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Compile Data Set for Download or QSAR

Found 100 hits of Enz. Inhib. data with enzyme = 'Cathepsin (B and K)' and Substrate = 'BDBM19517'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin (B and K)


(Homo sapiens)
BDBM19495
PNG
((2R)-N-(1-cyanocyclopropyl)-3-methanesulfonyl-2-{[...)
Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C22H21F4N3O3S/c1-33(31,32)12-18(20(30)29-21(13-27)10-11-21)28-19(22(24,25)26)16-4-2-14(3-5-16)15-6-8-17(23)9-7-15/h2-9,18-19,28H,10-12H2,1H3,(H,29,30)/t18-,19-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19492
PNG
((2R)-2-{[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroeth...)
Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C16H17BrF3N3O3S/c1-27(25,26)8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-/m0/s1
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n/an/a 282n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19501
PNG
((2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethane)...)
Show SMILES FC(F)(F)[C@@H](N[C@@H](CS(=O)(=O)CC1CC1)C(=O)NC1(CC1)C#N)c1ccccc1
Show InChI InChI=1S/C19H22F3N3O3S/c20-19(21,22)16(14-4-2-1-3-5-14)24-15(11-29(27,28)10-13-6-7-13)17(26)25-18(12-23)8-9-18/h1-5,13,15-16,24H,6-11H2,(H,25,26)/t15-,16-/m0/s1
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n/an/a 287n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19500
PNG
((2R)-N-(1-cyanocyclopropyl)-3-[(2-methylpropane)su...)
Show SMILES CC(C)CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C19H23F4N3O3S/c1-12(2)9-30(28,29)10-15(17(27)26-18(11-24)7-8-18)25-16(19(21,22)23)13-3-5-14(20)6-4-13/h3-6,12,15-16,25H,7-10H2,1-2H3,(H,26,27)/t15-,16-/m0/s1
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n/an/a 337n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19891
PNG
((2R)-2-{3-[4-(4-tert-butylpiperazin-1-yl)phenyl]ph...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCN(CC1)C(C)(C)C
Show InChI InChI=1S/C28H38N4O/c1-21(2)19-26(27(33)30-14-13-29)24-8-6-7-23(20-24)22-9-11-25(12-10-22)31-15-17-32(18-16-31)28(3,4)5/h6-12,20-21,26H,14-19H2,1-5H3,(H,30,33)/t26-/m1/s1
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n/an/a 379n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19493
PNG
((2R)-2-{[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroeth...)
Show SMILES CSC[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C16H17BrF3N3OS/c1-25-8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-/m0/s1
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n/an/a 417n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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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n/an/a 483n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19890
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-(3-{4-[4-(2-oxopro...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCN(CC(C)=O)CC1
Show InChI InChI=1S/C27H34N4O2/c1-20(2)17-26(27(33)29-12-11-28)24-6-4-5-23(18-24)22-7-9-25(10-8-22)31-15-13-30(14-16-31)19-21(3)32/h4-10,18,20,26H,12-17,19H2,1-3H3,(H,29,33)/t26-/m1/s1
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n/an/a 550n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19886
PNG
(N-(cyanomethyl)-4-methyl-2-{3-[4-(1,2,3,6-tetrahyd...)
Show SMILES CC(C)CC(C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)C1=CCNCC1
Show InChI InChI=1S/C25H29N3O/c1-18(2)16-24(25(29)28-15-12-26)23-5-3-4-22(17-23)20-8-6-19(7-9-20)21-10-13-27-14-11-21/h3-10,17-18,24,27H,11,13-16H2,1-2H3,(H,28,29)
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n/an/a 554n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19502
PNG
((2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethane)...)
Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)CC1CC1)C(=O)NC1(CC1)C#N)C(F)(F)F
Show InChI InChI=1S/C19H21F4N3O3S/c20-14-5-3-13(4-6-14)16(19(21,22)23)25-15(10-30(28,29)9-12-1-2-12)17(27)26-18(11-24)7-8-18/h3-6,12,15-16,25H,1-2,7-10H2,(H,26,27)/t15-,16-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19887
PNG
(N-(cyanomethyl)-4-methyl-2-{3-[4-(piperidin-4-yl)p...)
Show SMILES CC(C)CC(C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C25H31N3O/c1-18(2)16-24(25(29)28-15-12-26)23-5-3-4-22(17-23)20-8-6-19(7-9-20)21-10-13-27-14-11-21/h3-9,17-18,21,24,27H,10-11,13-16H2,1-2H3,(H,28,29)
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n/an/a 1.08E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 1.10E+3n/a 17n/an/a6.022



