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PubMed code 21030256

Compile data set for download or QSAR
Found 61 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Cathepsin S


(Homo sapiens (Human))		BDBM50331556
PNG
(2-chloro-N-(4-(1-methyl-1H-pyrazol-3-ylamino)-3,4-...)
Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C22H19ClF3N5O4/c1-12(19(32)21(34)29-16-8-10-31(2)30-16)28-20(33)14-6-7-15(17(18(14)23)22(24,25)26)35-11-13-5-3-4-9-27-13/h3-10,12H,11H2,1-2H3,(H,28,33)(H,29,30,34)
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331557
PNG
(2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C23H21ClF3N5O4/c1-3-15(20(33)22(35)30-17-9-11-32(2)31-17)29-21(34)14-7-8-16(18(19(14)24)23(25,26)27)36-12-13-6-4-5-10-28-13/h4-11,15H,3,12H2,1-2H3,(H,29,34)(H,30,31,35)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331558
PNG
(CHEMBL1289536 | N-(1-amino-1,2-dioxopentan-3-yl)-2...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O
Show InChI InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331575
PNG
(2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...)
Show SMILES CCCCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C25H25ClF3N5O4/c1-3-4-8-17(22(35)24(37)32-19-11-13-34(2)33-19)31-23(36)16-9-10-18(20(21(16)26)25(27,28)29)38-14-15-7-5-6-12-30-15/h5-7,9-13,17H,3-4,8,14H2,1-2H3,(H,31,36)(H,32,33,37)
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331574
PNG
(2-chloro-N-(4-methyl-1-(1-methyl-1H-pyrazol-3-ylam...)
Show SMILES CC(C)C(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C24H23ClF3N5O4/c1-13(2)20(21(34)23(36)30-17-9-11-33(3)32-17)31-22(35)15-7-8-16(18(19(15)25)24(26,27)28)37-12-14-6-4-5-10-29-14/h4-11,13,20H,12H2,1-3H3,(H,31,35)(H,30,32,36)
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n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331555
PNG
(CHEMBL1289305 | N-(1-(1H-pyrazol-3-ylamino)-1,2-di...)
Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn[nH]1
Show InChI InChI=1S/C16H14ClF3N4O3/c1-2-10(13(25)15(27)23-11-6-7-21-24-11)22-14(26)8-4-3-5-9(12(8)17)16(18,19)20/h3-7,10H,2H2,1H3,(H,22,26)(H2,21,23,24,27)
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n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331572
PNG
(CHEMBL1289423 | N-(4-(1H-pyrazol-3-ylamino)-3,4-di...)
Show SMILES CCOc1ccc(C(=O)NC(C)C(=O)C(=O)Nc2ccn[nH]2)c(Cl)c1C(F)(F)F
Show InChI InChI=1S/C17H16ClF3N4O4/c1-3-29-10-5-4-9(13(18)12(10)17(19,20)21)15(27)23-8(2)14(26)16(28)24-11-6-7-22-25-11/h4-8H,3H2,1-2H3,(H,23,27)(H2,22,24,25,28)
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n/an/a 2.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331573
PNG
(CHEMBL1289535 | N-(4-amino-3,4-dioxobutan-2-yl)-2-...)
Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O
Show InChI InChI=1S/C18H15ClF3N3O4/c1-9(15(26)16(23)27)25-17(28)11-5-6-12(13(14(11)19)18(20,21)22)29-8-10-4-2-3-7-24-10/h2-7,9H,8H2,1H3,(H2,23,27)(H,25,28)
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n/an/a 4.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331570
PNG
(2-chloro-N-(4-(1-methyl-1H-pyrazol-3-ylamino)-3,4-...)
Show SMILES CC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C16H14ClF3N4O3/c1-8(13(25)15(27)22-11-6-7-24(2)23-11)21-14(26)9-4-3-5-10(12(9)17)16(18,19)20/h3-8H,1-2H3,(H,21,26)(H,22,23,27)
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n/an/a 8.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331558
PNG
(CHEMBL1289536 | N-(1-amino-1,2-dioxopentan-3-yl)-2...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O
Show InChI InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)
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n/an/a 8.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))		BDBM50331569
PNG
(2-chloro-N-(4-(5-methyl-1H-pyrazol-3-ylamino)-3,4-...)
Show SMILES CC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1cc(C)n[nH]1
Show InChI InChI=1S/C16H14ClF3N4O3/c1-7-6-11(24-23-7)22-15(27)13(25)8(2)21-14(26)9-4-3-5-10(12(9)17)16(18,19)20/h3-6,8H,1-2H3,(H,21,26)(H2,22,23,24,27)
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n/an/a 10.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331571
PNG
(CHEMBL1289422 | N-(4-amino-3,4-dioxobutan-2-yl)-2-...)
Show SMILES CCOc1ccc(C(=O)NC(C)C(=O)C(N)=O)c(Cl)c1C(F)(F)F
Show InChI InChI=1S/C14H14ClF3N2O4/c1-3-24-8-5-4-7(10(15)9(8)14(16,17)18)13(23)20-6(2)11(21)12(19)22/h4-6H,3H2,1-2H3,(H2,19,22)(H,20,23)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331574
PNG
(2-chloro-N-(4-methyl-1-(1-methyl-1H-pyrazol-3-ylam...)
Show SMILES CC(C)C(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C24H23ClF3N5O4/c1-13(2)20(21(34)23(36)30-17-9-11-33(3)32-17)31-22(35)15-7-8-16(18(19(15)25)24(26,27)28)37-12-14-6-4-5-10-29-14/h4-11,13,20H,12H2,1-3H3,(H,31,35)(H,30,32,36)
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n/an/a 11.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331555
PNG
(CHEMBL1289305 | N-(1-(1H-pyrazol-3-ylamino)-1,2-di...)
Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn[nH]1
Show InChI InChI=1S/C16H14ClF3N4O3/c1-2-10(13(25)15(27)23-11-6-7-21-24-11)22-14(26)8-4-3-5-9(12(8)17)16(18,19)20/h3-7,10H,2H2,1H3,(H,22,26)(H2,21,23,24,27)
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n/an/a 11.7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331556
PNG
(2-chloro-N-(4-(1-methyl-1H-pyrazol-3-ylamino)-3,4-...)
Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C22H19ClF3N5O4/c1-12(19(32)21(34)29-16-8-10-31(2)30-16)28-20(33)14-6-7-15(17(18(14)23)22(24,25)26)35-11-13-5-3-4-9-27-13/h3-10,12H,11H2,1-2H3,(H,28,33)(H,29,30,34)
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n/an/a 12.9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331568
PNG
(CHEMBL1289193 | N-(4-(1H-pyrazol-3-ylamino)-3,4-di...)
Show SMILES CC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn[nH]1
Show InChI InChI=1S/C15H12ClF3N4O3/c1-7(12(24)14(26)22-10-5-6-20-23-10)21-13(25)8-3-2-4-9(11(8)16)15(17,18)19/h2-7H,1H3,(H,21,25)(H2,20,22,23,26)
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n/an/a 14.1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin L2


