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Compile Data Set for Download or QSAR

Found 173 hits of Enz. Inhib. data with enzyme = 'Cathepsin K' and Substrate = 'BDBM19480'   
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 K


(Oryctolagus cuniculus (rabbit))
BDBM19518
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)N1CCNCC1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C26H32F3N5O/c1-18(2)17-23(25(35)32-12-11-30)33-24(26(27,28)29)21-5-3-19(4-6-21)20-7-9-22(10-8-20)34-15-13-31-14-16-34/h3-10,18,23-24,31,33H,12-17H2,1-2H3,(H,32,35)/t23-,24-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19530
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES COc1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F
Show InChI InChI=1S/C23H26F3N3O2/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(31-3)11-9-17/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19524
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccccc1F)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C22H23F4N3O/c1-14(2)13-19(21(30)28-12-11-27)29-20(22(24,25)26)16-9-7-15(8-10-16)17-5-3-4-6-18(17)23/h3-10,14,19-20,29H,12-13H2,1-2H3,(H,28,30)/t19-,20-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19908
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-methyl-4...)
Show SMILES CSc1ccc(cc1)-c1nc(C)sc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C20H21F2N3OS2/c1-12-25-17(13-3-5-14(27-2)6-4-13)18(28-12)15-7-8-20(21,22)11-16(15)19(26)24-10-9-23/h3-6,15-16H,7-8,10-11H2,1-2H3,(H,24,26)/t15-,16-/m1/s1
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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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19538
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccsc1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C20H22F3N3OS/c1-13(2)11-17(19(27)25-9-8-24)26-18(20(21,22)23)15-5-3-14(4-6-15)16-7-10-28-12-16/h3-7,10,12-13,17-18,26H,9,11H2,1-2H3,(H,25,27)/t17-,18-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19544
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)-c1ccncc1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C27H27F3N4O/c1-18(2)17-24(26(35)33-16-13-31)34-25(27(28,29)30)23-9-7-20(8-10-23)19-3-5-21(6-4-19)22-11-14-32-15-12-22/h3-12,14-15,18,24-25,34H,16-17H2,1-2H3,(H,33,35)/t24-,25-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19533
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C22H25F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,12-13H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19532
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CSc1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F
Show InChI InChI=1S/C23H26F3N3OS/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(31-3)11-9-17/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19523
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccccc1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C22H24F3N3O/c1-15(2)14-19(21(29)27-13-12-26)28-20(22(23,24)25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-20,28H,13-14H2,1-2H3,(H,27,29)/t19-,20-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19489
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19489
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19908
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-methyl-4...)
Show SMILES CSc1ccc(cc1)-c1nc(C)sc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C20H21F2N3OS2/c1-12-25-17(13-3-5-14(27-2)6-4-13)18(28-12)15-7-8-20(21,22)11-16(15)19(26)24-10-9-23/h3-6,15-16H,7-8,10-11H2,1-2H3,(H,24,26)/t15-,16-/m1/s1
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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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19854
PNG
(CHEMBL426819 | CRA-013783/L-006235 | N-{1-[(cyanom...)
Show SMILES CN1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31)
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n/an/a 0.25n/an/an/an/a5.522



