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Compile Data Set for Download or QSAR

Found 2748 hits Enz. Inhib. hit(s) with Target = 'Cathepsin K'   
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


(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 0.5n/a 5n/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))
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=1/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+/s2
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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))
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=1/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+/s2
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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=1/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+/s2
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n/an/a 0.300n/a 16n/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))
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=1/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+/s2
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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))
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=1/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-/s2
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n/an/a 0.100n/a 17n/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))
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=1/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-/s2
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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))
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=1/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+/s2
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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))
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=1/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+/s2
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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))
BDBM19906
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{5-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1c[nH]c(=O)cc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1/C21H21F2N3O2S/c1-29-14-4-2-13(3-5-14)18-12-26-19(27)10-16(18)15-6-7-21(22,23)11-17(15)20(28)25-9-8-24/h2-5,10,12,15,17H,6-7,9,11H2,1H3,(H,25,28)(H,26,27)/t15-,17+/s2
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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))
BDBM19906
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{5-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1c[nH]c(=O)cc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1/C21H21F2N3O2S/c1-29-14-4-2-13(3-5-14)18-12-26-19(27)10-16(18)15-6-7-21(22,23)11-17(15)20(28)25-9-8-24/h2-5,10,12,15,17H,6-7,9,11H2,1H3,(H,25,28)(H,26,27)/t15-,17+/s2
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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))
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=1/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-/s2
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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))
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=1/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-/s2
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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=1/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+/s2
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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=1/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+/s2
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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))
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=1/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-/s2
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n/an/a 0.400n/a 41n/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 9.5n/a 41n/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))
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=1/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-/s2
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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))
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=1/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-/s2
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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=1/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-/s2
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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))
BDBM19904
PNG
(4-[(1R,2R)-2-[(cyanomethyl)carbamoyl]-4,4-difluoro...)
Show SMILES CSc1ccc(cc1)C1=C(C=C[N]([O-])=C1)[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1/C21H21F2N3O2S/c1-29-15-4-2-14(3-5-15)19-13-26(28)11-7-17(19)16-6-8-21(22,23)12-18(16)20(27)25-10-9-24/h2-5,7,11,13,16,18H,6,8,10,12H2,1H3,(H-,25,27,28)/q-1/t16-,18+/s2
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n/an/a 5n/a 75n/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))
BDBM19904
PNG
(4-[(1R,2R)-2-[(cyanomethyl)carbamoyl]-4,4-difluoro...)
Show SMILES CSc1ccc(cc1)C1=C(C=C[N]([O-])=C1)[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1/C21H21F2N3O2S/c1-29-15-4-2-14(3-5-15)19-13-26(28)11-7-17(19)16-6-8-21(22,23)12-18(16)20(27)25-10-9-24/h2-5,7,11,13,16,18H,6,8,10,12H2,1H3,(H-,25,27,28)/q-1/t16-,18+/s2
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n/an/a 5n/a 75n/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))
BDBM19905
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{3-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1c(cc[nH]c1=O)[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1/C21H21F2N3O2S/c1-29-14-4-2-13(3-5-14)18-16(7-10-25-20(18)28)15-6-8-21(22,23)12-17(15)19(27)26-11-9-24/h2-5,7,10,15,17H,6,8,11-12H2,1H3,(H,25,28)(H,26,27)/t15-,17+/s2
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n/an/a 6n/a 84n/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))
BDBM19905
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{3-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1c(cc[nH]c1=O)[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N
Show InChI InChI=1/C21H21F2N3O2S/c1-29-14-4-2-13(3-5-14)18-16(7-10-25-20(18)28)15-6-8-21(22,23)12-17(15)19(27)26-11-9-24/h2-5,7,10,15,17H,6,8,11-12H2,1H3,(H,25,28)(H,26,27)/t15-,17+/s2
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n/an/a 8n/a 84n/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))
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 2.70n/a 97n/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))
BDBM19856
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)/t23-/s2
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n/an/a 33n/a 149n/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))
BDBM19858
PNG
(N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-4-(morpho...)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C20H26N4O3/c21-10-11-22-19(26)20(8-2-1-3-9-20)23-18(25)16-4-6-17(7-5-16)24-12-14-27-15-13-24/h4-7H,1-3,8-9,11-15H2,(H,22,26)(H,23,25)
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n/an/a 72n/a 580n/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


(Homo sapiens (Human))
BDBM50167296
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-ethylhyd...)
Show SMILES CCN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N
Show InChI InChI=1S/C13H23N3O2/c1-3-16(10-14)15-13(17)18-11(2)9-12-7-5-4-6-8-12/h11-12H,3-9H2,1-2H3,(H,15,17)/t11-/m0/s1
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0.00300n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167295
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-propylhy...)
Show SMILES CCCN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N
Show InChI InChI=1S/C14H25N3O2/c1-3-9-17(11-15)16-14(18)19-12(2)10-13-7-5-4-6-8-13/h12-13H,3-10H2,1-2H3,(H,16,18)/t12-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167302
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-isobutyl...)
Show SMILES CC(C)CN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N
Show InChI InChI=1S/C15H27N3O2/c1-12(2)10-18(11-16)17-15(19)20-13(3)9-14-7-5-4-6-8-14/h12-14H,4-10H2,1-3H3,(H,17,19)/t13-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
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0.00480n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Human cathepsin K


