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14 similar compounds to monomer 50233031

Compile data set for download or QSAR
Wt: 507.5
BDBM19491
Wt: 583.6
BDBM50233032
Wt: 615.6
BDBM50233034
Wt: 615.6
BDBM50233036
Wt: 589.7
BDBM50233037
Wt: 602.4
BDBM50233038
Wt: 561.6
BDBM50233039
Wt: 525.5
BDBM50255753
Purchase
Wt: 499.5
BDBM50331782
Wt: 581.5
BDBM50331783
Wt: 603.6
BDBM50331784
Wt: 615.6
BDBM50331785
Wt: 489.5
BDBM50336089
Wt: 507.5
BDBM50336090

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 65 hits for monomerid = 19491,50233032,50233034,50233036,50233037,50233038,50233039,50255753,50331782,50331783,50331784,50331785,50336089,50336090   
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 S


(Homo sapiens (Human))
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=1/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-/s2
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n/an/a 265n/an/an/an/a6.522



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: 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 (Human))
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=1/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-/s2
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n/an/a 7.74E+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 ...


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


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


(Oryctolagus cuniculus (rabbit))
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=1/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-/s2
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n/an/a 0.300n/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 L1


(Homo sapiens (Human))
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=1/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-/s2
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n/an/a 456n/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 K


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1/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-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 19: 675-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.053
BindingDB Entry DOI: 10.7270/Q21V5DVM
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1/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-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


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


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


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1/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-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


J Med Chem 53: 4332-53 (2010)


Article DOI: 10.1021/jm9018756
BindingDB Entry DOI: 10.7270/Q21R6QPF
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50336089
PNG
((S)-N-(1-cyanocyclopropyl)-2-((S)-2,2-difluoro-1-(...)
Show SMILES CC(C)C[C@H](N[C@H](C(F)F)c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(=O)NC1(CC1)C#N
Show InChI InChI=1/C25H29F2N3O3S/c1-16(2)14-21(24(31)30-25(15-28)12-13-25)29-22(23(26)27)19-6-4-17(5-7-19)18-8-10-20(11-9-18)34(3,32)33/h4-11,16,21-23,29H,12-14H2,1-3H3,(H,30,31)/t21-,22-/s2
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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 humanized rabbit cathepsin K


Bioorg Med Chem Lett 21: 920-3 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.070
BindingDB Entry DOI: 10.7270/Q2Z89CQF
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
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=1/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-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 21: 920-3 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.070
BindingDB Entry DOI: 10.7270/Q2Z89CQF
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50336090
PNG
((S)-N-(1-cyanocyclopropyl)-2-((S)-2,2-difluoro-1-(...)
Show SMILES CC(C)(F)C[C@H](N[C@H](C(F)F)c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(=O)NC1(CC1)C#N
Show InChI InChI=1/C25H28F3N3O3S/c1-24(2,28)14-20(23(32)31-25(15-29)12-13-25)30-21(22(26)27)18-6-4-16(5-7-18)17-8-10-19(11-9-17)35(3,33)34/h4-11,20-22,30H,12-14H2,1-3H3,(H,31,32)/t20-,21-/s2
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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 humanized rabbit cathepsin K


Bioorg Med Chem Lett 21: 920-3 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.070
BindingDB Entry DOI: 10.7270/Q2Z89CQF
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1/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-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 21: 920-3 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.070
BindingDB Entry DOI: 10.7270/Q2Z89CQF
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50331782
PNG
((S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-((S)-2,2,2...)
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)NCC#N
Show InChI InChI=1/C23H25F4N3O3S/c1-22(2,24)14-19(21(31)29-13-12-28)30-20(23(25,26)27)17-6-4-15(5-7-17)16-8-10-18(11-9-16)34(3,32)33/h4-11,19-20,30H,13-14H2,1-3H3,(H,29,31)/t19-,20-/s2
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n/an/a 3.82E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cat L