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 K


(Oryctolagus cuniculus (rabbit))
BDBM19847
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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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 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19491
PNG
((2S)-N-(1-cyanocyclopropyl)-4-methyl-2-{[(1S)-2,2,...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C25H28F3N3O3S/c1-16(2)14-21(23(32)31-24(15-29)12-13-24)30-22(25(26,27)28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)35(3,33)34/h4-11,16,21-22,30H,12-14H2,1-3H3,(H,31,32)/t21-,22-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19847
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19847
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19529
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(C)cc1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C23H26F3N3O/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)19-10-8-18(9-11-19)17-6-4-16(3)5-7-17/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19539
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1nccs1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C19H21F3N4OS/c1-12(2)11-15(17(27)24-8-7-23)26-16(19(20,21)22)13-3-5-14(6-4-13)18-25-9-10-28-18/h3-6,9-10,12,15-16,26H,8,11H2,1-2H3,(H,24,27)/t15-,16-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19534
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1cccc(c1)S(C)(=O)=O)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C23H26F3N3O3S/c1-15(2)13-20(22(30)28-12-11-27)29-21(23(24,25)26)17-9-7-16(8-10-17)18-5-4-6-19(14-18)33(3,31)32/h4-10,14-15,20-21,29H,12-13H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
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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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19847
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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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 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19909
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{1-methyl-4...)
Show SMILES CSc1ccc(cc1)-c1cn(C)nc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C20H22F2N4OS/c1-26-12-17(13-3-5-14(28-2)6-4-13)18(25-26)15-7-8-20(21,22)11-16(15)19(27)24-10-9-23/h3-6,12,15-16H,7-8,10-11H2,1-2H3,(H,24,27)/t15-,16-/m1/s1
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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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19542
PNG
((2S)-2-{[(1S)-1-[4-(1H-1,3-benzodiazol-4-yl)phenyl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1cccc2[nH]cnc12)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C23H24F3N5O/c1-14(2)12-19(22(32)28-11-10-27)31-21(23(24,25)26)16-8-6-15(7-9-16)17-4-3-5-18-20(17)30-13-29-18/h3-9,13-14,19,21,31H,11-12H2,1-2H3,(H,28,32)(H,29,30)/t19-,21-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19909
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{1-methyl-4...)
Show SMILES CSc1ccc(cc1)-c1cn(C)nc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C20H22F2N4OS/c1-26-12-17(13-3-5-14(28-2)6-4-13)18(25-26)15-7-8-20(21,22)11-16(15)19(27)24-10-9-23/h3-6,12,15-16H,7-8,10-11H2,1-2H3,(H,24,27)/t15-,16-/m1/s1
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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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19847
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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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 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19847
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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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 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19845
PNG
((1R,2S)-N-(cyanomethyl)-2-[(Z)-2-[4-(methylsulfany...)
Show SMILES CSc1ccc(\C=C/[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
Show InChI InChI=1S/C18H22N2OS/c1-22-16-10-7-14(8-11-16)6-9-15-4-2-3-5-17(15)18(21)20-13-12-19/h6-11,15,17H,2-5,13H2,1H3,(H,20,21)/b9-6-/t15-,17+/m0/s1
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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 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19525
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1cccc(F)c1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C22H23F4N3O/c1-14(2)12-19(21(30)28-11-10-27)29-20(22(24,25)26)16-8-6-15(7-9-16)17-4-3-5-18(23)13-17/h3-9,13-14,19-20,29H,11-12H2,1-2H3,(H,28,30)/t19-,20-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19847
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19847
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19854
PNG
(CHEMBL426819 | CRA-013783/L-006235 | N-{1-[(cyanom...)
Show SMILES CN1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31)
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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 K


(Oryctolagus cuniculus (rabbit))
BDBM19851
PNG
((1R,2R)-5,5-dichloro-N-(cyanomethyl)-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(Cl)(Cl)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C22H22Cl2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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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 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19851
PNG
((1R,2R)-5,5-dichloro-N-(cyanomethyl)-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(Cl)(Cl)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C22H22Cl2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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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 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19526
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(F)cc1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C22H23F4N3O/c1-14(2)13-19(21(30)28-12-11-27)29-20(22(24,25)26)17-5-3-15(4-6-17)16-7-9-18(23)10-8-16/h3-10,14,19-20,29H,12-13H2,1-2H3,(H,28,30)/t19-,20-/m0/s1
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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 K


(Oryctolagus cuniculus (rabbit))
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 0.800n/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 ...


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 K


(Oryctolagus cuniculus (rabbit))
BDBM19531
PNG
((2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(4-cyanophenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)C#N)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C23H23F3N4O/c1-15(2)13-20(22(31)29-12-11-27)30-21(23(24,25)26)19-9-7-18(8-10-19)17-5-3-16(14-28)4-6-17/h3-10,15,20-21,30H,12-13H2,1-2H3,(H,29,31)/t20-,21-/m0/s1
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n/an/a 0.900n/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 ...


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 K


(Oryctolagus cuniculus (rabbit))
BDBM19902
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{3-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1cnccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C21H21F2N3OS/c1-28-15-4-2-14(3-5-15)19-13-25-10-7-17(19)16-6-8-21(22,23)12-18(16)20(27)26-11-9-24/h2-5,7,10,13,16,18H,6,8,11-12H2,1H3,(H,26,27)/t16-,18+/m0/s1
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n/an/a 1n/a 18n/an/a5.522



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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19903
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ncccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C21H21F2N3OS/c1-28-15-6-4-14(5-7-15)19-17(3-2-11-25-19)16-8-9-21(22,23)13-18(16)20(27)26-12-10-24/h2-7,11,16,18H,8-9,12-13H2,1H3,(H,26,27)/t16-,18+/m0/s1
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n/an/a 1n/a 10n/an/a5.522



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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19902
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{3-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1cnccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C21H21F2N3OS/c1-28-15-4-2-14(3-5-15)19-13-25-10-7-17(19)16-6-8-21(22,23)12-18(16)20(27)26-11-9-24/h2-5,7,10,13,16,18H,6,8,11-12H2,1H3,(H,26,27)/t16-,18+/m0/s1
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n/an/a 1n/a 18n/an/a5.522