J Med Chem 44: 1380-95 (2001)


Article DOI: 10.1021/jm000481x
BindingDB Entry DOI: 10.7270/Q2QR4WDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM50167298
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-benzyl-2-cyanohy...)
Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(Cc1ccccc1)C#N
Show InChI InChI=1S/C18H25N3O2/c1-15(12-16-8-4-2-5-9-16)23-18(22)20-21(14-19)13-17-10-6-3-7-11-17/h3,6-7,10-11,15-16H,2,4-5,8-9,12-13H2,1H3,(H,20,22)/t15-/m0/s1
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0.00600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167303
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-butyl-2-cyanohyd...)
Show SMILES CCCCN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N
Show InChI InChI=1S/C15H27N3O2/c1-3-4-10-18(12-16)17-15(19)20-13(2)11-14-8-6-5-7-9-14/h13-14H,3-11H2,1-2H3,(H,17,19)/t13-/m0/s1
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0.00700n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167289
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-methylhy...)
Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(C)C#N
Show InChI InChI=1S/C12H21N3O2/c1-10(8-11-6-4-3-5-7-11)17-12(16)14-15(2)9-13/h10-11H,3-8H2,1-2H3,(H,14,16)/t10-/m0/s1
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0.00900n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19770
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]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/s2
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0.00990 -62.2n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM50335280
PNG
(CHEMBL1651354 | N-(Benzylcarbamoyl)-leucyl-methyla...)
Show SMILES CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C#N
Show InChI InChI=1/C17H25N5O2/c1-13(2)10-15(16(23)22(4)21(3)12-18)20-17(24)19-11-14-8-6-5-7-9-14/h5-9,13,15H,10-11H2,1-4H3,(H2,19,20,24)/t15-/s2
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0.0110n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay


J Med Chem 54: 396-400 (2011)


Article DOI: 10.1021/jm101272p
BindingDB Entry DOI: 10.7270/Q2PV6MC3
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50335281
PNG
(CHEMBL1651355 | N-(Phenylcarbamoyl)-leucyl-methyla...)
Show SMILES CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)N(C)C#N
Show InChI InChI=1/C16H23N5O2/c1-12(2)10-14(15(22)21(4)20(3)11-17)19-16(23)18-13-8-6-5-7-9-13/h5-9,12,14H,10H2,1-4H3,(H2,18,19,23)/t14-/s2
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0.0170n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay


J Med Chem 54: 396-400 (2011)


Article DOI: 10.1021/jm101272p
BindingDB Entry DOI: 10.7270/Q2PV6MC3
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167290
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-isopropy...)
Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(C#N)C(C)C
Show InChI InChI=1S/C14H25N3O2/c1-11(2)17(10-15)16-14(18)19-12(3)9-13-7-5-4-6-8-13/h11-13H,4-9H2,1-3H3,(H,16,18)/t12-/m0/s1
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0.0190n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50335285
PNG
(CHEMBL1651350 | N-{4-[5-(2-Thienyl)-1,2,4-oxadiazo...)
Show SMILES CC(C)C[C@H](NC(=O)Nc1ccc(cc1)-c1noc(n1)-c1cccs1)C(=O)N(C)N(C)C#N
Show InChI InChI=1/C22H25N7O3S/c1-14(2)12-17(21(30)29(4)28(3)13-23)25-22(31)24-16-9-7-15(8-10-16)19-26-20(32-27-19)18-6-5-11-33-18/h5-11,14,17H,12H2,1-4H3,(H2,24,25,31)/t17-/s2
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0.0220n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay


J Med Chem 54: 396-400 (2011)


Article DOI: 10.1021/jm101272p
BindingDB Entry DOI: 10.7270/Q2PV6MC3
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167288
PNG
((1S)-1-benzylpropyl 2-cyano-2-methylhydrazinecarbo...)
Show SMILES CC[C@@H](Cc1ccccc1)OC(=O)NN(C)C#N
Show InChI InChI=1S/C13H17N3O2/c1-3-12(9-11-7-5-4-6-8-11)18-13(17)15-16(2)10-14/h4-8,12H,3,9H2,1-2H3,(H,15,17)/t12-/m0/s1
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0.0320n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50335289
PNG
(CHEMBL1651361 | N-{4-[5-(2-Thienyl)-1,2,4-oxadiazo...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)-c1noc(n1)-c1cccs1)C(=O)N(C)N(C)C#N
Show InChI InChI=1/C22H24N6O3S/c1-14(2)12-17(22(30)28(4)27(3)13-23)24-20(29)16-9-7-15(8-10-16)19-25-21(31-26-19)18-6-5-11-32-18/h5-11,14,17H,12H2,1-4H3,(H,24,29)/t17-/s2
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0.0320n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay


