23(33)12-19(31)14-36-26/h2-5,10-12,14,20,24H,6-9,13,15H2,1H3,(H,37,39)/t20-,24+/m1/s1
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n/an/a 0.322n/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 US9409882 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HNF
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM122498
PNG
(US8729061, 28)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1Cl)C(=O)C(=O)NC1CC1 |r|
Show InChI InChI=1S/C30H33Cl2N3O6S/c1-17(2)25(26(36)28(38)33-20-11-12-20)34-27(37)23-15-21(42(40,41)24-6-4-3-5-22(24)32)16-35(23)29(39)30(13-14-30)18-7-9-19(31)10-8-18/h3-10,17,20-21,23,25H,11-16H2,1-2H3,(H,33,38)(H,34,37)/t21-,23+,25+/m1/s1
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n/an/a 0.328n/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 S


(Homo sapiens (Human))		BDBM101464
PNG
(US8524710, 42)
Show SMILES Fc1ccc(c(Cl)c1)S(=O)(=O)[C@H]1CCN(C1)c1cc(nc(n1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C16H11ClF4N4O2S/c17-11-5-9(18)1-2-12(11)28(26,27)10-3-4-25(8-10)15-6-13(16(19,20)21)23-14(7-22)24-15/h1-2,5-6,10H,3-4,8H2/t10-/m0/s1
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n/an/a 0.335n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM122508
PNG
(US8729061, 38)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)C(=O)NC1CC1 |r|
Show InChI InChI=1S/C29H30Cl3N3O6S/c1-2-22(25(36)27(38)33-19-8-9-19)34-26(37)23-14-20(42(40,41)24-10-7-18(31)13-21(24)32)15-35(23)28(39)29(11-12-29)16-3-5-17(30)6-4-16/h3-7,10,13,19-20,22-23H,2,8-9,11-12,14-15H2,1H3,(H,33,38)(H,34,37)/t20-,22+,23+/m1/s1
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n/an/a 0.340n/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 S


(Homo sapiens (Human))		BDBM447439
PNG
((2S,4R)-4-[4-(5-Methyl-tetrazol-1-yl)-2-trifluorom...)
Show SMILES Cc1nnnn1-c1ccc(c(c1)C(F)(F)F)S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C23H21F6N7O4S/c1-12-32-33-34-36(12)13-2-3-17(15(8-13)22(24,25)26)41(39,40)14-9-16(18(37)31-20(11-30)4-5-20)35(10-14)19(38)21(6-7-21)23(27,28)29/h2-3,8,14,16H,4-7,9-10H2,1H3,(H,31,37)/t14-,16+/m1/s1
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n/an/a 0.349n/an/an/an/an/an/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 US10689339 (2020)


BindingDB Entry DOI: 10.7270/Q29Z97ZX
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM101467
PNG
(US8524710, 45)
Show SMILES FC(F)(F)c1cc(nc(n1)C#N)N1CC[C@@H](C1)S(=O)(=O)c1ccc(cc1Cl)N1CCN2CCC[C@H]2C1 |r|
Show InChI InChI=1S/C23H24ClF3N6O2S/c24-18-10-15(32-9-8-31-6-1-2-16(31)13-32)3-4-19(18)36(34,35)17-5-7-33(14-17)22-11-20(23(25,26)27)29-21(12-28)30-22/h3-4,10-11,16-17H,1-2,5-9,13-14H2/t16-,17-/m0/s1
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n/an/a 0.355n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM2718
PNG
(US8524710, 78 | US8524710, 85 | US8524710, 86)
Show SMILES CC(CNC(=O)c1cnc(nc1N1CC[C@@H](C1)S(=O)(=O)c1ccccc1C(F)(F)F)C#N)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H23ClF3N5O3S/c1-16(17-6-8-18(27)9-7-17)13-33-25(36)20-14-32-23(12-31)34-24(20)35-11-10-19(15-35)39(37,38)22-5-3-2-4-21(22)26(28,29)30/h2-9,14,16,19H,10-11,13,15H2,1H3,(H,33,36)/t16?,19-/m0/s1
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n/an/a 0.365n/an/an/an/an/an/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 US8524710 (2013)


BindingDB Entry DOI: 10.7270/Q2Z31X8G
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM122479
PNG
(US8729061, 9)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1Cl)C(=O)C(=O)NC1CC1 |r|
Show InChI InChI=1S/C30H33Cl2N3O6S/c1-2-5-23(26(36)28(38)33-20-12-13-20)34-27(37)24-16-21(42(40,41)25-7-4-3-6-22(25)32)17-35(24)29(39)30(14-15-30)18-8-10-19(31)11-9-18/h3-4,6-11,20-21,23-24H,2,5,12-17H2,1H3,(H,33,38)(H,34,37)/t21-,23+,24+/m1/s1
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n/an/a 0.367n/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 S