(Homo sapiens (Human))		BDBM50331557
PNG
(2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C23H21ClF3N5O4/c1-3-15(20(33)22(35)30-17-9-11-32(2)31-17)29-21(34)14-7-8-16(18(19(14)24)23(25,26)27)36-12-13-6-4-5-10-28-13/h4-11,15H,3,12H2,1-2H3,(H,29,34)(H,30,31,35)
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n/an/a 16.6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin V by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331564
PNG
(2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)be...)
Show SMILES CCC(NC(=O)c1cccc(c1C)C(F)(F)F)C=O
Show InChI InChI=1S/C13H14F3NO2/c1-3-9(7-18)17-12(19)10-5-4-6-11(8(10)2)13(14,15)16/h4-7,9H,3H2,1-2H3,(H,17,19)
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331553
PNG
(2-chloro-N-(4-(methylamino)-3,4-dioxobutan-2-yl)-4...)
Show SMILES CNC(=O)C(=O)C(C)NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H17ClF3N3O4/c1-10(16(27)18(29)24-2)26-17(28)12-6-7-13(14(15(12)20)19(21,22)23)30-9-11-5-3-4-8-25-11/h3-8,10H,9H2,1-2H3,(H,24,29)(H,26,28)
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n/an/a 19.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331557
PNG
(2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C23H21ClF3N5O4/c1-3-15(20(33)22(35)30-17-9-11-32(2)31-17)29-21(34)14-7-8-16(18(19(14)24)23(25,26)27)36-12-13-6-4-5-10-28-13/h4-11,15H,3,12H2,1-2H3,(H,29,34)(H,30,31,35)
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n/an/a 20.9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331569
PNG
(2-chloro-N-(4-(5-methyl-1H-pyrazol-3-ylamino)-3,4-...)
Show SMILES CC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1cc(C)n[nH]1
Show InChI InChI=1S/C16H14ClF3N4O3/c1-7-6-11(24-23-7)22-15(27)13(25)8(2)21-14(26)9-4-3-5-10(12(9)17)16(18,19)20/h3-6,8H,1-2H3,(H,21,26)(H2,22,23,24,27)
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n/an/a 26.3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin L2


