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Compile Data Set for Download or QSAR

Found 130 hits of Enz. Inhib. data with enzyme = 'Cathepsin S' and Substrate = 'BDBM19490'   
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))
BDBM19810
PNG
(CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/m0/s1
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8n/an/an/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...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19809
PNG
(benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl...)
Show SMILES CC(C)C[C@H](N(C)C(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1
Show InChI InChI=1S/C34H46N4O7/c1-23(2)17-28(36(5)33(42)44-21-25-13-9-7-10-14-25)31(40)35-27-19-38(20-30(27)39)32(41)29(18-24(3)4)37(6)34(43)45-22-26-15-11-8-12-16-26/h7-16,23-24,27-29H,17-22H2,1-6H3,(H,35,40)/t27?,28-,29-/m0/s1
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51n/an/an/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...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/m0/s1
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90n/an/an/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...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19812
PNG
([(2S)-1-{3-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-...)
Show SMILES C[NH2+][C@@H](CC(C)C)C(=O)N1CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
Show InChI InChI=1S/C25H38N4O5/c1-16(2)11-19(28-25(33)34-15-18-9-7-6-8-10-18)23(31)27-21-13-29(14-22(21)30)24(32)20(26-5)12-17(3)4/h6-10,16-17,19-21,26H,11-15H2,1-5H3,(H,27,31)(H,28,33)/p+1/t19-,20-,21?/m0/s1
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290n/an/an/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...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19798
PNG
(3-amidotetrahydrofuran-4-one, 3 | CHEMBL61805 | be...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C18H24N2O5/c1-12(2)8-14(17(22)19-15-10-24-11-16(15)21)20-18(23)25-9-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15?/m0/s1
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310n/an/an/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...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19805
PNG
(benzyl N-[(1S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)c...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(C)=O
Show InChI InChI=1S/C20H27N3O5/c1-13(2)9-16(22-20(27)28-12-15-7-5-4-6-8-15)19(26)21-17-10-23(14(3)24)11-18(17)25/h4-8,13,16-17H,9-12H2,1-3H3,(H,21,26)(H,22,27)/t16-,17?/m0/s1
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480n/an/an/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...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19799
PNG
(4-amidotetrahydropyran-3-one, 4 | benzyl N-[(1S)-3...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCOCC1=O
Show InChI InChI=1S/C19H26N2O5/c1-13(2)10-16(18(23)20-15-8-9-25-12-17(15)22)21-19(24)26-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,20,23)(H,21,24)/t15?,16-/m0/s1
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530n/an/an/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...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19802
PNG
(alcohol, 13 | benzyl N-[(1S)-1-[(4-hydroxyoxolan-3...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1COCC1O
Show InChI InChI=1S/C18H26N2O5/c1-12(2)8-14(17(22)19-15-10-24-11-16(15)21)20-18(23)25-9-13-6-4-3-5-7-13/h3-7,12,14-16,21H,8-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15?,16?/m0/s1
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>1.00E+3n/an/an/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...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19803
PNG
(alcohol, 14 | benzyl N-[(1S)-1-[(3-hydroxyoxan-4-y...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCOCC1O
Show InChI InChI=1S/C19H28N2O5/c1-13(2)10-16(18(23)20-15-8-9-25-12-17(15)22)21-19(24)26-11-14-6-4-3-5-7-14/h3-7,13,15-17,22H,8-12H2,1-2H3,(H,20,23)(H,21,24)/t15?,16-,17?/m0/s1
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>1.00E+3n/an/an/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...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19804
PNG
((2S)-4-methyl-N-(4-oxooxolan-3-yl)-2-(quinolin-2-y...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C20H23N3O4/c1-12(2)9-16(20(26)23-17-10-27-11-18(17)24)22-19(25)15-8-7-13-5-3-4-6-14(13)21-15/h3-8,12,16-17H,9-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,17?/m0/s1
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1.10E+3n/an/an/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...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19801
PNG
(benzyl N-[(1S)-3-methyl-1-[(2-oxocyclohexyl)carbam...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1=O
Show InChI InChI=1S/C20H28N2O4/c1-14(2)12-17(19(24)21-16-10-6-7-11-18(16)23)22-20(25)26-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3,(H,21,24)(H,22,25)/t16?,17-/m0/s1
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>1.00E+4n/an/an/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...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19800
PNG
(benzyl N-[(1S)-3-methyl-1-[(2-oxocyclopentyl)carba...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCC1=O
Show InChI InChI=1S/C19H26N2O4/c1-13(2)11-16(18(23)20-15-9-6-10-17(15)22)21-19(24)25-12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,23)(H,21,24)/t15?,16-/m0/s1
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>1.00E+4n/an/an/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...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
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
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))
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
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))
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
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))
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
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))
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
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))
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
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))
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
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))
BDBM19509
PNG
((2R)-N-(1-cyanocyclopropyl)-3-[(4-fluorobenzene)su...)
Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)NC1(CC1)C#N)C(F)(F)F
Show InChI InChI=1S/C21H18F5N3O3S/c22-14-3-1-13(2-4-14)18(21(24,25)26)28-17(19(30)29-20(12-27)9-10-20)11-33(31,32)16-7-5-15(23)6-8-16/h1-8,17-18,28H,9-11H2,(H,29,30)/t17-,18-/m0/s1
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n/an/a 0.400n/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))
BDBM19500
PNG
((2R)-N-(1-cyanocyclopropyl)-3-[(2-methylpropane)su...)
Show SMILES CC(C)CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C19H23F4N3O3S/c1-12(2)9-30(28,29)10-15(17(27)26-18(11-24)7-8-18)25-16(19(21,22)23)13-3-5-14(20)6-4-13/h3-6,12,15-16,25H,7-10H2,1-2H3,(H,26,27)/t15-,16-/m0/s1
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n/an/a 0.400n/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))
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
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 0.5n/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))
BDBM19503
PNG
((2R)-N-(1-cyanocyclopropyl)-3-{[(4-fluorophenyl)me...)
Show SMILES Fc1ccc(CS(=O)(=O)C[C@H](N[C@@H](c2ccccc2)C(F)(F)F)C(=O)NC2(CC2)C#N)cc1
Show InChI InChI=1S/C22H21F4N3O3S/c23-17-8-6-15(7-9-17)12-33(31,32)13-18(20(30)29-21(14-27)10-11-21)28-19(22(24,25)26)16-4-2-1-3-5-16/h1-9,18-19,28H,10-13H2,(H,29,30)/t18-,19-/m0/s1
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n/an/a 0.5n/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))
BDBM19501
PNG
((2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethane)...)
Show SMILES FC(F)(F)[C@@H](N[C@@H](CS(=O)(=O)CC1CC1)C(=O)NC1(CC1)C#N)c1ccccc1
Show InChI InChI=1S/C19H22F3N3O3S/c20-19(21,22)16(14-4-2-1-3-5-14)24-15(11-29(27,28)10-13-6-7-13)17(26)25-18(12-23)8-9-18/h1-5,13,15-16,24H,6-11H2,(H,25,26)/t15-,16-/m0/s1
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n/an/a 0.600n/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))
BDBM19506
PNG
((2R)-N-(1-cyanocyclopropyl)-3-{[(2,6-dichloropheny...)
Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)Cc1c(Cl)cccc1Cl)C(=O)NC1(CC1)C#N)C(F)(F)F
Show InChI InChI=1S/C22H19Cl2F4N3O3S/c23-16-2-1-3-17(24)15(16)10-35(33,34)11-18(20(32)31-21(12-29)8-9-21)30-19(22(26,27)28)13-4-6-14(25)7-5-13/h1-7,18-19,30H,8-11H2,(H,31,32)/t18-,19-/m0/s1
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n/an/a 0.700n/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))
BDBM19516
PNG
((2S)-N-[(3S,5E)-6-(benzenesulfonyl)-4-oxo-1-phenyl...)
Show SMILES CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m1/s1
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n/an/a 1.20n/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))
BDBM19513
PNG
((2R)-3-(1,3-benzothiazole-2-sulfonyl)-N-(1-cyanocy...)
