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Compile Data Set for Download or QSAR

Found 92 hits with Last Name = 'leriche' and Initial = 't'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin K


(Homo sapiens (Human))
BDBM50306304
PNG
((S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)C(C)(C)O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C27H31F4N3O2/c1-24(2,28)15-21(23(35)34-26(16-32)13-14-26)33-22(27(29,30)31)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25(3,4)36/h5-12,21-22,33,36H,13-15H2,1-4H3,(H,34,35)/t21-,22-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306309
PNG
(1-(4'-((S)-1-((S)-1-(1-cyanocyclopropylamino)-4-fl...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(N)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C28H30F4N4O2/c1-25(2,29)15-21(23(37)36-26(16-33)11-12-26)35-22(28(30,31)32)19-5-3-17(4-6-19)18-7-9-20(10-8-18)27(13-14-27)24(34)38/h3-10,21-22,35H,11-15H2,1-2H3,(H2,34,38)(H,36,37)/t21-,22-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
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 |r|
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

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306306
PNG
((S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)C1(O)CC1)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C27H29F4N3O2/c1-24(2,28)15-21(23(35)34-25(16-32)11-12-25)33-22(27(29,30)31)19-5-3-17(4-6-19)18-7-9-20(10-8-18)26(36)13-14-26/h3-10,21-22,33,36H,11-15H2,1-2H3,(H,34,35)/t21-,22-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306307
PNG
((S)-2-((S)-1-(4'-((S)-1-amino-1-oxopropan-2-yl)bip...)
Show SMILES C[C@H](C(N)=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC(C)(C)F)C(=O)NC1(CC1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F4N4O2/c1-16(23(33)36)17-4-6-18(7-5-17)19-8-10-20(11-9-19)22(27(29,30)31)34-21(14-25(2,3)28)24(37)35-26(15-32)12-13-26/h4-11,16,21-22,34H,12-14H2,1-3H3,(H2,33,36)(H,35,37)/t16-,21-,22-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
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 |r|
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