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 (B and K)


(Homo sapiens)
BDBM19496
PNG
((2R)-N-(1-cyanocyclopropyl)-3-methanesulfonyl-2-{[...)
Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C16H17F4N3O3S/c1-27(25,26)8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 1.11E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 1.16E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19882
PNG
(N-(cyanomethyl)-4-methyl-2-{3-[2-(piperazin-1-yl)p...)
Show SMILES CC(C)CC(C(=O)NCC#N)c1cccc(c1)-c1ccccc1N1CCNCC1
Show InChI InChI=1S/C24H30N4O/c1-18(2)16-22(24(29)27-11-10-25)20-7-5-6-19(17-20)21-8-3-4-9-23(21)28-14-12-26-13-15-28/h3-9,17-18,22,26H,11-16H2,1-2H3,(H,27,29)
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n/an/a 1.25E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19505
PNG
((2R)-N-(1-cyanocyclopropyl)-3-{[(2,3-difluoropheny...)
Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)Cc1cccc(F)c1F)C(=O)NC1(CC1)C#N)C(F)(F)F
Show InChI InChI=1S/C22H19F6N3O3S/c23-15-6-4-13(5-7-15)19(22(26,27)28)30-17(20(32)31-21(12-29)8-9-21)11-35(33,34)10-14-2-1-3-16(24)18(14)25/h1-7,17,19,30H,8-11H2,(H,31,32)/t17-,19-/m0/s1
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n/an/a 1.32E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 1.34E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 1.40E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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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n/an/a 1.56E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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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n/an/a 1.61E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 1.66E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19869
PNG
(N-(cyanomethyl)-4-methyl-2-{3-[4-(morpholin-4-yl)p...)
Show SMILES CC(C)CC(C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C24H29N3O2/c1-18(2)16-23(24(28)26-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)27-12-14-29-15-13-27/h3-9,17-18,23H,11-16H2,1-2H3,(H,26,28)
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n/an/a 1.74E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19504
PNG
((2R)-N-(1-cyanocyclopropyl)-3-{[(2,3-difluoropheny...)
Show SMILES Fc1cccc(CS(=O)(=O)C[C@H](N[C@@H](c2ccccc2)C(F)(F)F)C(=O)NC2(CC2)C#N)c1F
Show InChI InChI=1S/C22H20F5N3O3S/c23-16-8-4-7-15(18(16)24)11-34(32,33)12-17(20(31)30-21(13-28)9-10-21)29-19(22(25,26)27)14-5-2-1-3-6-14/h1-8,17,19,29H,9-12H2,(H,30,31)/t17-,19-/m0/s1
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n/an/a 1.84E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 1.87E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19861
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-(phenylformamido)p...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)NCC#N
Show InChI InChI=1S/C15H19N3O2/c1-11(2)10-13(15(20)17-9-8-16)18-14(19)12-6-4-3-5-7-12/h3-7,11,13H,9-10H2,1-2H3,(H,17,20)(H,18,19)/t13-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19499
PNG
((2R)-N-(1-cyanocyclopropyl)-3-methanesulfonyl-2-{[...)
Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C16H18F3N3O3S/c1-26(24,25)9-12(14(23)22-15(10-20)7-8-15)21-13(16(17,18)19)11-5-3-2-4-6-11/h2-6,12-13,21H,7-9H2,1H3,(H,22,23)/t12-,13-/m0/s1
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n/an/a 1.98E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19888
PNG
((2R)-2-[3-(4-{1-azabicyclo[2.2.2]octan-4-yl}phenyl...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)C12CCN(CC1)CC2
Show InChI InChI=1S/C27H33N3O/c1-20(2)18-25(26(31)29-14-13-28)23-5-3-4-22(19-23)21-6-8-24(9-7-21)27-10-15-30(16-11-27)17-12-27/h3-9,19-20,25H,10-12,14-18H2,1-2H3,(H,29,31)/t25-/m1/s1
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n/an/a 2.23E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 2.37E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19883
PNG
(N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)p...)
Show SMILES CC(C)CC(C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/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)
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n/an/a 2.41E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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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n/an/a 2.48E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19885
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpip...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCN(C)CC1