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50331783
PNG
((S)-N-((S)-1-cyano-3,3,3-trifluoropropyl)-4-fluoro...)
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)N[C@@H](CC(F)(F)F)C#N
Show InChI InChI=1/C25H26F7N3O3S/c1-23(2,26)13-20(22(36)34-18(14-33)12-24(27,28)29)35-21(25(30,31)32)17-6-4-15(5-7-17)16-8-10-19(11-9-16)39(3,37)38/h4-11,18,20-21,35H,12-13H2,1-3H3,(H,34,36)/t18-,20-,21-/s2
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n/an/a 2.63E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cat L


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50331784
PNG
((S)-N-((S)-1-cyano-3-phenylpropyl)-4-fluoro-4-meth...)
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)N[C@@H](CCc1ccccc1)C#N
Show InChI InChI=1/C31H33F4N3O3S/c1-30(2,32)19-27(29(39)37-25(20-36)16-9-21-7-5-4-6-8-21)38-28(31(33,34)35)24-12-10-22(11-13-24)23-14-17-26(18-15-23)42(3,40)41/h4-8,10-15,17-18,25,27-28,38H,9,16,19H2,1-3H3,(H,37,39)/t25-,27-,28-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cat L


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50331785
PNG
((S)-N-((S)-cyano(1-phenylcyclopropyl)methyl)-4-flu...)
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)N[C@H](C#N)C1(CC1)c1ccccc1
Show InChI InChI=1/C32H33F4N3O3S/c1-30(2,33)19-26(29(40)39-27(20-37)31(17-18-31)24-7-5-4-6-8-24)38-28(32(34,35)36)23-11-9-21(10-12-23)22-13-15-25(16-14-22)43(3,41)42/h4-16,26-28,38H,17-19H2,1-3H3,(H,39,40)/t26-,27+,28-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cat L


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331782
PNG
((S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-((S)-2,2,2...)
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)NCC#N
Show InChI InChI=1/C23H25F4N3O3S/c1-22(2,24)14-19(21(31)29-13-12-28)30-20(23(25,26)27)17-6-4-15(5-7-17)16-8-10-18(11-9-16)34(3,32)33/h4-11,19-20,30H,13-14H2,1-3H3,(H,29,31)/t19-,20-/s2
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n/an/a 183n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331783
PNG
((S)-N-((S)-1-cyano-3,3,3-trifluoropropyl)-4-fluoro...)
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)N[C@@H](CC(F)(F)F)C#N
Show InChI InChI=1/C25H26F7N3O3S/c1-23(2,26)13-20(22(36)34-18(14-33)12-24(27,28)29)35-21(25(30,31)32)17-6-4-15(5-7-17)16-8-10-19(11-9-16)39(3,37)38/h4-11,18,20-21,35H,12-13H2,1-3H3,(H,34,36)/t18-,20-,21-/s2
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n/an/a 130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331784
PNG
((S)-N-((S)-1-cyano-3-phenylpropyl)-4-fluoro-4-meth...)
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)N[C@@H](CCc1ccccc1)C#N
Show InChI InChI=1/C31H33F4N3O3S/c1-30(2,32)19-27(29(39)37-25(20-36)16-9-21-7-5-4-6-8-21)38-28(31(33,34)35)24-12-10-22(11-13-24)23-14-17-26(18-15-23)42(3,40)41/h4-8,10-15,17-18,25,27-28,38H,9,16,19H2,1-3H3,(H,37,39)/t25-,27-,28-/s2
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n/an/a 510n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50331785
PNG
((S)-N-((S)-cyano(1-phenylcyclopropyl)methyl)-4-flu...)
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)N[C@H](C#N)C1(CC1)c1ccccc1
Show InChI InChI=1/C32H33F4N3O3S/c1-30(2,33)19-26(29(40)39-27(20-37)31(17-18-31)24-7-5-4-6-8-24)38-28(32(34,35)36)23-11-9-21(10-12-23)22-13-15-25(16-14-22)43(3,41)42/h4-16,26-28,38H,17-19H2,1-3H3,(H,39,40)/t26-,27+,28-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypanosoma cruzi Cruzipain