J Med Chem 54: 396-400 (2011)


Article DOI: 10.1021/jm101272p
BindingDB Entry DOI: 10.7270/Q2PV6MC3
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
Show InChI InChI=1/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+/s2
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0.0410 -58.7n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM50335284
PNG
(CHEMBL1651349 | N-[4-(5-Methyl-1,2,4-oxadiazol-3-y...)
Show SMILES CC(C)C[C@H](NC(=O)Nc1ccc(cc1)-c1noc(C)n1)C(=O)N(C)N(C)C#N
Show InChI InChI=1/C19H25N7O3/c1-12(2)10-16(18(27)26(5)25(4)11-20)23-19(28)22-15-8-6-14(7-9-15)17-21-13(3)29-24-17/h6-9,12,16H,10H2,1-5H3,(H2,22,23,28)/t16-/s2
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0.0450n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay


J Med Chem 54: 396-400 (2011)


Article DOI: 10.1021/jm101272p
BindingDB Entry DOI: 10.7270/Q2PV6MC3
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50304794
PNG
((S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
Show InChI InChI=1/C17H24N4O3/c1-13(2)10-15(16(22)21(4)20(3)12-18)19-17(23)24-11-14-8-6-5-7-9-14/h5-9,13,15H,10-11H2,1-4H3,(H,19,23)/t15-/s2
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0.0640n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay


J Med Chem 54: 396-400 (2011)


Article DOI: 10.1021/jm101272p
BindingDB Entry DOI: 10.7270/Q2PV6MC3
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50335278
PNG
(CHEMBL1651352 | N-(Benzyloxycarbonyl)-cyclohexylal...)
Show SMILES CN(C#N)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
Show InChI InChI=1/C20H28N4O3/c1-23(15-21)24(2)19(25)18(13-16-9-5-3-6-10-16)22-20(26)27-14-17-11-7-4-8-12-17/h4,7-8,11-12,16,18H,3,5-6,9-10,13-14H2,1-2H3,(H,22,26)/t18-/s2
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0.0710n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay


J Med Chem 54: 396-400 (2011)


Article DOI: 10.1021/jm101272p
BindingDB Entry DOI: 10.7270/Q2PV6MC3
More data for this
Ligand-Target Pair
Cathepsin K


(Rattus norvegicus)
BDBM50167288
PNG
((1S)-1-benzylpropyl 2-cyano-2-methylhydrazinecarbo...)
Show SMILES CC[C@@H](Cc1ccccc1)OC(=O)NN(C)C#N
Show InChI InChI=1S/C13H17N3O2/c1-3-12(9-11-7-5-4-6-8-11)18-13(17)15-16(2)10-14/h4-8,12H,3,9H2,1-2H3,(H,15,17)/t12-/m0/s1
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0.0720n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against rat cathepsin K


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50335283
PNG
(CHEMBL1651357 | N-{4-[5-(2-Thienyl)-1,2,4-oxadiazo...)
Show SMILES CC(C)C[C@H](NC(=O)NCc1ccc(cc1)-c1noc(n1)-c1cccs1)C(=O)N(C)N(C)C#N
Show InChI InChI=1/C23H27N7O3S/c1-15(2)12-18(22(31)30(4)29(3)14-24)26-23(32)25-13-16-7-9-17(10-8-16)20-27-21(33-28-20)19-6-5-11-34-19/h5-11,15,18H,12-13H2,1-4H3,(H2,25,26,32)/t18-/s2
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0.0720n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay


J Med Chem 54: 396-400 (2011)


Article DOI: 10.1021/jm101272p
BindingDB Entry DOI: 10.7270/Q2PV6MC3
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50335282
PNG
(CHEMBL1651356 | N-[4-(5-Methyl-1,2,4-oxadiazol-3-y...)
Show SMILES CC(C)C[C@H](NC(=O)NCc1ccc(cc1)-c1noc(C)n1)C(=O)N(C)N(C)C#N
Show InChI InChI=1/C20H27N7O3/c1-13(2)10-17(19(28)27(5)26(4)12-21)24-20(29)22-11-15-6-8-16(9-7-15)18-23-14(3)30-25-18/h6-9,13,17H,10-11H2,1-5H3,(H2,22,24,29)/t17-/s2
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0.110n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay


J Med Chem 54: 396-400 (2011)


Article DOI: 10.1021/jm101272p
BindingDB Entry DOI: 10.7270/Q2PV6MC3
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19775
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]1C[C@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21-/s2
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0.140 -55.7n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM50304793
PNG
((S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-1-ox...)
Show SMILES CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1/C20H22N4O3/c1-23(15-21)24(2)19(25)18(13-16-9-5-3-6-10-16)22-20(26)27-14-17-11-7-4-8-12-17/h3-12,18H,13-14H2,1-2H3,(H,22,26)/t18-/s2
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0.140n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay


J Med Chem 54: 396-400 (2011)


Article DOI: 10.1021/jm101272p
BindingDB Entry DOI: 10.7270/Q2PV6MC3
More data for this
Ligand-Target Pair
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