Show InChI InChI=1S/C25H32N4O/c1-19(2)17-24(25(30)27-12-11-26)22-6-4-5-21(18-22)20-7-9-23(10-8-20)29-15-13-28(3)14-16-29/h4-10,18-19,24H,12-17H2,1-3H3,(H,27,30)/t24-/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19503
PNG
((2R)-N-(1-cyanocyclopropyl)-3-{[(4-fluorophenyl)me...)
Show SMILES Fc1ccc(CS(=O)(=O)C[C@H](N[C@@H](c2ccccc2)C(F)(F)F)C(=O)NC2(CC2)C#N)cc1
Show InChI InChI=1S/C22H21F4N3O3S/c23-17-8-6-15(7-9-17)12-33(31,32)13-18(20(30)29-21(14-27)10-11-21)28-19(22(24,25)26)16-4-2-1-3-5-16/h1-9,18-19,28H,10-13H2,(H,29,30)/t18-,19-/m0/s1
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n/an/a 2.78E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19513
PNG
((2R)-3-(1,3-benzothiazole-2-sulfonyl)-N-(1-cyanocy...)
Show SMILES FC(F)(F)[C@@H](N[C@@H](CS(=O)(=O)c1nc2ccccc2s1)C(=O)NC1(CC1)C#N)c1ccccc1
Show InChI InChI=1S/C22H19F3N4O3S2/c23-22(24,25)18(14-6-2-1-3-7-14)27-16(19(30)29-21(13-26)10-11-21)12-34(31,32)20-28-15-8-4-5-9-17(15)33-20/h1-9,16,18,27H,10-12H2,(H,29,30)/t16-,18-/m0/s1
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n/an/a 2.97E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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 2.99E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19876
PNG
((2R)-N-(Cyanomethyl)-4-methyl-2-[4 -(4-pyridinyl)[...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C25H25N3O/c1-18(2)16-24(25(29)28-15-12-26)23-5-3-4-22(17-23)20-8-6-19(7-9-20)21-10-13-27-14-11-21/h3-11,13-14,17-18,24H,15-16H2,1-2H3,(H,28,29)/t24-/m1/s1
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PubMed
n/an/a 3.33E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19892
PNG
((2R)-N-(cyanomethyl)-2-(3-{4-[4-(2-hydroxyethyl)pi...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCN(CCO)CC1
Show InChI InChI=1S/C26H34N4O2/c1-20(2)18-25(26(32)28-11-10-27)23-5-3-4-22(19-23)21-6-8-24(9-7-21)30-14-12-29(13-15-30)16-17-31/h3-9,19-20,25,31H,11-18H2,1-2H3,(H,28,32)/t25-/m1/s1
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PubMed
n/an/a 3.34E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19898
PNG
(N-(cyanomethyl)-3-cyclopropyl-2-{3-[4-(4-methylpip...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cccc(c1)C(CC1CC1)C(=O)NCC#N
Show InChI InChI=1S/C25H30N4O/c1-28-13-15-29(16-14-28)23-9-7-20(8-10-23)21-3-2-4-22(18-21)24(17-19-5-6-19)25(30)27-12-11-26/h2-4,7-10,18-19,24H,5-6,12-17H2,1H3,(H,27,30)
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PubMed
n/an/a 3.43E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19510
PNG
((2R)-3-[(4-bromobenzene)sulfonyl]-N-(1-cyanocyclop...)
Show SMILES FC(F)(F)[C@@H](N[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)NC1(CC1)C#N)c1ccccc1
Show InChI InChI=1S/C21H19BrF3N3O3S/c22-15-6-8-16(9-7-15)32(30,31)12-17(19(29)28-20(13-26)10-11-20)27-18(21(23,24)25)14-4-2-1-3-5-14/h1-9,17-18,27H,10-12H2,(H,28,29)/t17-,18-/m0/s1
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PubMed
n/an/a 3.45E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19512
PNG
((2R)-N-(1-cyanocyclopropyl)-3-(1,3-thiazole-2-sulf...)
Show SMILES FC(F)(F)[C@@H](N[C@@H](CS(=O)(=O)c1nccs1)C(=O)NC1(CC1)C#N)c1ccccc1
Show InChI InChI=1S/C18H17F3N4O3S2/c19-18(20,21)14(12-4-2-1-3-5-12)24-13(15(26)25-17(11-22)6-7-17)10-30(27,28)16-23-8-9-29-16/h1-5,8-9,13-14,24H,6-7,10H2,(H,25,26)/t13-,14-/m0/s1
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PubMed
n/an/a 3.61E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19884
PNG
(N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazi...)
Show SMILES CC(C)CC(C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCN(C)CC1
Show InChI InChI=1S/C25H32N4O/c1-19(2)17-24(25(30)27-12-11-26)22-6-4-5-21(18-22)20-7-9-23(10-8-20)29-15-13-28(3)14-16-29/h4-10,18-19,24H,12-17H2,1-3H3,(H,27,30)
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PubMed
n/an/a 3.84E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19498
PNG
((2R)-N-(1-cyanocyclopropyl)-3-methanesulfonyl-2-{[...)
Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1cccc(F)c1)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C16H17F4N3O3S/c1-27(25,26)8-12(14(24)23-15(9-21)5-6-15)22-13(16(18,19)20)10-3-2-4-11(17)7-10/h2-4,7,12-13,22H,5-6,8H2,1H3,(H,23,24)/t12-,13-/m0/s1
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PubMed
n/an/a 3.85E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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=1S/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-/m1/s1
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PubMed
n/an/a 3.95E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 46: 3709-27 (2003)