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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19903
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ncccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C21H21F2N3OS/c1-28-15-6-4-14(5-7-15)19-17(3-2-11-25-19)16-8-9-21(22,23)13-18(16)20(27)26-12-10-24/h2-7,11,16,18H,8-9,12-13H2,1H3,(H,26,27)/t16-,18+/m0/s1
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n/an/a 1n/a 10n/an/a5.522



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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19527
PNG
((2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,4-difluoroph...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(F)c(F)c1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C22H22F5N3O/c1-13(2)11-19(21(31)29-10-9-28)30-20(22(25,26)27)15-5-3-14(4-6-15)16-7-8-17(23)18(24)12-16/h3-8,12-13,19-20,30H,10-11H2,1-2H3,(H,29,31)/t19-,20-/m0/s1
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n/an/a 1.10n/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 ...


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 K


(Oryctolagus cuniculus (rabbit))
BDBM19543
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C29H30F3N3O3S/c1-19(2)18-26(28(36)34-17-16-33)35-27(29(30,31)32)24-10-8-22(9-11-24)20-4-6-21(7-5-20)23-12-14-25(15-13-23)39(3,37)38/h4-15,19,26-27,35H,17-18H2,1-3H3,(H,34,36)/t26-,27-/m0/s1
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n/an/a 1.20n/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 ...


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 K


(Oryctolagus cuniculus (rabbit))
BDBM19855
PNG
(Balicatib | CHEMBL371064 | N-[1-(cyanomethylcarbam...)
Show SMILES CCCN1CCN(CC1)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
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n/an/a 1.40n/an/an/an/a5.522



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 K


(Oryctolagus cuniculus (rabbit))
BDBM19536
PNG
((2S)-2-{[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroe...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)C(=O)c1ccccc1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C23H24F3N3O2/c1-15(2)14-19(22(31)28-13-12-27)29-21(23(24,25)26)18-10-8-17(9-11-18)20(30)16-6-4-3-5-7-16/h3-11,15,19,21,29H,13-14H2,1-2H3,(H,28,31)/t19-,21-/m0/s1
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n/an/a 1.5n/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 ...


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 K


(Oryctolagus cuniculus (rabbit))
BDBM19844
PNG
((1R,2S)-N-(cyanomethyl)-2-{2-[4-(methylsulfanyl)ph...)
Show SMILES CSc1ccc(CC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
Show InChI InChI=1S/C18H24N2OS/c1-22-16-10-7-14(8-11-16)6-9-15-4-2-3-5-17(15)18(21)20-13-12-19/h7-8,10-11,15,17H,2-6,9,13H2,1H3,(H,20,21)/t15-,17+/m0/s1
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n/an/a 1.70n/an/an/an/a5.522



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 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19901
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-(4-{4-[(flu...)
Show SMILES FCSc1ccc(cc1)-c1ccncc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C21H20F3N3OS/c22-13-29-15-3-1-14(2-4-15)16-6-9-26-12-19(16)17-5-7-21(23,24)11-18(17)20(28)27-10-8-25/h1-4,6,9,12,17-18H,5,7,10-11,13H2,(H,27,28)/t17-,18-/m1/s1
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n/an/a 2n/a 58n/an/a5.522



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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19901
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-(4-{4-[(flu...)
Show SMILES FCSc1ccc(cc1)-c1ccncc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C21H20F3N3OS/c22-13-29-15-3-1-14(2-4-15)16-6-9-26-12-19(16)17-5-7-21(23,24)11-18(17)20(28)27-10-8-25/h1-4,6,9,12,17-18H,5,7,10-11,13H2,(H,27,28)/t17-,18-/m1/s1
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n/an/a 2n/a 58n/an/a5.522



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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19907
PNG
((1R,2R)-2-{1-benzyl-5-[4-(methylsulfanyl)phenyl]-1...)
Show SMILES CSc1ccc(cc1)-c1c(nnn1Cc1ccccc1)[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1S/C25H25F2N5OS/c1-34-19-9-7-18(8-10-19)23-22(30-31-32(23)16-17-5-3-2-4-6-17)20-11-12-25(26,27)15-21(20)24(33)29-14-13-28/h2-10,20-21H,11-12,14-16H2,1H3,(H,29,33)/t20-,21-/m1/s1
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n/an/a 2n/a 33n/an/a5.522



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: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19857
PNG
(N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-4-[2-(mor...)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)-c1csc(n1)N1CCOCC1
Show InChI InChI=1S/C23H27N5O3S/c24-10-11-25-21(30)23(8-2-1-3-9-23)27-20(29)18-6-4-17(5-7-18)19-16-32-22(26-19)28-12-14-31-15-13-28/h4-7,16H,1-3,8-9,11-15H2,(H,25,30)(H,27,29)
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n/an/a 2.30n/an/an/an/a5.522



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
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