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50331782
PNG
((S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-((S)-2,2,2...)
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)NCC#N
Show InChI InChI=1/C23H25F4N3O3S/c1-22(2,24)14-19(21(31)29-13-12-28)30-20(23(25,26)27)17-6-4-15(5-7-17)16-8-10-18(11-9-16)34(3,32)33/h4-11,19-20,30H,13-14H2,1-3H3,(H,29,31)/t19-,20-/s2
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n/an/a 312n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cat B in HepG2 cells


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50331783
PNG
((S)-N-((S)-1-cyano-3,3,3-trifluoropropyl)-4-fluoro...)
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)N[C@@H](CC(F)(F)F)C#N
Show InChI InChI=1/C25H26F7N3O3S/c1-23(2,26)13-20(22(36)34-18(14-33)12-24(27,28)29)35-21(25(30,31)32)17-6-4-15(5-7-17)16-8-10-19(11-9-16)39(3,37)38/h4-11,18,20-21,35H,12-13H2,1-3H3,(H,34,36)/t18-,20-,21-/s2
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n/an/a 668n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cat B in HepG2 cells


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50331784
PNG
((S)-N-((S)-1-cyano-3-phenylpropyl)-4-fluoro-4-meth...)
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)N[C@@H](CCc1ccccc1)C#N
Show InChI InChI=1/C31H33F4N3O3S/c1-30(2,32)19-27(29(39)37-25(20-36)16-9-21-7-5-4-6-8-21)38-28(31(33,34)35)24-12-10-22(11-13-24)23-14-17-26(18-15-23)42(3,40)41/h4-8,10-15,17-18,25,27-28,38H,9,16,19H2,1-3H3,(H,37,39)/t25-,27-,28-/s2
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n/an/a 397n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cat B in HepG2 cells


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50331785
PNG
((S)-N-((S)-cyano(1-phenylcyclopropyl)methyl)-4-flu...)
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)N[C@H](C#N)C1(CC1)c1ccccc1
Show InChI InChI=1/C32H33F4N3O3S/c1-30(2,33)19-26(29(40)39-27(20-37)31(17-18-31)24-7-5-4-6-8-24)38-28(32(34,35)36)23-11-9-21(10-12-23)22-13-15-25(16-14-22)43(3,41)42/h4-16,26-28,38H,17-19H2,1-3H3,(H,39,40)/t26-,27+,28-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cat B in HepG2 cells


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cathepsin F


(Homo sapiens (Human))
BDBM50331782
PNG
((S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-((S)-2,2,2...)
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)NCC#N
Show InChI InChI=1/C23H25F4N3O3S/c1-22(2,24)14-19(21(31)29-13-12-28)30-20(23(25,26)27)17-6-4-15(5-7-17)16-8-10-18(11-9-16)34(3,32)33/h4-11,19-20,30H,13-14H2,1-3H3,(H,29,31)/t19-,20-/s2
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n/an/a 547n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cat F expressed in rabbit HIG82 cells


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cathepsin F


(Homo sapiens (Human))
BDBM50331783
PNG
((S)-N-((S)-1-cyano-3,3,3-trifluoropropyl)-4-fluoro...)
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)N[C@@H](CC(F)(F)F)C#N
Show InChI InChI=1/C25H26F7N3O3S/c1-23(2,26)13-20(22(36)34-18(14-33)12-24(27,28)29)35-21(25(30,31)32)17-6-4-15(5-7-17)16-8-10-19(11-9-16)39(3,37)38/h4-11,18,20-21,35H,12-13H2,1-3H3,(H,34,36)/t18-,20-,21-/s2
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n/an/a 654n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cat F expressed in rabbit HIG82 cells