(Homo sapiens (Human))		BDBM50331555
PNG
(CHEMBL1289305 | N-(1-(1H-pyrazol-3-ylamino)-1,2-di...)
Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn[nH]1
Show InChI InChI=1S/C16H14ClF3N4O3/c1-2-10(13(25)15(27)23-11-6-7-21-24-11)22-14(26)8-4-3-5-9(12(8)17)16(18,19)20/h3-7,10H,2H2,1H3,(H,22,26)(H2,21,23,24,27)
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n/an/a 29.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin V by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331567
PNG
(CHEMBL1289192 | N-(4-amino-3,4-dioxobutan-2-yl)-2-...)
Show SMILES CC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(N)=O
Show InChI InChI=1S/C12H10ClF3N2O3/c1-5(9(19)10(17)20)18-11(21)6-3-2-4-7(8(6)13)12(14,15)16/h2-5H,1H3,(H2,17,20)(H,18,21)
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n/an/a 30.9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331562
PNG
(2-chloro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)be...)
Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O
Show InChI InChI=1S/C12H11ClF3NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)
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n/an/a 31n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))		BDBM50331562
PNG
(2-chloro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)be...)
Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O
Show InChI InChI=1S/C12H11ClF3NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)
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n/an/a 32n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50313461
PNG
(4-propyl-6-(3-(trifluoromethyl)phenyl)pyrimidine-2...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H12F3N3/c1-2-4-12-8-13(21-14(9-19)20-12)10-5-3-6-11(7-10)15(16,17)18/h3,5-8H,2,4H2,1H3
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n/an/a 33n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))		BDBM50331570
PNG
(2-chloro-N-(4-(1-methyl-1H-pyrazol-3-ylamino)-3,4-...)
Show SMILES CC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C16H14ClF3N4O3/c1-8(13(25)15(27)22-11-6-7-24(2)23-11)21-14(26)9-4-3-5-10(12(9)17)16(18,19)20/h3-8H,1-2H3,(H,21,26)(H,22,23,27)
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n/an/a 33.1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331563
PNG
(2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)be...)
Show SMILES CCC(NC(=O)c1cccc(c1F)C(F)(F)F)C=O
Show InChI InChI=1S/C12H11F4NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)
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n/an/a 36n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin L2