Show SMILES FC(F)(F)[C@@H](N[C@@H](CS(=O)(=O)c1nc2ccccc2s1)C(=O)NC1(CC1)C#N)c1ccccc1
Show InChI InChI=1S/C22H19F3N4O3S2/c23-22(24,25)18(14-6-2-1-3-7-14)27-16(19(30)29-21(13-26)10-11-21)12-34(31,32)20-28-15-8-4-5-9-17(15)33-20/h1-9,16,18,27H,10-12H2,(H,29,30)/t16-,18-/m0/s1
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n/an/a 1.30n/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))
BDBM19507
PNG
((2R)-N-(1-cyanocyclopropyl)-3-{[(2-phenylphenyl)me...)
Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)Cc1ccccc1-c1ccccc1)C(=O)NC1(CC1)C#N)C(F)(F)F
Show InChI InChI=1S/C28H25F4N3O3S/c29-22-12-10-20(11-13-22)25(28(30,31)32)34-24(26(36)35-27(18-33)14-15-27)17-39(37,38)16-21-8-4-5-9-23(21)19-6-2-1-3-7-19/h1-13,24-25,34H,14-17H2,(H,35,36)/t24-,25-/m0/s1
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n/an/a 1.80n/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))
BDBM19496
PNG
((2R)-N-(1-cyanocyclopropyl)-3-methanesulfonyl-2-{[...)
Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C16H17F4N3O3S/c1-27(25,26)8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-/m0/s1
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n/an/a 1.80n/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))
BDBM19499
PNG
((2R)-N-(1-cyanocyclopropyl)-3-methanesulfonyl-2-{[...)
Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C16H18F3N3O3S/c1-26(24,25)9-12(14(23)22-15(10-20)7-8-15)21-13(16(17,18)19)11-5-3-2-4-6-11/h2-6,12-13,21H,7-9H2,1H3,(H,22,23)/t12-,13-/m0/s1
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n/an/a 2.5n/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))
BDBM19512
PNG
((2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazole-2-sulf...)
Show SMILES FC(F)(F)[C@@H](N[C@@H](CS(=O)(=O)c1nccs1)C(=O)NC1(CC1)C#N)c1ccccc1
Show InChI InChI=1S/C18H17F3N4O3S2/c19-18(20,21)14(12-4-2-1-3-5-12)24-13(15(26)25-17(11-22)6-7-17)10-30(27,28)16-23-8-9-29-16/h1-5,8-9,13-14,24H,6-7,10H2,(H,25,26)/t13-,14-/m0/s1
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n/an/a 5n/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))
BDBM19859
PNG
((2S)-N-(cyanomethyl)-3-cyclohexyl-2-(phenylformami...)
Show SMILES O=C(NCC#N)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
Show InChI InChI=1S/C18H23N3O2/c19-11-12-20-18(23)16(13-14-7-3-1-4-8-14)21-17(22)15-9-5-2-6-10-15/h2,5-6,9-10,14,16H,1,3-4,7-8,12-13H2,(H,20,23)(H,21,22)/t16-/m0/s1
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n/an/a 5.30n/a 10n/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


(Homo sapiens (Human))
BDBM19498
PNG
((2R)-N-(1-cyanocyclopropyl)-3-methanesulfonyl-2-{[...)
Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1cccc(F)c1)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C16H17F4N3O3S/c1-27(25,26)8-12(14(24)23-15(9-21)5-6-15)22-13(16(18,19)20)10-3-2-4-11(17)7-10/h2-4,7,12-13,22H,5-6,8H2,1H3,(H,23,24)/t12-,13-/m0/s1
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n/an/a 6.40n/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))
BDBM19793
PNG
((2S)-1-(5,6-dichloro-1H-1,3-benzodiazol-1-yl)-3,3-...)
Show SMILES C[C@H](NC(=O)O[C@H](Cn1cnc2cc(Cl)c(Cl)cc12)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
Show InChI InChI=1S/C23H27Cl2N5O5S/c1-14(19(31)11-28-36(33,34)21-7-5-6-8-26-21)29-22(32)35-20(23(2,3)4)12-30-13-27-17-9-15(24)16(25)10-18(17)30/h5-10,13-14,20,28H,11-12H2,1-4H3,(H,29,32)/t14-,20+/m0/s1
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n/an/a 7.90n/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))
BDBM19495
PNG
((2R)-N-(1-cyanocyclopropyl)-3-methanesulfonyl-2-{[...)
Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C22H21F4N3O3S/c1-33(31,32)12-18(20(30)29-21(13-27)10-11-21)28-19(22(24,25)26)16-4-2-14(3-5-16)15-6-8-17(23)9-7-15/h2-9,18-19,28H,10-12H2,1H3,(H,29,30)/t18-,19-/m0/s1
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n/an/a 10n/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))
BDBM19789
PNG
((2S)-3,3-dimethyl-1-{4-[4-(trifluoromethyl)phenyl]...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cn1cnc(c1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
Show InChI InChI=1S/C29H36F3N5O5S/c1-5-6-9-22(24(38)16-35-43(40,41)26-10-7-8-15-33-26)36-27(39)42-25(28(2,3)4)18-37-17-23(34-19-37)20-11-13-21(14-12-20)29(30,31)32/h7-8,10-15,17,19,22,25,35H,5-6,9,16,18H2,1-4H3,(H,36,39)/t22-,25+/m0/s1
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n/an/a 10n/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))
BDBM19794
PNG
((2S)-1-(5,6-dichloro-1H-1,3-benzodiazol-1-yl)-3,3-...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cn1cnc2cc(Cl)c(Cl)cc12)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
Show InChI InChI=1S/C26H33Cl2N5O5S/c1-5-6-9-19(22(34)14-31-39(36,37)24-10-7-8-11-29-24)32-25(35)38-23(26(2,3)4)15-33-16-30-20-12-17(27)18(28)13-21(20)33/h7-8,10-13,16,19,23,31H,5-6,9,14-15H2,1-4H3,(H,32,35)/t19-,23+/m0/s1
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n/an/a 10n/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))
BDBM19492
PNG
((2R)-2-{[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroeth...)
Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C16H17BrF3N3O3S/c1-27(25,26)8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-/m0/s1
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n/an/a 11n/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))
BDBM19791
PNG
((2S)-3,3-dimethyl-1-[3-(pyridin-4-yl)-1H-pyrazol-1...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cn1ccc(n1)-c1ccncc1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H36N6O5S/c1-5-6-9-22(23(34)18-30-39(36,37)25-10-7-8-14-29-25)31-26(35)38-24(27(2,3)4)19-33-17-13-21(32-33)20-11-15-28-16-12-20/h7-8,10-17,22,24,30H,5-6,9,18-19H2,1-4H3,(H,31,35)/t22-,24+/m0/s1
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n/an/a 11n/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


(Mus musculus (Mouse))
BDBM19859
PNG
((2S)-N-(cyanomethyl)-3-cyclohexyl-2-(phenylformami...)