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cathepsin F


(Homo sapiens (Human))
BDBM50331784
PNG
((S)-N-((S)-1-cyano-3-phenylpropyl)-4-fluoro-4-meth...)
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)N[C@@H](CCc1ccccc1)C#N
Show InChI InChI=1/C31H33F4N3O3S/c1-30(2,32)19-27(29(39)37-25(20-36)16-9-21-7-5-4-6-8-21)38-28(31(33,34)35)24-12-10-22(11-13-24)23-14-17-26(18-15-23)42(3,40)41/h4-8,10-15,17-18,25,27-28,38H,9,16,19H2,1-3H3,(H,37,39)/t25-,27-,28-/s2
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n/an/a 3.24E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cat F expressed in rabbit HIG82 cells


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cathepsin F


(Homo sapiens (Human))
BDBM50331785
PNG
((S)-N-((S)-cyano(1-phenylcyclopropyl)methyl)-4-flu...)
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)N[C@H](C#N)C1(CC1)c1ccccc1
Show InChI InChI=1/C32H33F4N3O3S/c1-30(2,33)19-26(29(40)39-27(20-37)31(17-18-31)24-7-5-4-6-8-24)38-28(32(34,35)36)23-11-9-21(10-12-23)22-13-15-25(16-14-22)43(3,41)42/h4-16,26-28,38H,17-19H2,1-3H3,(H,39,40)/t26-,27+,28-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cat F expressed in rabbit HIG82 cells


Bioorg Med Chem Lett 20: 7444-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.015
BindingDB Entry DOI: 10.7270/Q29S1R8D
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1/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-/s2
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n/an/a 183n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50233032
PNG
((S)-4,4-difluoro-2-[(S)-2,2,2-trifluoro-1-(4'-meth...)
Show SMILES CC(F)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
Show InChI InChI=1S/C28H30F5N3O3S/c1-26(29,30)15-23(25(37)36-27(16-34,20-9-10-20)21-11-12-21)35-24(28(31,32)33)19-5-3-17(4-6-19)18-7-13-22(14-8-18)40(2,38)39/h3-8,13-14,20-21,23-24,35H,9-12,15H2,1-2H3,(H,36,37)/t23-,24-/m0/s1
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n/an/a 472n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


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


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


(Homo sapiens (Human))
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=1/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-/s2
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n/an/a 60n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


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


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


(Homo sapiens (Human))
BDBM50233034
PNG
((2S,4R)-5,5,5-trifluoro-4-methyl-2-[(S)-2,2,2-trif...)
Show SMILES C[C@H](C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C29H31F6N3O3S/c1-17(28(30,31)32)15-24(26(39)38-27(16-36,21-9-10-21)22-11-12-22)37-25(29(33,34)35)20-5-3-18(4-6-20)19-7-13-23(14-8-19)42(2,40)41/h3-8,13-14,17,21-22,24-25,37H,9-12,15H2,1-2H3,(H,38,39)/t17-,24+,25+/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


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


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


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1/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-/s2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


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


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin 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=1/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-/s2
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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


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


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


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



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


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


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


(Homo sapiens (Human))
BDBM50233032
PNG
((S)-4,4-difluoro-2-[(S)-2,2,2-trifluoro-1-(4'-meth...)
Show SMILES CC(F)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
Show InChI InChI=1S/C28H30F5N3O3S/c1-26(29,30)15-23(25(37)36-27(16-34,20-9-10-20)21-11-12-21)35-24(28(31,32)33)19-5-3-17(4-6-19)18-7-13-22(14-8-18)40(2,38)39/h3-8,13-14,20-21,23-24,35H,9-12,15H2,1-2H3,(H,36,37)/t23-,24-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B


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


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


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



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


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


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


(Homo sapiens (Human))
BDBM50233038
PNG
((S)-4,4-dichloro-N-(cyano-dicyclopropyl-methyl)-2-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC(Cl)Cl)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C27H28Cl2F3N3O3S/c1-39(37,38)21-12-6-17(7-13-21)16-2-4-18(5-3-16)24(27(30,31)32)34-22(14-23(28)29)25(36)35-26(15-33,19-8-9-19)20-10-11-20/h2-7,12-13,19-20,22-24,34H,8-11,14H2,1H3,(H,35,36)/t22-,24-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