Article DOI: 10.1021/jm0301078
BindingDB Entry DOI: 10.7270/Q2513WH4
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19507
PNG
((2R)-N-(1-cyanocyclopropyl)-3-{[(2-phenylphenyl)me...)
Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)Cc1ccccc1-c1ccccc1)C(=O)NC1(CC1)C#N)C(F)(F)F
Show InChI InChI=1S/C28H25F4N3O3S/c29-22-12-10-20(11-13-22)25(28(30,31)32)34-24(26(36)35-27(18-33)14-15-27)17-39(37,38)16-21-8-4-5-9-23(21)19-6-2-1-3-7-19/h1-13,24-25,34H,14-17H2,(H,35,36)/t24-,25-/m0/s1
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PubMed
n/an/a 4.04E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM19540
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1nc(C)no1)C(F)(F)F)C(=O)NCC#N
Show InChI InChI=1S/C19H22F3N5O2/c1-11(2)10-15(17(28)24-9-8-23)26-16(19(20,21)22)13-4-6-14(7-5-13)18-25-12(3)27-29-18/h4-7,11,15-16,26H,9-10H2,1-3H3,(H,24,28)/t15-,16-/m0/s1
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PubMed
n/an/a 4.07E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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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PubMed
n/an/a 4.20E+3n/a 2.90E+3n/an/a6.022



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 (B and K)


(Homo sapiens)
BDBM19516
PNG
((2S)-N-[(3S,5E)-6-(benzenesulfonyl)-4-oxo-1-phenyl...)
Show SMILES CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m1/s1
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PubMed
n/an/a 4.50E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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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PubMed
n/an/a 4.70E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 16: 1985-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.071
BindingDB Entry DOI: 10.7270/Q237770H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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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PubMed
n/an/a 4.80E+3n/a 61n/an/a6.022



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 (B and K)


(Homo sapiens)
BDBM19515
PNG
((2R)-N-(1-cyanocyclopropyl)-3-[(3,4-dichlorobenzen...)
Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NC1(CC1)C#N)C(F)(F)F
Show InChI InChI=1S/C21H17Cl2F4N3O3S/c22-15-6-5-14(9-16(15)23)34(32,33)10-17(19(31)30-20(11-28)7-8-20)29-18(21(25,26)27)12-1-3-13(24)4-2-12/h1-6,9,17-18,29H,7-8,10H2,(H,30,31)/t17-,18-/m0/s1
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n/an/a 4.81E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


Bioorg Med Chem Lett 17: 4929-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.023
BindingDB Entry DOI: 10.7270/Q26W98C3
More data for this
Ligand-Target Pair
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