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Compile Data Set for Download or QSAR

Found 253 hits Enz. Inhib. hit(s) with Target = 'Cathepsin K'   
Target
(Institution)
LigandTarget
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))
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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n/an/a<0.00500n/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 ...


Citation and Details
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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n/an/a 0.100n/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 ...


Citation and Details
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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n/an/a 0.100n/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 ...


Citation and Details
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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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 ...


Citation and Details
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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n/an/a 0.200n/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 ...


Citation and Details
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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n/an/a 0.200n/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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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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n/an/a 0.200n/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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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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n/an/a 0.280n/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 ...


Citation and Details
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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n/an/a 0.300n/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 ...


Citation and Details
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 ...


Citation and Details
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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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 ...


Citation and Details
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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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 ...


Citation and Details
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 ...


Citation and Details
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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n/an/a 0.300n/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 ...


Citation and Details
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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n/an/a 0.300n/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 ...


Citation and Details
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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n/an/a 0.320n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


Citation and Details
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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n/an/a 0.320n/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 ...


Citation and Details
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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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 ...


Citation and Details
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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n/an/a 0.400n/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 ...


Citation and Details
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 ...


Citation and Details
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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n/an/a 0.410n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


Citation and Details
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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n/an/a 0.460n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
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
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


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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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n/an/a 0.580n/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 ...


Citation and Details
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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n/an/a 0.590n/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 ...


Citation and Details
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 ...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Canis familiaris)
BDBM50395256
PNG
(CHEMBL2163587)
Show SMILES COc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C24H28N4O3/c1-31-20-8-4-7-15-18-13-28(12-9-19(18)26-21(15)20)23(30)17-6-3-2-5-16(17)22(29)27-24(14-25)10-11-24/h4,7-8,16-17,26H,2-3,5-6,9-13H2,1H3,(H,27,29)/t16-,17-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of dog recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay


Citation and Details
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/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 ...


Citation and Details
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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n/an/a 0.800n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


Citation and Details
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/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 ...


Citation and Details
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 ...


Citation and Details
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
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 1n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50150528
PNG
((S)-4-Methyl-2-[4-(4-piperazin-1-yl-phenyl)-thioph...)
Show SMILES CC(C)C[C@H](Nc1cscc1-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C22H29N5OS/c1-16(2)13-20(22(28)25-8-7-23)26-21-15-29-14-19(21)17-3-5-18(6-4-17)27-11-9-24-10-12-27/h3-6,14-16,20,24,26H,8-13H2,1-2H3,(H,25,28)/t20-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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 ...


Citation and Details
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/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 ...


Citation and Details
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/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 ...


Citation and Details
More data for this
Ligand-Target Pair
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