(Homo sapiens (Human))		BDBM50331556
PNG
(2-chloro-N-(4-(1-methyl-1H-pyrazol-3-ylamino)-3,4-...)
Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C22H19ClF3N5O4/c1-12(19(32)21(34)29-16-8-10-31(2)30-16)28-20(33)14-6-7-15(17(18(14)23)22(24,25)26)35-11-13-5-3-4-9-27-13/h3-10,12H,11H2,1-2H3,(H,28,33)(H,29,30,34)
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n/an/a 36.3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin V by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331573
PNG
(CHEMBL1289535 | N-(4-amino-3,4-dioxobutan-2-yl)-2-...)
Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O
Show InChI InChI=1S/C18H15ClF3N3O4/c1-9(15(26)16(23)27)25-17(28)11-5-6-12(13(14(11)19)18(20,21)22)29-8-10-4-2-3-7-24-10/h2-7,9H,8H2,1H3,(H2,23,27)(H,25,28)
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n/an/a 37.2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50313461
PNG
(4-propyl-6-(3-(trifluoromethyl)phenyl)pyrimidine-2...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H12F3N3/c1-2-4-12-8-13(21-14(9-19)20-12)10-5-3-6-11(7-10)15(16,17)18/h3,5-8H,2,4H2,1H3
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n/an/a 41n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331553
PNG
(2-chloro-N-(4-(methylamino)-3,4-dioxobutan-2-yl)-4...)
Show SMILES CNC(=O)C(=O)C(C)NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H17ClF3N3O4/c1-10(16(27)18(29)24-2)26-17(28)12-6-7-13(14(15(12)20)19(21,22)23)30-9-11-5-3-4-8-25-11/h3-8,10H,9H2,1-2H3,(H,24,29)(H,26,28)
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n/an/a 46.8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331575
PNG
(2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...)
Show SMILES CCCCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C25H25ClF3N5O4/c1-3-4-8-17(22(35)24(37)32-19-11-13-34(2)33-19)31-23(36)16-9-10-18(20(21(16)26)25(27,28)29)38-14-15-7-5-6-12-30-15/h5-7,9-13,17H,3-4,8,14H2,1-2H3,(H,31,36)(H,32,33,37)
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n/an/a 47.9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331568
PNG
(CHEMBL1289193 | N-(4-(1H-pyrazol-3-ylamino)-3,4-di...)
Show SMILES CC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn[nH]1
Show InChI InChI=1S/C15H12ClF3N4O3/c1-7(12(24)14(26)22-10-5-6-20-23-10)21-13(25)8-3-2-4-9(11(8)16)15(17,18)19/h2-7H,1H3,(H,21,25)(H2,20,22,23,26)
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n/an/a 51.3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331557
PNG
(2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C23H21ClF3N5O4/c1-3-15(20(33)22(35)30-17-9-11-32(2)31-17)29-21(34)14-7-8-16(18(19(14)24)23(25,26)27)36-12-13-6-4-5-10-28-13/h4-11,15H,3,12H2,1-2H3,(H,29,34)(H,30,31,35)
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n/an/a 78n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as Lip10 accumulation by Western blotting

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331572
PNG
(CHEMBL1289423 | N-(4-(1H-pyrazol-3-ylamino)-3,4-di...)
Show SMILES CCOc1ccc(C(=O)NC(C)C(=O)C(=O)Nc2ccn[nH]2)c(Cl)c1C(F)(F)F
Show InChI InChI=1S/C17H16ClF3N4O4/c1-3-29-10-5-4-9(13(18)12(10)17(19,20)21)15(27)23-8(2)14(26)16(28)24-11-6-7-22-25-11/h4-8H,3H2,1-2H3,(H,23,27)(H2,22,24,25,28)
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n/an/a 91.2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331567
PNG
(CHEMBL1289192 | N-(4-amino-3,4-dioxobutan-2-yl)-2-...)
Show SMILES CC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(N)=O
Show InChI InChI=1S/C12H10ClF3N2O3/c1-5(9(19)10(17)20)18-11(21)6-3-2-4-7(8(6)13)12(14,15)16/h2-5H,1H3,(H2,17,20)(H,18,21)
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n/an/a 107n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331566
PNG
(2-chloro-N-(1-oxopropan-2-yl)-3-(trifluoromethyl)b...)
Show SMILES CC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O
Show InChI InChI=1S/C11H9ClF3NO2/c1-6(5-17)16-10(18)7-3-2-4-8(9(7)12)11(13,14)15/h2-6H,1H3,(H,16,18)
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n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50331557
PNG
(2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C23H21ClF3N5O4/c1-3-15(20(33)22(35)30-17-9-11-32(2)31-17)29-21(34)14-7-8-16(18(19(14)24)23(25,26)27)36-12-13-6-4-5-10-28-13/h4-11,15H,3,12H2,1-2H3,(H,29,34)(H,30,31,35)
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n/an/a 141n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331571
PNG
(CHEMBL1289422 | N-(4-amino-3,4-dioxobutan-2-yl)-2-...)
Show SMILES CCOc1ccc(C(=O)NC(C)C(=O)C(N)=O)c(Cl)c1C(F)(F)F
Show InChI InChI=1S/C14H14ClF3N2O4/c1-3-24-8-5-4-7(10(15)9(8)14(16,17)18)13(23)20-6(2)11(21)12(19)22/h4-6H,3H2,1-2H3,(H2,19,22)(H,20,23)
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n/an/a 195n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50331556
PNG
(2-chloro-N-(4-(1-methyl-1H-pyrazol-3-ylamino)-3,4-...)
Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C22H19ClF3N5O4/c1-12(19(32)21(34)29-16-8-10-31(2)30-16)28-20(33)14-6-7-15(17(18(14)23)22(24,25)26)35-11-13-5-3-4-9-27-13/h3-10,12H,11H2,1-2H3,(H,28,33)(H,29,30,34)
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n/an/a 479n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331565
PNG
(2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)b...)
Show SMILES CCC(NC(=O)c1cccc(c1OC)C(F)(F)F)C=O
Show InChI InChI=1S/C13H14F3NO3/c1-3-8(7-18)17-12(19)9-5-4-6-10(11(9)20-2)13(14,15)16/h4-8H,3H2,1-2H3,(H,17,19)
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n/an/a 692n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50331555
PNG
(CHEMBL1289305 | N-(1-(1H-pyrazol-3-ylamino)-1,2-di...)
Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn[nH]1
Show InChI InChI=1S/C16H14ClF3N4O3/c1-2-10(13(25)15(27)23-11-6-7-21-24-11)22-14(26)8-4-3-5-9(12(8)17)16(18,19)20/h3-7,10H,2H2,1H3,(H,22,26)(H2,21,23,24,27)
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n/an/a 891n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331561
PNG
(CHEMBL1288588 | N-(1-oxobutan-2-yl)-3-(trifluorome...)
Show SMILES CCC(NC(=O)c1cccc(c1)C(F)(F)F)C=O
Show InChI InChI=1S/C12H12F3NO2/c1-2-10(7-17)16-11(18)8-4-3-5-9(6-8)12(13,14)15/h3-7,10H,2H2,1H3,(H,16,18)
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n/an/a 1.07E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin L2