(Homo sapiens (Human))		BDBM50033762
PNG
(Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38|
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
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n/an/a 0.367n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01494
BindingDB Entry DOI: 10.7270/Q2FR01PM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM240628
PNG
(US9409882, 33)
Show SMILES Cn1cc(cn1)-c1ccc(c(Cl)c1)S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)c1ncc(Cl)cc1F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C28H25Cl2FN6O4S/c1-36-13-17(11-34-36)16-2-3-23(20(30)8-16)42(40,41)19-10-22(25(38)35-27(15-32)4-5-27)37(14-19)26(39)28(6-7-28)24-21(31)9-18(29)12-33-24/h2-3,8-9,11-13,19,22H,4-7,10,14H2,1H3,(H,35,38)/t19-,22+/m1/s1
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n/an/a 0.375n/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 US9409882 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HNF
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM130419
PNG
(US8822505, 21 | US8822505, 23 | US8822505, 24)
Show SMILES CC(C)(C)OC(=O)N1CCC1(C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C#N)S(=O)(=O)c1ccc(F)cc1Cl)c1ncc(Cl)cc1F |r|
Show InChI InChI=1S/C29H29Cl2F2N5O6S/c1-27(2,3)44-26(41)38-9-8-29(38,23-20(33)10-16(30)13-35-23)25(40)37-14-18(12-21(37)24(39)36-28(15-34)6-7-28)45(42,43)22-5-4-17(32)11-19(22)31/h4-5,10-11,13,18,21H,6-9,12,14H2,1-3H3,(H,36,39)/t18-,21+,29?/m1/s1
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n/an/a 0.377n/an/an/an/a6.5n/a



Genentech, 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 US8822505 (2014)


BindingDB Entry DOI: 10.7270/Q2CF9NTJ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM447446
PNG
((2S,4R)-4-(4-[1,2,3]Triazol-1-yl-2-trifluoromethyl...)
Show SMILES FC(F)(F)c1cc(ccc1S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)C(F)(F)F)C(=O)NC1(CC1)C#N)-n1ccnn1 |r|
Show InChI InChI=1S/C23H20F6N6O4S/c24-22(25,26)15-9-13(35-8-7-31-33-35)1-2-17(15)40(38,39)14-10-16(18(36)32-20(12-30)3-4-20)34(11-14)19(37)21(5-6-21)23(27,28)29/h1-2,7-9,14,16H,3-6,10-11H2,(H,32,36)/t14-,16+/m1/s1
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n/an/a 0.382n/an/an/an/an/an/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 US10689339 (2020)


BindingDB Entry DOI: 10.7270/Q29Z97ZX
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM240631
PNG
(US9409882, 36)
Show SMILES Cc1ncccc1-c1ccc(c(Cl)c1)S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)c1ncc(I)cc1F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C30H26ClFIN5O4S/c1-17-21(3-2-10-35-17)18-4-5-25(22(31)11-18)43(41,42)20-13-24(27(39)37-29(16-34)6-7-29)38(15-20)28(40)30(8-9-30)26-23(32)12-19(33)14-36-26/h2-5,10-12,14,20,24H,6-9,13,15H2,1H3,(H,37,39)/t20-,24+/m1/s1
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n/an/a 0.382n/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 US9409882 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HNF
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM447418
PNG
((2S,4R)-4-(4-(1H-1,2,4-triazol-1-yl)-2-(trifluorom...)
Show SMILES FC(F)(F)c1cc(ccc1S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)C(F)(F)F)C(=O)NC1(CC1)C#N)-n1cncn1 |r|
Show InChI InChI=1S/C23H20F6N6O4S/c24-22(25,26)15-7-13(35-12-31-11-32-35)1-2-17(15)40(38,39)14-8-16(18(36)33-20(10-30)3-4-20)34(9-14)19(37)21(5-6-21)23(27,28)29/h1-2,7,11-12,14,16H,3-6,8-9H2,(H,33,36)/t14-,16+/m1/s1
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n/an/a 0.391n/an/an/an/an/an/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 US10689339 (2020)


BindingDB Entry DOI: 10.7270/Q29Z97ZX
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM240599
PNG
(US9409882, 4)
Show SMILES COc1ccc(c(Cl)c1)S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)c1ncc(Cl)cc1F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H23Cl2FN4O5S/c1-37-15-2-3-20(17(27)9-15)38(35,36)16-10-19(22(33)31-24(13-29)4-5-24)32(12-16)23(34)25(6-7-25)21-18(28)8-14(26)11-30-21/h2-3,8-9,11,16,19H,4-7,10,12H2,1H3,(H,31,33)/t16-,19+/m1/s1
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n/an/a 0.393n/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 US9409882 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HNF
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM240600
PNG
(US9409882, 5)
Show SMILES Fc1cc(Cl)cnc1C1(CC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C#N)S(=O)(=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C24H21Cl2FN4O4S/c25-14-9-17(27)20(29-11-14)24(7-8-24)22(33)31-12-15(36(34,35)19-4-2-1-3-16(19)26)10-18(31)21(32)30-23(13-28)5-6-23/h1-4,9,11,15,18H,5-8,10,12H2,(H,30,32)/t15-,18+/m1/s1
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n/an/a 0.398n/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 US9409882 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HNF
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19502
PNG
((2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethane)...)
Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)CC1CC1)C(=O)NC1(CC1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C19H21F4N3O3S/c20-14-5-3-13(4-6-14)16(19(21,22)23)25-15(10-30(28,29)9-12-1-2-12)17(27)26-18(11-24)7-8-18/h3-6,12,15-16,25H,1-2,7-10H2,(H,26,27)/t15-,16-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceutical

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...

Bioorg Med Chem Lett 22: 7189-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.054
BindingDB Entry DOI: 10.7270/Q2R212JH
More data for this
Ligand-Target Pair
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