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


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


(Homo sapiens (Human))
BDBM50233039
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
Show InChI InChI=1S/C29H34F3N3O3S/c1-18(2)16-25(27(36)35-28(17-33,22-10-11-22)23-12-13-23)34-26(29(30,31)32)21-6-4-19(5-7-21)20-8-14-24(15-9-20)39(3,37)38/h4-9,14-15,18,22-23,25-26,34H,10-13,16H2,1-3H3,(H,35,36)/t25-,26-/m0/s1
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n/an/a 456n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


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


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


(Homo sapiens (Human))
BDBM50233037
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CCC1)C1CCC1
Show InChI InChI=1S/C31H38F3N3O3S/c1-20(2)18-27(29(38)37-30(19-35,24-6-4-7-24)25-8-5-9-25)36-28(31(32,33)34)23-12-10-21(11-13-23)22-14-16-26(17-15-22)41(3,39)40/h10-17,20,24-25,27-28,36H,4-9,18H2,1-3H3,(H,37,38)/t27-,28-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


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


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


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1/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-/s2
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n/an/a 795n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin F


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


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


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1/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-/s2
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n/an/a>10n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin H


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


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


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1/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-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


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


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


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1/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-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


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


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


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



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


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


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


(Homo sapiens (Human))
BDBM50233038
PNG
((S)-4,4-dichloro-N-(cyano-dicyclopropyl-methyl)-2-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC(Cl)Cl)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C27H28Cl2F3N3O3S/c1-39(37,38)21-12-6-17(7-13-21)16-2-4-18(5-3-16)24(27(30,31)32)34-22(14-23(28)29)25(36)35-26(15-33,19-8-9-19)20-10-11-20/h2-7,12-13,19-20,22-24,34H,8-11,14H2,1H3,(H,35,36)/t22-,24-/m0/s1
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n/an/a 1.53E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B


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


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


(Homo sapiens (Human))
BDBM50233034
PNG
((2S,4R)-5,5,5-trifluoro-4-methyl-2-[(S)-2,2,2-trif...)
Show SMILES C[C@H](C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C29H31F6N3O3S/c1-17(28(30,31)32)15-24(26(39)38-27(16-36,21-9-10-21)22-11-12-22)37-25(29(33,34)35)20-5-3-18(4-6-20)19-7-13-23(14-8-19)42(2,40)41/h3-8,13-14,17,21-22,24-25,37H,9-12,15H2,1-2H3,(H,38,39)/t17-,24+,25+/m1/s1
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n/an/a 2.65E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


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


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


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1/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-/s2
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n/an/a 4.84E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L in human HepG2 cells


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


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


(Homo sapiens (Human))
BDBM50233037
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CCC1)C1CCC1
Show InChI InChI=1S/C31H38F3N3O3S/c1-20(2)18-27(29(38)37-30(19-35,24-6-4-7-24)25-8-5-9-25)36-28(31(32,33)34)23-12-10-21(11-13-23)22-14-16-26(17-15-22)41(3,39)40/h10-17,20,24-25,27-28,36H,4-9,18H2,1-3H3,(H,37,38)/t27-,28-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


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


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


(Homo sapiens (Human))
BDBM50233039
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
Show InChI InChI=1S/C29H34F3N3O3S/c1-18(2)16-25(27(36)35-28(17-33,22-10-11-22)23-12-13-23)34-26(29(30,31)32)21-6-4-19(5-7-21)20-8-14-24(15-9-20)39(3,37)38/h4-9,14-15,18,22-23,25-26,34H,10-13,16H2,1-3H3,(H,35,36)/t25-,26-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


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


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


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
Show InChI InChI=1/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-/s2
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n/an/a 1.05E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B in human HepG2 cells


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


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