(Homo sapiens (Human))		BDBM50331553
PNG
(2-chloro-N-(4-(methylamino)-3,4-dioxobutan-2-yl)-4...)
Show SMILES CNC(=O)C(=O)C(C)NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H17ClF3N3O4/c1-10(16(27)18(29)24-2)26-17(28)12-6-7-13(14(15(12)20)19(21,22)23)30-9-11-5-3-4-8-25-11/h3-8,10H,9H2,1-2H3,(H,24,29)(H,26,28)
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n/an/a 1.12E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin V by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331555
PNG
(CHEMBL1289305 | N-(1-(1H-pyrazol-3-ylamino)-1,2-di...)
Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn[nH]1
Show InChI InChI=1S/C16H14ClF3N4O3/c1-2-10(13(25)15(27)23-11-6-7-21-24-11)22-14(26)8-4-3-5-9(12(8)17)16(18,19)20/h3-7,10H,2H2,1H3,(H,22,26)(H2,21,23,24,27)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as Lip10 accumulation by Western blotting

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331558
PNG
(CHEMBL1289536 | N-(1-amino-1,2-dioxopentan-3-yl)-2...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O
Show InChI InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)
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n/an/a 1.93E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as Lip10 accumulation by Western blotting

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50331557
PNG
(2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C23H21ClF3N5O4/c1-3-15(20(33)22(35)30-17-9-11-32(2)31-17)29-21(34)14-7-8-16(18(19(14)24)23(25,26)27)36-12-13-6-4-5-10-28-13/h4-11,15H,3,12H2,1-2H3,(H,29,34)(H,30,31,35)
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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 cathepsin B by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50331555
PNG
(CHEMBL1289305 | N-(1-(1H-pyrazol-3-ylamino)-1,2-di...)
Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn[nH]1
Show InChI InChI=1S/C16H14ClF3N4O3/c1-2-10(13(25)15(27)23-11-6-7-21-24-11)22-14(26)8-4-3-5-9(12(8)17)16(18,19)20/h3-7,10H,2H2,1H3,(H,22,26)(H2,21,23,24,27)
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n/an/a 5.75E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50331554
PNG
(2-chloro-N-(4-(dimethylamino)-3,4-dioxobutan-2-yl)...)
Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)N(C)C
Show InChI InChI=1S/C20H19ClF3N3O4/c1-11(17(28)19(30)27(2)3)26-18(29)13-7-8-14(15(16(13)21)20(22,23)24)31-10-12-6-4-5-9-25-12/h4-9,11H,10H2,1-3H3,(H,26,29)
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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 cathepsin L by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50331553
PNG
(2-chloro-N-(4-(methylamino)-3,4-dioxobutan-2-yl)-4...)
Show SMILES CNC(=O)C(=O)C(C)NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H17ClF3N3O4/c1-10(16(27)18(29)24-2)26-17(28)12-6-7-13(14(15(12)20)19(21,22)23)30-9-11-5-3-4-8-25-11/h3-8,10H,9H2,1-2H3,(H,24,29)(H,26,28)
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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 cathepsin B by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331554
PNG
(2-chloro-N-(4-(dimethylamino)-3,4-dioxobutan-2-yl)...)
Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)N(C)C
Show InChI InChI=1S/C20H19ClF3N3O4/c1-11(17(28)19(30)27(2)3)26-18(29)13-7-8-14(15(16(13)21)20(22,23)24)31-10-12-6-4-5-9-25-12/h4-9,11H,10H2,1-3H3,(H,26,29)
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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 cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin L2