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233032
PNG
((S)-4,4-difluoro-2-[(S)-2,2,2-trifluoro-1-(4'-meth...)
Show SMILES CC(F)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
Show InChI InChI=1S/C28H30F5N3O3S/c1-26(29,30)15-23(25(37)36-27(16-34,20-9-10-20)21-11-12-21)35-24(28(31,32)33)19-5-3-17(4-6-19)18-7-13-22(14-8-18)40(2,38)39/h3-8,13-14,20-21,23-24,35H,9-12,15H2,1-2H3,(H,36,37)/t23-,24-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306310
PNG
((S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S...)
Show SMILES Cc1csc(n1)-c1ccc(cc1)[C@H](N[C@@H](CC(C)(C)F)C(=O)NC1(CC1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C22H24F4N4OS/c1-13-11-32-19(28-13)15-6-4-14(5-7-15)17(22(24,25)26)29-16(10-20(2,3)23)18(31)30-21(12-27)8-9-21/h4-7,11,16-17,29H,8-10H2,1-3H3,(H,30,31)/t16-,17-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306305
PNG
((S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cn1)C1(O)CC1)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C26H28F4N4O2/c1-23(2,27)13-20(22(35)34-24(15-31)9-10-24)33-21(26(28,29)30)17-5-3-16(4-6-17)19-8-7-18(14-32-19)25(36)11-12-25/h3-8,14,20-21,33,36H,9-13H2,1-2H3,(H,34,35)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233039
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
Show InChI InChI=1S/C29H34F3N3O3S/c1-18(2)16-25(27(36)35-28(17-33,22-10-11-22)23-12-13-23)34-26(29(30,31)32)21-6-4-19(5-7-21)20-8-14-24(15-9-20)39(3,37)38/h4-9,14-15,18,22-23,25-26,34H,10-13,16H2,1-3H3,(H,35,36)/t25-,26-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233036
PNG
((2S,4S)-5,5,5-trifluoro-4-methyl-2-[(S)-2,2,2-trif...)
Show SMILES C[C@@H](C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C29H31F6N3O3S/c1-17(28(30,31)32)15-24(26(39)38-27(16-36,21-9-10-21)22-11-12-22)37-25(29(33,34)35)20-5-3-18(4-6-20)19-7-13-23(14-8-19)42(2,40)41/h3-8,13-14,17,21-22,24-25,37H,9-12,15H2,1-2H3,(H,38,39)/t17-,24-,25-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233034
PNG
((2S,4R)-5,5,5-trifluoro-4-methyl-2-[(S)-2,2,2-trif...)
Show SMILES C[C@H](C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C29H31F6N3O3S/c1-17(28(30,31)32)15-24(26(39)38-27(16-36,21-9-10-21)22-11-12-22)37-25(29(33,34)35)20-5-3-18(4-6-20)19-7-13-23(14-8-19)42(2,40)41/h3-8,13-14,17,21-22,24-25,37H,9-12,15H2,1-2H3,(H,38,39)/t17-,24+,25+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306311
PNG
((S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc2ncccc2c1)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C27H26F4N4O/c1-25(2,28)15-22(24(36)35-26(16-32)11-12-26)34-23(27(29,30)31)18-7-5-17(6-8-18)19-9-10-21-20(14-19)4-3-13-33-21/h3-10,13-14,22-23,34H,11-12,15H2,1-2H3,(H,35,36)/t22-,23-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306302
PNG
((S)-N-(1-cyanocyclopropyl)-2-((S)-1-(4'-((R)-2,2-d...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)[C@@H](O)C(F)F)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C26H27F6N3O2/c1-24(2,29)13-19(23(37)35-25(14-33)11-12-25)34-21(26(30,31)32)18-9-5-16(6-10-18)15-3-7-17(8-4-15)20(36)22(27)28/h3-10,19-22,34,36H,11-13H2,1-2H3,(H,35,37)/t19-,20+,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306303
PNG
((S)-N-(1-cyanocyclopropyl)-2-((S)-1-(4'-((S)-2,2-d...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)[C@H](O)C(F)F)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C26H27F6N3O2/c1-24(2,29)13-19(23(37)35-25(14-33)11-12-25)34-21(26(30,31)32)18-9-5-16(6-10-18)15-3-7-17(8-4-15)20(36)22(27)28/h3-10,19-22,34,36H,11-13H2,1-2H3,(H,35,37)/t19-,20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306308
PNG
(1-(6-(4-((S)-1-((S)-1-(1-cyanocyclopropylamino)-4-...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cn1)C1(CC1)C(N)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C27H29F4N5O2/c1-24(2,28)13-20(22(37)36-25(15-32)9-10-25)35-21(27(29,30)31)17-5-3-16(4-6-17)19-8-7-18(14-34-19)26(11-12-26)23(33)38/h3-8,14,20-21,35H,9-13H2,1-2H3,(H2,33,38)(H,36,37)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19778
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19778
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
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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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM50214542
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N
Show InChI InChI=1S/C30H32F3N3O3S/c1-20(2)17-27(29(37)35-25(19-34)18-21-7-5-4-6-8-21)36-28(30(31,32)33)24-11-9-22(10-12-24)23-13-15-26(16-14-23)40(3,38)39/h4-16,20,25,27-28,36H,17-18H2,1-3H3,(H,35,37)/t25-,27-,28-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233030
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)c1ccccc1 |w:30.31|
Show InChI InChI=1S/C29H30F3N3O3S/c1-19(2)17-25(28(36)35-26(18-33)22-7-5-4-6-8-22)34-27(29(30,31)32)23-11-9-20(10-12-23)21-13-15-24(16-14-21)39(3,37)38/h4-16,19,25-27,34H,17H2,1-3H3,(H,35,36)/t25-,26?,27-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
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 |r|
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

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50214540
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](C)C#N
Show InChI InChI=1S/C24H28F3N3O3S/c1-15(2)13-21(23(31)29-16(3)14-28)30-22(24(25,26)27)19-7-5-17(6-8-19)18-9-11-20(12-10-18)34(4,32)33/h5-12,15-16,21-22,30H,13H2,1-4H3,(H,29,31)/t16-,21-,22-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233031
PNG
((S)-n-(cyano-dicyclopropyl-methyl)-4,4,4-trifluoro...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C27H27F6N3O3S/c1-40(38,39)21-12-6-17(7-13-21)16-2-4-18(5-3-16)23(27(31,32)33)35-22(14-26(28,29)30)24(37)36-25(15-34,19-8-9-19)20-10-11-20/h2-7,12-13,19-20,22-23,35H,8-11,14H2,1H3,(H,36,37)/t22-,23-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19778
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L in human HepG2 cells