Show SMILES O=C(NCC#N)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
Show InChI InChI=1S/C18H23N3O2/c19-11-12-20-18(23)16(13-14-7-3-1-4-8-14)21-17(22)15-9-5-2-6-10-15/h2,5-6,9-10,14,16H,1,3-4,7-8,12-13H2,(H,20,23)(H,21,22)/t16-/m0/s1
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n/an/a 13n/a 40n/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
Cathepsin S


(Homo sapiens (Human))
BDBM19792
PNG
((2S)-3,3-dimethyl-1-[3-(pyridin-3-yl)-1H-pyrazol-1...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cn1ccc(n1)-c1cccnc1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H36N6O5S/c1-5-6-11-22(23(34)18-30-39(36,37)25-12-7-8-15-29-25)31-26(35)38-24(27(2,3)4)19-33-16-13-21(32-33)20-10-9-14-28-17-20/h7-10,12-17,22,24,30H,5-6,11,18-19H2,1-4H3,(H,31,35)/t22-,24+/m0/s1
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n/an/a 15n/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))
BDBM19796
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)CNc1cccc(F)n1
Show InChI InChI=1S/C29H35F4N5O3/c1-5-6-8-22(23(39)17-34-26-10-7-9-25(30)36-26)35-27(40)41-24(28(2,3)4)18-38-16-15-21(37-38)19-11-13-20(14-12-19)29(31,32)33/h7,9-16,22,24H,5-6,8,17-18H2,1-4H3,(H,34,36)(H,35,40)/t22-,24+/m0/s1
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n/an/a 19n/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))
BDBM19782
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(2...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C)C(=O)CNS(=O)(=O)c1ccccn1
Show InChI InChI=1S/C24H28N4O6S/c1-15(2)12-18(28-24(31)21-13-17-8-4-5-9-20(17)34-21)23(30)27-16(3)19(29)14-26-35(32,33)22-10-6-7-11-25-22/h4-11,13,15-16,18,26H,12,14H2,1-3H3,(H,27,30)(H,28,31)/t16-,18-/m0/s1
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n/an/a 20n/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))
BDBM19790
PNG
((2S)-3,3-dimethyl-1-{4-[4-(trifluoromethyl)phenyl]...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cn1cc(cn1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
Show InChI InChI=1S/C29H36F3N5O5S/c1-5-6-9-23(24(38)17-35-43(40,41)26-10-7-8-15-33-26)36-27(39)42-25(28(2,3)4)19-37-18-21(16-34-37)20-11-13-22(14-12-20)29(30,31)32/h7-8,10-16,18,23,25,35H,5-6,9,17,19H2,1-4H3,(H,36,39)/t23-,25+/m0/s1
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n/an/a 26n/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))
BDBM19786
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)CNS(=O)(=O)c1ccccn1
Show InChI InChI=1S/C29H36F3N5O5S/c1-5-6-9-23(24(38)18-34-43(40,41)26-10-7-8-16-33-26)35-27(39)42-25(28(2,3)4)19-37-17-15-22(36-37)20-11-13-21(14-12-20)29(30,31)32/h7-8,10-17,23,25,34H,5-6,9,18-19H2,1-4H3,(H,35,39)/t23-,25+/m0/s1
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n/an/a 35n/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))
BDBM19521
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C16H20F3N3O/c1-11(2)10-13(15(23)21-9-8-20)22-14(16(17,18)19)12-6-4-3-5-7-12/h3-7,11,13-14,22H,9-10H2,1-2H3,(H,21,23)/t13-,14-/m0/s1
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n/an/a 36n/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 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19861
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-(phenylformamido)p...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)NCC#N
Show InChI InChI=1S/C15H19N3O2/c1-11(2)10-13(15(20)17-9-8-16)18-14(19)12-6-4-3-5-7-12/h3-7,11,13H,9-10H2,1-2H3,(H,17,20)(H,18,19)/t13-/m0/s1
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n/an/a 41n/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))
BDBM19522
PNG
((2S)-2-{[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroeth...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C16H19BrF3N3O/c1-10(2)9-13(15(24)22-8-7-21)23-14(16(18,19)20)11-3-5-12(17)6-4-11/h3-6,10,13-14,23H,8-9H2,1-2H3,(H,22,24)/t13-,14-/m0/s1
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n/an/a 54n/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 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19537
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccncc1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C21H23F3N4O/c1-14(2)13-18(20(29)27-12-9-25)28-19(21(22,23)24)17-5-3-15(4-6-17)16-7-10-26-11-8-16/h3-8,10-11,14,18-19,28H,12-13H2,1-2H3,(H,27,29)/t18-,19-/m0/s1
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n/an/a 62n/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 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19785
PNG
((2S)-3,3-dimethyl-1-{3-[4-(trifluoromethyl)phenyl]...)
Show SMILES C[C@H](NC(=O)O[C@H](Cn1ccc(n1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
Show InChI InChI=1S/C26H30F3N5O5S/c1-17(21(35)15-31-40(37,38)23-7-5-6-13-30-23)32-24(36)39-22(25(2,3)4)16-34-14-12-20(33-34)18-8-10-19(11-9-18)26(27,28)29/h5-14,17,22,31H,15-16H2,1-4H3,(H,32,36)/t17-,22+/m0/s1
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n/an/a 64n/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
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