(Homo sapiens (Human))		BDBM50331554
PNG
(2-chloro-N-(4-(dimethylamino)-3,4-dioxobutan-2-yl)...)
Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)N(C)C
Show InChI InChI=1S/C20H19ClF3N3O4/c1-11(17(28)19(30)27(2)3)26-18(29)13-7-8-14(15(16(13)21)20(22,23)24)31-10-12-6-4-5-9-25-12/h4-9,11H,10H2,1-3H3,(H,26,29)
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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 cathepsin V by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331560
PNG
(CHEMBL1288587 | N-(2-oxoethyl)-3-(trifluoromethyl)...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC=O
Show InChI InChI=1S/C10H8F3NO2/c11-10(12,13)8-3-1-2-7(6-8)9(16)14-4-5-15/h1-3,5-6H,4H2,(H,14,16)
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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 cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50331554
PNG
(2-chloro-N-(4-(dimethylamino)-3,4-dioxobutan-2-yl)...)
Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)N(C)C
Show InChI InChI=1S/C20H19ClF3N3O4/c1-11(17(28)19(30)27(2)3)26-18(29)13-7-8-14(15(16(13)21)20(22,23)24)31-10-12-6-4-5-9-25-12/h4-9,11H,10H2,1-3H3,(H,26,29)
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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 cathepsin B by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331559
PNG
(CHEMBL1288586 | N-(cyanomethyl)-3-(trifluoromethyl...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC#N
Show InChI InChI=1S/C10H7F3N2O/c11-10(12,13)8-3-1-2-7(6-8)9(16)15-5-4-14/h1-3,6H,5H2,(H,15,16)
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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 cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50331553
PNG
(2-chloro-N-(4-(methylamino)-3,4-dioxobutan-2-yl)-4...)
Show SMILES CNC(=O)C(=O)C(C)NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H17ClF3N3O4/c1-10(16(27)18(29)24-2)26-17(28)12-6-7-13(14(15(12)20)19(21,22)23)30-9-11-5-3-4-8-25-11/h3-8,10H,9H2,1-2H3,(H,24,29)(H,26,28)
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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 cathepsin L by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331560
PNG
(CHEMBL1288587 | N-(2-oxoethyl)-3-(trifluoromethyl)...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC=O
Show InChI InChI=1S/C10H8F3NO2/c11-10(12,13)8-3-1-2-7(6-8)9(16)14-4-5-15/h1-3,5-6H,4H2,(H,14,16)
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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 cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50331559
PNG
(CHEMBL1288586 | N-(cyanomethyl)-3-(trifluoromethyl...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)NCC#N
Show InChI InChI=1S/C10H7F3N2O/c11-10(12,13)8-3-1-2-7(6-8)9(16)15-5-4-14/h1-3,6H,5H2,(H,15,16)
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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 cathepsin S by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50331554
PNG
(2-chloro-N-(4-(dimethylamino)-3,4-dioxobutan-2-yl)...)
Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)N(C)C
Show InChI InChI=1S/C20H19ClF3N3O4/c1-11(17(28)19(30)27(2)3)26-18(29)13-7-8-14(15(16(13)21)20(22,23)24)31-10-12-6-4-5-9-25-12/h4-9,11H,10H2,1-3H3,(H,26,29)
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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 cathepsin K by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50331556
PNG
(2-chloro-N-(4-(1-methyl-1H-pyrazol-3-ylamino)-3,4-...)
Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1S/C22H19ClF3N5O4/c1-12(19(32)21(34)29-16-8-10-31(2)30-16)28-20(33)14-6-7-15(17(18(14)23)22(24,25)26)35-11-13-5-3-4-9-27-13/h3-10,12H,11H2,1-2H3,(H,28,33)(H,29,30,34)
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n/an/a 1.51E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B by fluorescence assay

Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%