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306312
PNG
((S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(nc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C24H26F4N4O3S/c1-22(2,25)12-18(21(33)32-23(14-29)10-11-23)31-20(24(26,27)28)16-6-4-15(5-7-16)17-8-9-19(30-13-17)36(3,34)35/h4-9,13,18,20,31H,10-12H2,1-3H3,(H,32,33)/t18-,20-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
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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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233035
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C)(C)C#N
Show InChI InChI=1S/C25H30F3N3O3S/c1-16(2)14-21(23(32)31-24(3,4)15-29)30-22(25(26,27)28)19-8-6-17(7-9-19)18-10-12-20(13-11-18)35(5,33)34/h6-13,16,21-22,30H,14H2,1-5H3,(H,31,32)/t21-,22-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233040
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@H](Cc1ccccc1)C#N
Show InChI InChI=1S/C30H32F3N3O3S/c1-20(2)17-27(29(37)35-25(19-34)18-21-7-5-4-6-8-21)36-28(30(31,32)33)24-11-9-22(10-12-24)23-13-15-26(16-14-23)40(3,38)39/h4-16,20,25,27-28,36H,17-18H2,1-3H3,(H,35,37)/t25-,27+,28+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19778
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human ramos cells


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin C


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin Z


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin Z


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin (H and K)


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin H


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM19778
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B in human HepG2 cells


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50233038
PNG
((S)-4,4-dichloro-N-(cyano-dicyclopropyl-methyl)-2-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC(Cl)Cl)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C27H28Cl2F3N3O3S/c1-39(37,38)21-12-6-17(7-13-21)16-2-4-18(5-3-16)24(27(30,31)32)34-22(14-23(28)29)25(36)35-26(15-33,19-8-9-19)20-10-11-20/h2-7,12-13,19-20,22-24,34H,8-11,14H2,1H3,(H,35,36)/t22-,24-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233037
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CCC1)C1CCC1
Show InChI InChI=1S/C31H38F3N3O3S/c1-20(2)18-27(29(38)37-30(19-35,24-6-4-7-24)25-8-5-9-25)36-28(31(32,33)34)23-12-10-21(11-13-23)22-14-16-26(17-15-22)41(3,39)40/h10-17,20,24-25,27-28,36H,4-9,18H2,1-3H3,(H,37,38)/t27-,28-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50233032
PNG
((S)-4,4-difluoro-2-[(S)-2,2,2-trifluoro-1-(4'-meth...)
Show SMILES CC(F)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
Show InChI InChI=1S/C28H30F5N3O3S/c1-26(29,30)15-23(25(37)36-27(16-34,20-9-10-20)21-11-12-21)35-24(28(31,32)33)19-5-3-17(4-6-19)18-7-13-22(14-8-18)40(2,38)39/h3-8,13-14,20-21,23-24,35H,9-12,15H2,1-2H3,(H,36,37)/t23-,24-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50214542
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N
Show InChI InChI=1S/C30H32F3N3O3S/c1-20(2)17-27(29(37)35-25(19-34)18-21-7-5-4-6-8-21)36-28(30(31,32)33)24-11-9-22(10-12-24)23-13-15-26(16-14-23)40(3,38)39/h4-16,20,25,27-28,36H,17-18H2,1-3H3,(H,35,37)/t25-,27-,28-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human ramos cells


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
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 48n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L in human HepG2 cells


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50233036
PNG
((2S,4S)-5,5,5-trifluoro-4-methyl-2-[(S)-2,2,2-trif...)
Show SMILES C[C@@H](C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C29H31F6N3O3S/c1-17(28(30,31)32)15-24(26(39)38-27(16-36,21-9-10-21)22-11-12-22)37-25(29(33,34)35)20-5-3-18(4-6-20)19-7-13-23(14-8-19)42(2,40)41/h3-8,13-14,17,21-22,24-25,37H,9-12,15H2,1-2H3,(H,38,39)/t17-,24-,25-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
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 61n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B in human HepG2 cells


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50214542
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N
Show InChI InChI=1S/C30H32F3N3O3S/c1-20(2)17-27(29(37)35-25(19-34)18-21-7-5-4-6-8-21)36-28(30(31,32)33)24-11-9-22(10-12-24)23-13-15-26(16-14-23)40(3,38)39/h4-16,20,25,27-28,36H,17-18H2,1-3H3,(H,35,37)/t25-,27-,28-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50233031
PNG
((S)-n-(cyano-dicyclopropyl-methyl)-4,4,4-trifluoro...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C27H27F6N3O3S/c1-40(38,39)21-12-6-17(7-13-21)16-2-4-18(5-3-16)23(27(31,32)33)35-22(14-26(28,29)30)24(37)36-25(15-34,19-8-9-19)20-10-11-20/h2-7,12-13,19-20,22-23,35H,8-11,14H2,1H3,(H,36,37)/t22-,23-/m0/s1
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n/an/a 89n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
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 |r|
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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n/an/a 95n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human ramos cells


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
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